# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1756 (Mon Jul 24 07:18:00 2014)
#   - file written: Wed Aug 20 14:08:57 2014
#
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
LIG        LIG 'Unknown                  ' ligand 131 67 .
#
data_comp_LIG
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
LIG         C01    C   CH3   .        -14.6060    1.2217   11.1809
LIG         C02    C   CH2   .        -14.6144    2.7190   10.8753
LIG         C03    C   CH2   .        -15.0058    3.0157    9.4230
LIG         C04    C   CH2   .        -14.4968    4.3931    8.9521
LIG         C05    C   CH2   .        -13.3903    4.2735    7.8524
LIG         C06    C   CH2   .        -12.6609    5.6313    7.5930
LIG         C07    C   CH2   .        -12.1092    5.7419    6.1189
LIG         C08    C   CH2   .        -10.7772    4.9390    5.9190
LIG         C09    C   C1    .         -9.8851    5.6629    4.8546
LIG         C10    C   C1    .         -8.6378    5.2161    4.6034
LIG         C11    C   CH2   .         -8.0944    4.0035    5.3574
LIG         C12    C   CH2   .         -6.5567    3.9981    5.2817
LIG         C13    C   CH2   .         -5.9718    2.5871    5.4352
LIG         C14    C   CH2   .         -4.4663    2.6100    5.7400
LIG         C15    C   CH2   .         -4.0134    1.3717    6.5374
LIG         C16    C   CH2   .         -2.5320    1.4527    6.9512
LIG         C17    C   CH2   .         -1.9725    0.0792    7.4114
LIG         C18    C   C     .         -1.2222   -0.6607    6.2762
LIG         O19    O   O     .         -0.8498   -0.0622    5.3235
LIG         S20    S   S2    .         -0.8922   -2.4703    6.4152
LIG         C21    C   CH2   .          0.5398   -2.9181    5.3467
LIG         C22    C   CH2   .          0.8510   -4.4219    5.4980
LIG         N23    N   NH1   .          1.8569   -4.8391    4.5094
LIG         C24    C   C     .          2.6310   -3.8301    3.7817
LIG         O25    O   O     .          3.7806   -3.6766    4.0248
LIG         C26    C   CH2   .          1.9661   -3.0090    2.6690
LIG         C27    C   CH2   .          2.9967   -2.4002    1.6935
LIG         N28    N   NH1   .          2.6035   -2.6665    0.3016
LIG         C29    C   C     .          3.5412   -3.3309   -0.6108
LIG         O30    O   O     .          4.4530   -3.9433   -0.1771
LIG         C31    C   CH1   .          3.3170   -3.2592   -2.1314
LIG         O32    O   OH1   .          1.9598   -3.3121   -2.4003
LIG         C33    C   CT    .          4.0197   -4.4444   -2.8106
LIG         C34    C   CH3   .          3.1375   -4.9784   -3.9496
LIG         C35    C   CH3   .          4.2568   -5.5615   -1.7773
LIG         C36    C   CH2   .          5.3702   -3.9808   -3.3834
LIG         O37    O   O2    .          5.4805   -4.4606   -4.6958
LIG         P38    P   P     .          5.9480   -3.4056   -5.8879
LIG         O39    O   OP    .          4.8506   -3.2948   -6.9214
LIG         O40    O   O     .          7.2091   -3.9155   -6.5452
LIG         O41    O   O2    .          6.2344   -1.9160   -5.2263
LIG         P42    P   P     .          7.7517   -1.3312   -4.9002
LIG         O43    O   OP    .          7.6464   -0.1554   -3.9526
LIG         O44    O   O     .          8.5838   -2.4188   -4.2627
LIG         O45    O   O2    .          8.4751   -0.8366   -6.3205
LIG         C46    C   CH2   .          9.1483   -1.8006   -7.1078
LIG         C47    C   CH1   .         10.1786   -1.0773   -7.9807
LIG         O48    O   O2    .         10.4710   -1.7925   -9.0006
LIG         C49    C   CH1   .         10.7295   -0.8083  -10.1235
LIG         C50    C   CH1   .         10.2059    0.5740   -9.6021
LIG         O51    O   OH1   .         11.3780    1.4802   -9.2503
LIG         C52    C   CH1   .          9.5429    0.3126   -8.5782
LIG         O53    O   O2    .          9.6844    1.4070   -7.5859
LIG         P54    P   P     .          8.5361    2.5759   -7.5454
LIG         O55    O   OP    .          7.2136    1.9976   -7.9906
LIG         O56    O   OP    .          8.9303    3.7008   -8.4708
LIG         O57    O   O     .          8.4058    3.1038   -6.1400
LIG         N58    N   NR5   .         10.0572   -1.1749  -11.2309
