# GEN: Generated by GRADE 1.2.20 (Dec 01 2020)
# GEN: from SMILES CN(Cc1cccc(F)c1)C(=O)Cn1nnc2ccccc12
# GEN: using MOGUL 1.8.5(274361), CSD as541be, with quantum mechanics RM1
# Compound InChI unknown
#  
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                24
#     bonds to hydrogen set to neutron values    15
#     bonds lengths set by partial QM             0
# Bond Angles
#     angles/sigmas set by mogul                 31
#     non-H angles set by partial QM              2
#     H bond angles set by partial QM            32
# Trigonal planes (atoms bonded to 3 others that are held flat)
#     trigonal atoms from 3 mogul bond angles     5
#     atoms NOT trigonal from 3 mogul angles      0
#     trigonal atoms from partial QM             10
#     atoms not trigonal from partial QM          0
# Torsions and 1-4 planes                                      
#     bonds where mogul states cis/trans          0
#     bonds mogul indicates flat                  0
#     bonds mogul indicates 3-fold staggered      0
#     bonds mogul indicates not flat              0
#     in flat 5/6 membered rings after PQM       17
#     other flat bonds after partial QM           0
#     sp3-sp3 set 3-fold staggered by QM          0
#     All other torsions (unrestrained)           6
# Total charge set to 0
# Bonds defined by QM have a sigma set to 0.030 Angs
# Angles defined by QM have a sigma set to 3.0 degrees
# Coordinates are "ideal" after geometry minimization with restraints
# BUSTER-KEYWORD TRUSTCOORD
# BUSTER-KEYWORD TRUSTTORS
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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 . 37 22 . 
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 O   O O    0.000 1.194  1.718 -0.148 
LIG C8  C C    0.000 1.487  2.434 0.797  
LIG C9  C CH2  0.000 2.931  2.880 1.022  
LIG H9  H HCH2 0.000 3.583  2.009 1.059  
LIG H10 H HCH2 0.000 3.039  3.394 1.976  
LIG N1  N NR5  0.000 3.372  3.785 -0.018 
LIG C15 C CR56 0.000 4.590  3.881 -0.621 
LIG C14 C CR16 0.000 5.788  3.197 -0.479 
LIG H14 H HCR  0.000 5.895  2.387 0.241  
LIG C13 C CR16 0.000 6.850  3.580 -1.287 
LIG H13 H HCR  0.000 7.803  3.062 -1.198 
LIG C12 C CR16 0.000 6.711  4.617 -2.207 
LIG H12 H HCR  0.000 7.557  4.901 -2.831 
LIG C11 C CR16 0.000 5.507  5.296 -2.342 
LIG H11 H HCR  0.000 5.390  6.107 -3.059 
LIG C10 C CR56 0.000 4.436  4.918 -1.535 
LIG N3  N NRD5 0.000 3.148  5.397 -1.445 
LIG N2  N NRD5 0.000 2.522  4.709 -0.533 
LIG N   N N    0.000 0.561  2.861 1.679  
LIG C   C CH3  0.000 0.223  2.139 2.898  
LIG H2  H HCH3 0.000 -0.763 1.679 2.847  
LIG H1  H HCH3 0.000 0.189  2.795 3.767  
LIG H   H HCH3 0.000 0.939  1.352 3.129  
LIG C1  C CH2  0.000 -0.166 4.109 1.441  
LIG H3  H HCH2 0.000 0.330  4.704 0.676  
LIG H4  H HCH2 0.000 -0.133 4.722 2.341  
LIG C2  C CR6  0.000 -1.593 3.883 1.004  
LIG C7  C CR16 0.000 -2.630 3.927 1.930  
LIG H8  H HCR  0.000 -2.426 4.126 2.981  
LIG C6  C CR6  0.000 -3.916 3.717 1.497  
LIG F   F F    0.000 -4.918 3.764 2.415  
LIG C5  C CR16 0.000 -4.238 3.463 0.193  
LIG H7  H HCR  0.000 -5.269 3.301 -0.118 
LIG C4  C CR16 0.000 -3.206 3.419 -0.728 
LIG H6  H HCR  0.000 -3.427 3.219 -1.775 
LIG C3  C CR16 0.000 -1.897 3.627 -0.325 
LIG H5  H HCR  0.000 -1.105 3.586 -1.071 
loop_
_chem_comp_tree.comp_id 
_chem_comp_tree.atom_id 
_chem_comp_tree.atom_back 
_chem_comp_tree.atom_forward 
_chem_comp_tree.connect_type 
LIG O   n/a C8  START 
LIG C8  O   N   .     
LIG C9  C8  N1  .     
LIG H9  C9  .   .     
LIG H10 C9  .   .     
LIG N1  C9  C15 .     
LIG C15 N1  C10 .     
LIG C14 C15 C13 .     
LIG H14 C14 .   .     
LIG C13 C14 C12 .     
LIG H13 C13 .   .     
LIG C12 C13 C11 .     
LIG H12 C12 .   .     
LIG C11 C12 H11 .     
LIG H11 C11 .   .     
LIG C10 C15 N3  .     
LIG N3  C10 N2  .     
LIG N2  N3  .   .     
LIG N   C8  C1  .     
LIG C   N   H   .     
LIG H2  C   .   .     
LIG H1  C   .   .     
LIG H   C   .   .     
LIG C1  N   C2  .     