LIG         C59    C   CR15  .          9.2649   -2.2287  -11.3403
LIG         N60    N   N     .          8.6667   -2.2149  -12.5234
LIG         C61    C   CR56  .          9.0853   -1.1255  -13.1900
LIG         C62    C   CR6   .          8.8366   -0.5884  -14.4702
LIG         N63    N   NH2   .          7.8574   -1.2169  -15.3517
LIG         N64    N   N     .          9.4517    0.5228  -14.8435
LIG         C65    C   CR16  .         10.2999    1.1323  -14.0187
LIG         N66    N   N     .         10.5626    0.6629  -12.8082
LIG         C67    C   CR56  .          9.9697   -0.4618  -12.3708
LIG        H311    H   HCH1  .          3.7247   -2.3298   -2.5133
LIG        H471    H   HCH1  .         11.0720   -0.8627   -7.4056
LIG        H491    H   HCH1  .         11.7932   -0.7509  -10.3329
LIG        H501    H   HCH1  .          9.5772    1.0434  -10.3485
LIG        H521    H   HCH1  .          8.5033    0.1696   -8.8319
LIG        H011    H   HCH3  .        -14.2471    1.0616   12.1914
LIG        H012    H   HCH3  .        -15.6145    0.8270   11.0879
LIG        H013    H   HCH3  .        -13.9512    0.7121   10.4787
LIG        H021    H   HCH2  .        -15.3242    3.2101   11.5389
LIG        H022    H   HCH2  .        -13.6230    3.1211   11.0608
LIG        H031    H   HCH2  .        -14.5881    2.2507    8.7841
LIG        H032    H   HCH2  .        -16.0869    2.9926    9.3384
LIG        H041    H   HCH2  .        -15.3317    4.9579    8.5512
LIG        H042    H   HCH2  .        -14.0896    4.9251    9.8029
LIG        H051    H   HCH2  .        -12.6584    3.5361    8.1689
LIG        H052    H   HCH2  .        -13.8494    3.9390    6.9271
LIG        H061    H   HCH2  .        -13.3598    6.4463    7.7697
LIG        H062    H   HCH2  .        -11.8335    5.7227    8.2849
LIG        H071    H   HCH2  .        -11.9261    6.7941    5.8875
LIG        H072    H   HCH2  .        -12.8597    5.3554    5.4324
LIG        H081    H   HCH2  .        -11.0078    3.9369    5.5755
LIG        H082    H   HCH2  .        -10.2430    4.8838    6.8615
LIG        H091    H   H     .        -10.2700    6.5224    4.3199
LIG        H101    H   H     .         -8.0189    5.7184    3.8644
LIG        H111    H   HCH2  .         -8.4037    4.0547    6.3914
LIG        H112    H   HCH2  .         -8.4807    3.0979    4.9097
LIG        H121    H   HCH2  .         -6.1636    4.6298    6.0728
LIG        H122    H   HCH2  .         -6.2506    4.4033    4.3230
LIG        H131    H   HCH2  .         -6.4861    2.0799    6.2441
LIG        H132    H   HCH2  .         -6.1354    2.0370    4.5140
LIG        H141    H   HCH2  .         -4.2373    3.5014    6.3151
LIG        H142    H   HCH2  .         -3.9181    2.6449    4.8033
LIG        H151    H   HCH2  .         -4.6250    1.2862    7.4328
LIG        H152    H   HCH2  .         -4.1591    0.4892    5.9272
LIG        H161    H   HCH2  .         -1.9493    1.8043    6.1047
LIG        H162    H   HCH2  .         -2.4330    2.1647    7.7674
LIG        H171    H   HCH2  .         -1.2881    0.2381    8.2394
LIG        H172    H   HCH2  .         -2.7937   -0.5381    7.7486
LIG        H211    H   HCH2  .          1.4065   -2.3388    5.6439
LIG        H212    H   HCH2  .          0.2995   -2.7026    4.3140
LIG        H221    H   HCH2  .          1.2311   -4.6108    6.4980
LIG        H222    H   HCH2  .         -0.0600   -4.9940    5.3463
LIG        H231    H   HNH1  .          2.0474   -5.8136    4.3696
LIG        H261    H   HCH2  .          1.2945   -3.6510    2.1135
LIG        H262    H   HCH2  .          1.3931   -2.2066    3.1199
LIG        H271    H   HCH2  .          3.0503   -1.3249    1.8525
LIG        H272    H   HCH2  .          3.9733   -2.8404    1.8814
LIG        H281    H   HNH1  .          1.7189   -2.3467   -0.0374
LIG        H321    H   HOH1  .          1.7130   -2.5645   -2.9249
LIG        H341    H   HCH3  .          2.9171   -4.1739   -4.6441
LIG        H342    H   HCH3  .          3.6623   -5.7750   -4.4721
LIG        H343    H   HCH3  .          2.2111   -5.3649   -3.5383
LIG        H351    H   HCH3  .          3.2993   -5.9229   -1.4079
LIG        H352    H   HCH3  .          4.8392   -5.1714   -0.9504
LIG        H353    H   HCH3  .          4.7973   -6.3810   -2.2465
LIG        H361    H   HCH2  .          5.4140   -2.8952   -3.3852
LIG        H362    H   HCH2  .          6.1785   -4.3783   -2.7802
LIG        H461    H   HCH2  .          8.4351   -2.3199   -7.7391
LIG        H462    H   HCH2  .          9.6526   -2.5140   -6.4618
LIG        H511    H   HOH1  .         11.8704    1.6742  -10.0301
LIG        H591    H   HCR5  .          9.1677   -3.0172  -10.5997
LIG        H631    H   HNH2  .          7.1086   -1.7616  -14.9629
LIG        H632    H   HNH2  .          7.9424   -1.1188  -16.3487
LIG        H651    H   HCR6  .         10.7907    2.0406  -14.3474
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
LIG   C02     C01   single        1.528 0.020     1.528
LIG   C03     C02   single        1.533 0.020     1.533
LIG   C04     C03   single        1.542 0.020     1.542
LIG   C05     C04   single        1.565 0.020     1.565
LIG   C06     C05   single        1.563 0.020     1.563
LIG   C07     C06   single        1.578 0.020     1.578
LIG   C08     C07   single        1.568 0.020     1.568
LIG   C09     C08   single        1.566 0.020     1.566
LIG   C10     C09   double        1.348 0.020     1.348
LIG   C11     C10   single        1.528 0.020     1.528
LIG   C12     C11   single        1.540 0.020     1.540
LIG   C13     C12   single        1.535 0.020     1.535
LIG   C14     C13   single        1.536 0.020     1.536
LIG   C15     C14   single        1.541 0.020     1.541
LIG   C16     C15   single        1.540 0.020     1.540
LIG   C17     C16   single        1.553 0.020     1.553
LIG   C18     C17   single        1.549 0.020     1.549
LIG   O19     C18   double        1.185 0.020     1.185
LIG   S20     C18   single        1.845 0.020     1.845
LIG   C21     S20   single        1.842 0.020     1.842
LIG   C22     C21   single        1.543 0.020     1.543
LIG   N23     C22   single        1.471 0.020     1.471
LIG   C24     N23   single        1.465 0.020     1.465
LIG   O25     C24   double        1.185 0.020     1.185
LIG   C26     C24   single        1.534 0.020     1.534
LIG   C27     C26   single        1.544 0.020     1.544
LIG   N28     C27   single        1.471 0.020     1.471
LIG   C29     N28   single        1.467 0.020     1.467
LIG   O30     C29   double        1.181 0.020     1.181
LIG   C31     C29   single        1.539 0.020     1.539
LIG   O32     C31   single        1.385 0.020     1.385
LIG   C33     C31   single        1.536 0.020     1.536
LIG   C34     C33   single        1.536 0.020     1.536
LIG   C35     C33   single        1.540 0.020     1.540
LIG   C36     C33   single        1.538 0.020     1.538
LIG   O37     C36   single        1.402 0.020     1.402
LIG   P38     O37   single        1.659 0.020     1.659
LIG   O39     P38   deloc         1.512 0.020     1.512
LIG   O40     P38   deloc         1.511 0.020     1.511
LIG   O41     P38   single        1.655 0.020     1.655
LIG   P42     O41   single        1.658 0.020     1.658
LIG   O43     P42   deloc         1.514 0.020     1.514
LIG   O44     P42   deloc         1.511 0.020     1.511
LIG   O45     P42   single        1.669 0.020     1.669
LIG   C46     O45   single        1.415 0.020     1.415
LIG   C47     C46   single        1.532 0.020     1.532
LIG   O48     C47   single        1.280 0.020     1.280
LIG   C49     O48   single        1.515 0.020     1.515
LIG   O51     C50   single        1.523 0.020     1.523
LIG   C52     C50   single        1.248 0.020     1.248
LIG   O53     C52   single        1.484 0.020     1.484
LIG   P54     O53   single        1.639 0.020     1.639
LIG   O55     P54   deloc         1.511 0.020     1.511
LIG   O56     P54   deloc         1.509 0.020     1.509
LIG   O57     P54   deloc         1.507 0.020     1.507
LIG   C50     C49   single        1.567 0.020     1.567
LIG   N58     C49   single        1.346 0.020     1.346
LIG   C59     N58   aromatic      1.323 0.020     1.323
LIG   N60     C59   aromatic      1.326 0.020     1.326
LIG   C61     N60   aromatic      1.344 0.020     1.344
LIG   C62     C61   aromatic      1.410 0.020     1.410
LIG   N63     C62   single        1.460 0.020     1.460
LIG   N64     C62   aromatic      1.324 0.020     1.324
LIG   C65     N64   aromatic      1.331 0.020     1.331
LIG   N66     C65   aromatic      1.325 0.020     1.325
LIG   C67     N66   aromatic      1.345 0.020     1.345
LIG   C47     C52   single        1.641 0.020     1.641
LIG   N58     C67   aromatic      1.347 0.020     1.347
LIG   C61     C67   aromatic      1.376 0.020     1.376
LIG  H311     C31   single        0.939 0.020     1.096
LIG  H471     C47   single        0.939 0.020     1.096
LIG  H491     C49   single        0.939 0.020     1.096
LIG  H501     C50   single        0.939 0.020     1.096
LIG  H521     C52   single        0.939 0.020     1.096
LIG  H011     C01   single        0.939 0.020     1.096
LIG  H012     C01   single        0.939 0.020     1.096
LIG  H013     C01   single        0.939 0.020     1.096
LIG  H021     C02   single        0.939 0.020     1.096
LIG  H022     C02   single        0.939 0.020     1.096
LIG  H031     C03   single        0.939 0.020     1.096
LIG  H032     C03   single        0.939 0.020     1.096
LIG  H041     C04   single        0.939 0.020     1.096
LIG  H042     C04   single        0.939 0.020     1.096
LIG  H051     C05   single        0.939 0.020     1.096
LIG  H052     C05   single        0.939 0.020     1.096
LIG  H061     C06   single        0.939 0.020     1.096
LIG  H062     C06   single        0.939 0.020     1.096
LIG  H071     C07   single        0.939 0.020     1.096
LIG  H072     C07   single        0.939 0.020     1.096
LIG  H081     C08   single        0.939 0.020     1.096
LIG  H082     C08   single        0.939 0.020     1.096
LIG  H091     C09   single        0.930 0.020     1.086
LIG  H101     C10   single        0.930 0.020     1.086
LIG  H111     C11   single        0.939 0.020     1.096
LIG  H112     C11   single        0.939 0.020     1.096
LIG  H121     C12   single        0.939 0.020     1.096
LIG  H122     C12   single        0.939 0.020     1.096
LIG  H131     C13   single        0.939 0.020     1.096
LIG  H132     C13   single        0.939 0.020     1.096
LIG  H141     C14   single        0.939 0.020     1.096
LIG  H142     C14   single        0.939 0.020     1.096
LIG  H151     C15   single        0.939 0.020     1.096
LIG  H152     C15   single        0.939 0.020     1.096
LIG  H161     C16   single        0.939 0.020     1.096
LIG  H162     C16   single        0.939 0.020     1.096
LIG  H171     C17   single        0.939 0.020     1.096
LIG  H172     C17   single        0.939 0.020     1.096
LIG  H211     C21   single        0.939 0.020     1.096
LIG  H212     C21   single        0.939 0.020     1.096
LIG  H221     C22   single        0.939 0.020     1.096
LIG  H222     C22   single        0.939 0.020     1.096
LIG  H231     N23   single        0.868 0.020     1.013
LIG  H261     C26   single        0.939 0.020     1.096
LIG  H262     C26   single        0.939 0.020     1.096
LIG  H271     C27   single        0.939 0.020     1.096
LIG  H272     C27   single        0.939 0.020     1.096
LIG  H281     N28   single        0.868 0.020     1.013
LIG  H321     O32   single        0.832 0.020     0.971
LIG  H341     C34   single        0.939 0.020     1.096
LIG  H342     C34   single        0.939 0.020     1.096
LIG  H343     C34   single        0.939 0.020     1.096
LIG  H351     C35   single        0.939 0.020     1.096
LIG  H352     C35   single        0.939 0.020     1.096
LIG  H353     C35   single        0.939 0.020     1.096
LIG  H361     C36   single        0.939 0.020     1.096
LIG  H362     C36   single        0.939 0.020     1.096
LIG  H461     C46   single        0.939 0.020     1.096
LIG  H462     C46   single        0.939 0.020     1.096
LIG  H511     O51   single        0.832 0.020     0.971
LIG  H591     C59   single        0.929 0.020     1.085
LIG  H631     N63   single        0.868 0.020     1.013
LIG  H632     N63   single        0.868 0.020     1.013
LIG  H651     C65   single        0.929 0.020     1.085
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
LIG  H013     C01    H012         109.48 3.000
LIG  H013     C01    H011         109.47 3.000
LIG  H012     C01    H011         109.46 3.000
LIG  H013     C01     C02         109.48 3.000
LIG  H012     C01     C02         109.49 3.000
LIG  H011     C01     C02         109.44 3.000
LIG  H022     C02    H021         108.91 3.000
LIG  H022     C02     C03         108.86 3.000
LIG  H021     C02     C03         108.88 3.000
LIG  H022     C02     C01         108.89 3.000
LIG  H021     C02     C01         108.89 3.000
LIG   C03     C02     C01         112.36 3.000
LIG  H032     C03    H031         108.91 3.000
LIG  H032     C03     C04         108.92 3.000
LIG  H031     C03     C04         108.92 3.000
LIG  H032     C03     C02         108.91 3.000
LIG  H031     C03     C02         108.92 3.000
LIG   C04     C03     C02         112.20 3.000
LIG  H042     C04    H041         108.91 3.000
LIG  H042     C04     C05         108.89 3.000
LIG  H041     C04     C05         108.92 3.000
LIG  H042     C04     C03         108.85 3.000
LIG  H041     C04     C03         108.89 3.000
LIG   C05     C04     C03         112.32 3.000
LIG  H052     C05    H051         108.91 3.000
LIG  H052     C05     C06         108.87 3.000
LIG  H051     C05     C06         108.88 3.000
LIG  H052     C05     C04         108.88 3.000
LIG  H051     C05     C04         108.89 3.000
LIG   C06     C05     C04         112.35 3.000
LIG  H062     C06    H061         108.90 3.000
LIG  H062     C06     C07         108.91 3.000
LIG  H061     C06     C07         108.89 3.000
LIG  H062     C06     C05         108.90 3.000
LIG  H061     C06     C05         108.90 3.000
LIG   C07     C06     C05         112.28 3.000
LIG  H072     C07    H071         108.90 3.000
LIG  H072     C07     C08         108.88 3.000
LIG  H071     C07     C08         108.89 3.000
LIG  H072     C07     C06         108.87 3.000
LIG  H071     C07     C06         108.90 3.000
LIG   C08     C07     C06         112.35 3.000
LIG  H082     C08    H081         109.45 3.000
LIG  H082     C08     C09         109.48 3.000
LIG  H081     C08     C09         109.45 3.000
LIG  H082     C08     C07         109.49 3.000
LIG  H081     C08     C07         109.46 3.000
LIG   C09     C08     C07         109.50 3.000
LIG  H091     C09     C10         119.99 3.000
LIG  H091     C09     C08         119.99 3.000
LIG   C10     C09     C08         120.02 3.000
LIG  H101     C10     C11         119.98 3.000
LIG  H101     C10     C09         120.01 3.000
LIG   C11     C10     C09         120.01 3.000
LIG  H112     C11    H111         109.49 3.000
LIG  H112     C11     C12         109.48 3.000
LIG  H111     C11     C12         109.46 3.000
LIG  H112     C11     C10         109.46 3.000
LIG  H111     C11     C10         109.44 3.000
LIG   C12     C11     C10         109.50 3.000
LIG  H122     C12    H121         108.93 3.000
LIG  H122     C12     C13         108.91 3.000
LIG  H121     C12     C13         108.90 3.000
LIG  H122     C12     C11         108.90 3.000
LIG  H121     C12     C11         108.89 3.000
LIG   C13     C12     C11         112.26 3.000
LIG  H132     C13    H131         108.94 3.000
LIG  H132     C13     C14         108.88 3.000
LIG  H131     C13     C14         108.89 3.000
LIG  H132     C13     C12         108.88 3.000
LIG  H131     C13     C12         108.89 3.000
LIG   C14     C13     C12         112.31 3.000
LIG  H142     C14    H141         108.92 3.000
LIG  H142     C14     C15         108.90 3.000
LIG  H141     C14     C15         108.90 3.000
LIG  H142     C14     C13         108.91 3.000
LIG  H141     C14     C13         108.91 3.000
LIG   C15     C14     C13         112.26 3.000
LIG  H152     C15    H151         108.92 3.000
LIG  H152     C15     C16         108.89 3.000
LIG  H151     C15     C16         108.89 3.000
LIG  H152     C15     C14         108.89 3.000
LIG  H151     C15     C14         108.90 3.000
LIG   C16     C15     C14         112.30 3.000
LIG  H162     C16    H161         108.92 3.000
LIG  H162     C16     C17         108.89 3.000
LIG  H161     C16     C17         108.90 3.000
LIG  H162     C16     C15         108.88 3.000
LIG  H161     C16     C15         108.88 3.000
LIG   C17     C16     C15         112.31 3.000
LIG  H172     C17    H171         108.93 3.000
LIG  H172     C17     C18         108.89 3.000
LIG  H171     C17     C18         108.87 3.000
LIG  H172     C17     C16         108.89 3.000
LIG  H171     C17     C16         108.89 3.000
LIG   C18     C17     C16         112.32 3.000
LIG   S20     C18     O19         119.98 3.000
LIG   S20     C18     C17         120.00 3.000
LIG   O19     C18     C17         120.01 3.000
LIG   C21     S20     C18         109.51 3.000
LIG  H212     C21    H211         109.43 3.000
LIG  H212     C21     C22         109.42 3.000
LIG  H211     C21     C22         109.43 3.000
LIG  H212     C21     S20         109.43 3.000
LIG  H211     C21     S20         109.43 3.000
LIG   C22     C21     S20         109.69 3.000
LIG  H222     C22    H221         109.29 3.000
LIG  H222     C22     N23         109.28 3.000
LIG  H221     C22     N23         109.28 3.000
LIG  H222     C22     C21         109.29 3.000
LIG  H221     C22     C21         109.29 3.000
LIG   N23     C22     C21         110.39 3.000
LIG  H231     N23     C24         119.97 3.000
LIG  H231     N23     C22         119.96 3.000
LIG   C24     N23     C22         119.99 3.000
LIG   C26     C24     O25         119.99 3.000
LIG   C26     C24     N23         119.98 3.000
LIG   O25     C24     N23         119.99 3.000
LIG  H262     C26    H261         108.93 3.000
LIG  H262     C26     C27         108.89 3.000
LIG  H261     C26     C27         108.88 3.000
LIG  H262     C26     C24         108.88 3.000
LIG  H261     C26     C24         108.88 3.000
LIG   C27     C26     C24         112.33 3.000
LIG  H272     C27    H271         109.29 3.000
LIG  H272     C27     N28         109.29 3.000
LIG  H271     C27     N28         109.29 3.000
LIG  H272     C27     C26         109.30 3.000
LIG  H271     C27     C26         109.28 3.000
LIG   N28     C27     C26         110.37 3.000
LIG  H281     N28     C29         119.96 3.000
LIG  H281     N28     C27         119.97 3.000
LIG   C29     N28     C27         119.97 3.000
LIG   C31     C29     O30         119.98 3.000
LIG   C31     C29     N28         120.02 3.000
LIG   O30     C29     N28         119.99 3.000
LIG  H311     C31     C33         109.48 3.000
LIG  H311     C31     O32         109.44 3.000
LIG   C33     C31     O32         109.45 3.000
LIG  H311     C31     C29         109.47 3.000
LIG   C33     C31     C29         109.53 3.000
LIG   O32     C31     C29         109.45 3.000
LIG  H321     O32     C31         109.47 3.000
LIG   C36     C33     C35         109.46 3.000
LIG   C36     C33     C34         109.44 3.000
LIG   C35     C33     C34         109.49 3.000
LIG   C36     C33     C31         109.49 3.000
LIG   C35     C33     C31         109.48 3.000
LIG   C34     C33     C31         109.47 3.000
LIG  H343     C34    H342         109.47 3.000
LIG  H343     C34    H341         109.47 3.000
LIG  H342     C34    H341         109.47 3.000
LIG  H343     C34     C33         109.46 3.000
LIG  H342     C34     C33         109.49 3.000
LIG  H341     C34     C33         109.46 3.000
LIG  H353     C35    H352         109.46 3.000
LIG  H353     C35    H351         109.48 3.000
LIG  H352     C35    H351         109.47 3.000
LIG  H353     C35     C33         109.48 3.000
LIG  H352     C35     C33         109.48 3.000
LIG  H351     C35     C33         109.47 3.000
LIG  H362     C36    H361         109.71 3.000
LIG  H362     C36     O37         109.68 3.000
LIG  H361     C36     O37         109.71 3.000
LIG  H362     C36     C33         109.69 3.000
LIG  H361     C36     C33         109.70 3.000
LIG   O37     C36     C33         108.33 3.000
LIG   P38     O37     C36         118.51 3.000
LIG   O41     P38     O40         109.47 3.000
LIG   O41     P38     O39         109.45 3.000
LIG   O40     P38     O39         109.47 3.000
LIG   O41     P38     O37         109.50 3.000
LIG   O40     P38     O37         109.46 3.000
LIG   O39     P38     O37         109.47 3.000
LIG   P42     O41     P38         123.67 3.000
LIG   O45     P42     O44         109.50 3.000
LIG   O45     P42     O43         109.43 3.000
LIG   O44     P42     O43         109.48 3.000
LIG   O45     P42     O41         109.50 3.000
LIG   O44     P42     O41         109.45 3.000
LIG   O43     P42     O41         109.47 3.000
LIG   C46     O45     P42         118.54 3.000
LIG  H462     C46    H461         109.68 3.000
LIG  H462     C46     C47         109.67 3.000
LIG  H461     C46     C47         109.67 3.000
LIG  H462     C46     O45         109.71 3.000
LIG  H461     C46     O45         109.70 3.000
LIG   C47     C46     O45         108.38 3.000
LIG  H471     C47     C52         110.17 3.000
LIG  H471     C47     O48         110.20 3.000
LIG   C52     C47     O48         105.77 3.000
LIG  H471     C47     C46         110.21 3.000
LIG   C52     C47     C46         110.29 3.000
LIG   O48     C47     C46         110.12 3.000
LIG   C49     O48     C47         105.46 3.000
LIG  H491     C49     N58         110.18 3.000
LIG  H491     C49     C50         110.17 3.000
LIG   N58     C49     C50         110.30 3.000
LIG  H491     C49     O48         110.14 3.000
LIG   N58     C49     O48         110.33 3.000
LIG   C50     C49     O48         105.62 3.000
LIG  H501     C50     C52         110.37 3.000
LIG  H501     C50     O51         110.37 3.000
LIG   C52     C50     O51         110.13 3.000
LIG  H501     C50     C49         110.30 3.000
LIG   C52     C50     C49         105.41 3.000
LIG   O51     C50     C49         110.15 3.000
LIG  H511     O51     C50         109.48 3.000
LIG  H521     C52     O53         110.28 3.000
LIG  H521     C52     C50         110.28 3.000
LIG   O53     C52     C50         110.09 3.000
LIG  H521     C52     C47         110.27 3.000
LIG   O53     C52     C47         110.14 3.000
LIG   C50     C52     C47         105.69 3.000
LIG   P54     O53     C52         118.40 3.000
LIG   O57     P54     O56         109.47 3.000
LIG   O57     P54     O55         109.47 3.000
LIG   O56     P54     O55         109.47 3.000
LIG   O57     P54     O53         109.48 3.000
LIG   O56     P54     O53         109.48 3.000
LIG   O55     P54     O53         109.45 3.000
LIG   C67     N58     C59         108.22 3.000
LIG   C67     N58     C49         125.74 3.000
LIG   C59     N58     C49         125.73 3.000
LIG  H591     C59     N60         125.15 3.000
LIG  H591     C59     N58         125.13 3.000
LIG   N60     C59     N58         109.61 3.000
LIG   C61     N60     C59         108.09 3.000
LIG   C67     C61     C62         118.03 3.000
LIG   C67     C61     N60         107.21 3.000
LIG   C62     C61     N60         134.75 3.000
LIG   N64     C62     N63         120.19 3.000
LIG   N64     C62     C61         119.58 3.000
LIG   N63     C62     C61         120.16 3.000
LIG  H632     N63    H631         119.99 3.000
LIG  H632     N63     C62         120.00 3.000
LIG  H631     N63     C62         120.00 3.000
LIG   C65     N64     C62         120.38 3.000
LIG  H651     C65     N66         118.98 3.000
LIG  H651     C65     N64         118.98 3.000
LIG   N66     C65     N64         122.03 3.000
LIG   C67     N66     C65         120.42 3.000
LIG   N66     C67     C61         119.55 3.000
LIG   C61     C67     N58         106.86 3.000
LIG   N66     C67     N58         133.57 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
LIG CONST_01       C61     N60     C59     N58           0.00   0.0 0
LIG CONST_02       C67     C61     N60     C59          -0.00   0.0 0
LIG CONST_03       N58     C67     C61     N60           0.00   0.0 0
LIG CONST_04       C59     N58     C67     C61          -0.00   0.0 0
LIG CONST_05       N60     C59     N58     C67           0.00   0.0 0
LIG CONST_06       C65     N64     C62     C61          -0.00   0.0 0
LIG CONST_07       N66     C65     N64     C62           0.00   0.0 0
LIG CONST_08       C67     N66     C65     N64          -0.00   0.0 0
LIG CONST_09       C61     C67     N66     C65           0.00   0.0 0
LIG CONST_10       C62     C61     C67     N66          -0.01   0.0 0
LIG CONST_11       N64     C62     C61     C67           0.00   0.0 0
LIG CONST_12       N60     C59     N58     C49         173.94   0.0 0
LIG CONST_13       N66     C67     N58     C49           7.48   0.0 0
LIG CONST_14       C61     C67     N58     C49        -173.94   0.0 0
LIG CONST_15       N63     C62     C61     N60           4.63   0.0 0
LIG CONST_16       C67     C61     C62     N63        -176.95   0.0 0
LIG CONST_17       C65     N64     C62     N63         176.95   0.0 0
LIG CONST_18      H591     C59     N58     C49          -9.63   0.0 0
LIG CONST_19      H651     C65     N64     C62        -179.99   0.0 0
LIG CONST_20      H631     N63     C62     C61          25.18   0.0 0
LIG CONST_21      H632     N63     C62     C61        -153.68   0.0 0
LIG CONST_22       O25     C24     N23     C22         108.57   0.0 0
LIG CONST_23       C26     C24     N23     C22         -73.70   0.0 0
LIG CONST_24       O30     C29     N28     C27          18.90   0.0 0
LIG CONST_25       C31     C29     N28     C27        -162.63   0.0 0
LIG CONST_26       C11     C10     C09     C08          -0.01   0.0 0
LIG CONST_27      H231     N23     C24     O25         -68.13   0.0 0
LIG CONST_28      H281     N28     C29     O30        -164.73   0.0 0
LIG CONST_29      H101     C10     C09     C08         179.98   0.0 0
LIG CONST_30      H091     C09     C10     C11        -180.00   0.0 0
LIG Var_01         C47     C46     O45     P42        -156.72  30.0 1
LIG Var_02         O55     P54     O53     C52          29.58  30.0 3
LIG Var_03         C04     C03     C02     C01        -157.43  30.0 1
LIG Var_04         C05     C04     C03     C02         112.45  30.0 2
LIG Var_05         C06     C05     C04     C03        -167.79  30.0 1
LIG Var_06         C07     C06     C05     C04        -151.82  30.0 1
LIG Var_07         C08     C07     C06     C05         -78.45  30.0 2
LIG Var_08         C09     C08     C07     C06        -148.03  30.0 3
LIG Var_09         C10     C09     C08     C07         174.26  30.0 2
LIG Var_10         C12     C11     C10     C09        -160.03  30.0 1
LIG Var_11         C13     C12     C11     C10        -154.58  30.0 1
LIG Var_12         C14     C13     C12     C11        -164.54  30.0 2
LIG Var_13         C15     C14     C13     C12         152.37  30.0 2
LIG Var_14         C16     C15     C14     C13        -174.93  30.0 1
LIG Var_15         C17     C16     C15     C14        -164.81  30.0 1
LIG Var_16         C18     C17     C16     C15          96.68  30.0 2
LIG Var_17         O19     C18     C17     C16          18.04  30.0 3
LIG Var_18         C22     C21     S20     C18         178.02  30.0 1
LIG Var_19         N23     C22     C21     S20         171.65  30.0 1
LIG Var_20         C24     N23     C22     C21          14.10  30.0 2
LIG Var_21         C27     C26     C24     N23        -159.01  30.0 1
LIG Var_22         N28     C27     C26     C24         131.36  30.0 3
LIG Var_23         C29     N28     C27     C26        -125.10  30.0 2
LIG Var_24         O37     C36     C33     C31        -132.90  30.0 1
LIG Var_25         O39     P38     O37     C36        -118.78  30.0 1
LIG Var_26         O43     P42     O41     P38        -163.56  30.0 1
LIG Var_27        H011     C01     C02     C03         175.46  30.0 3
LIG Var_28        H341     C34     C33     C31          56.33  30.0 3
LIG Var_29        H351     C35     C33     C31          62.71  30.0 3
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
LIG chir_01   C31     C29     O32     C33   positiv
LIG chir_02   C47     C46     C52     O48   positiv
LIG chir_03   C49     O48     C50     N58   positiv
LIG chir_04   C50     C49     O51     C52   positiv
LIG chir_05   C52     C50     C47     O53   negativ
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
LIG plan-1    C49 0.020
LIG plan-1    N58 0.020
LIG plan-1    C59 0.020
LIG plan-1    N60 0.020
LIG plan-1    C61 0.020
LIG plan-1    C62 0.020
LIG plan-1    N63 0.020
LIG plan-1    N64 0.020
LIG plan-1    C65 0.020
LIG plan-1    N66 0.020
LIG plan-1    C67 0.020
LIG plan-1   H591 0.020
LIG plan-1   H651 0.020
LIG plan-2    C27 0.020
LIG plan-2    N28 0.020
LIG plan-2    C29 0.020
LIG plan-2    O30 0.020
LIG plan-2    C31 0.020
LIG plan-2   H281 0.020
LIG plan-3    C62 0.020
LIG plan-3    N63 0.020
LIG plan-3   H631 0.020
LIG plan-3   H632 0.020
LIG plan-4    C22 0.020
LIG plan-4    N23 0.020
LIG plan-4    C24 0.020
LIG plan-4    O25 0.020
LIG plan-4    C26 0.020
LIG plan-4   H231 0.020
LIG plan-5    C08 0.020
LIG plan-5    C09 0.020
LIG plan-5    C10 0.020
LIG plan-5    C11 0.020
LIG plan-5   H091 0.020
LIG plan-5   H101 0.020
LIG plan-6    C17 0.020
LIG plan-6    C18 0.020
LIG plan-6    O19 0.020
LIG plan-6    S20 0.020