LIG H3  C1  .   .     
LIG H4  C1  .   .     
LIG C2  C1  C7  .     
LIG C7  C2  C6  .     
LIG H8  C7  .   .     
LIG C6  C7  C5  .     
LIG F   C6  .   .     
LIG C5  C6  C4  .     
LIG H7  C5  .   .     
LIG C4  C5  C3  .     
LIG H6  C4  .   .     
LIG C3  C4  H5  .     
LIG H5  C3  .   END   
LIG C2  C3  .   ADD   
LIG N1  N2  .   ADD   
LIG C10 C11 .   ADD   
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 
LIG C   N   single   1.456 0.011 
LIG C1  N   single   1.463 0.020 
LIG C2  C1  single   1.510 0.009 
LIG C2  C3  aromatic 1.386 0.011 
LIG C3  C4  aromatic 1.385 0.011 
LIG C4  C5  aromatic 1.385 0.011 
LIG C5  C6  aromatic 1.368 0.013 
LIG F   C6  single   1.360 0.015 
LIG C6  C7  aromatic 1.373 0.011 
LIG C7  C2  aromatic 1.390 0.008 
LIG N   C8  single   1.349 0.009 
LIG C8  O   double   1.221 0.013 
LIG C9  C8  single   1.528 0.009 
LIG N1  C9  single   1.447 0.009 
LIG N1  N2  aromatic 1.356 0.006 
LIG N2  N3  aromatic 1.301 0.012 
LIG N3  C10 aromatic 1.379 0.009 
LIG C10 C11 aromatic 1.395 0.009 
LIG C11 C12 aromatic 1.385 0.011 
LIG C12 C13 aromatic 1.378 0.016 
LIG C13 C14 aromatic 1.385 0.011 
LIG C14 C15 aromatic 1.390 0.010 
LIG C15 N1  aromatic 1.362 0.007 
LIG C10 C15 aromatic 1.398 0.009 
LIG H   C   single   1.089 0.020 
LIG H1  C   single   1.089 0.020 
LIG H2  C   single   1.089 0.020 
LIG H3  C1  single   1.089 0.020 
LIG H4  C1  single   1.089 0.020 
LIG H5  C3  single   1.089 0.020 
LIG H6  C4  single   1.089 0.020 
LIG H7  C5  single   1.089 0.020 
LIG H8  C7  single   1.089 0.020 
LIG H9  C9  single   1.089 0.020 
LIG H10 C9  single   1.089 0.020 
LIG H11 C11 single   1.089 0.020 
LIG H12 C12 single   1.089 0.020 
LIG H13 C13 single   1.089 0.020 
LIG H14 C14 single   1.089 0.020 
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 O   C8  C9  120.8 1.2 
LIG O   C8  N   121.8 0.8 
LIG C9  C8  N   117.3 3.0 
LIG C8  C9  H9  109.7 3.0 
LIG C8  C9  H10 111.1 3.0 
LIG C8  C9  N1  111.4 0.9 
LIG H9  C9  H10 106.8 3.0 
LIG H9  C9  N1  110.0 3.0 
LIG H10 C9  N1  107.7 3.0 
LIG C9  N1  C15 129.4 0.7 
LIG C9  N1  N2  120.5 3.0 
LIG C15 N1  N2  110.1 0.3 
LIG N1  C15 C14 132.7 1.2 
LIG N1  C15 C10 104.2 0.3 
LIG C14 C15 C10 122.5 0.8 
LIG C15 C14 H14 121.3 3.0 
LIG C15 C14 C13 118.4 1.7 
LIG H14 C14 C13 121.0 3.0 
LIG C14 C13 H13 119.4 3.0 
LIG C14 C13 C12 120.3 0.8 
LIG H13 C13 C12 119.7 3.0 
LIG C13 C12 H12 119.7 3.0 
LIG C13 C12 C11 120.3 0.8 
LIG H12 C12 C11 119.4 3.0 
LIG C12 C11 H11 121.4 3.0 
LIG C12 C11 C10 119.1 1.6 
LIG H11 C11 C10 120.0 3.0 
LIG C15 C10 N3  108.7 0.4 
LIG C15 C10 C11 120.2 0.7 
LIG N3  C10 C11 130.4 1.2 
LIG C10 N3  N2  108.4 0.6 
LIG N3  N2  N1  108.9 0.4 
LIG C8  N   C   122.6 2.7 
LIG C8  N   C1  118.9 3.7 
LIG C   N   C1  116.0 1.8 
LIG N   C   H2  112.4 3.0 
LIG N   C   H1  112.1 3.0 
LIG N   C   H   112.5 3.0 
LIG H2  C   H1  105.3 3.0 
LIG H2  C   H   107.4 3.0 
LIG H1  C   H   106.6 3.0 
LIG N   C1  H3  110.8 3.0 
LIG N   C1  H4  109.3 3.0 
LIG N   C1  C2  112.9 1.3 
LIG H3  C1  H4  105.0 3.0 
LIG H3  C1  C2  108.0 3.0 
LIG H4  C1  C2  110.6 3.0 
LIG C1  C2  C7  120.4 1.3 
LIG C1  C2  C3  120.7 1.3 
LIG C7  C2  C3  118.3 1.0 
LIG C2  C7  H8  120.6 3.0 
LIG C2  C7  C6  118.8 0.7 
LIG H8  C7  C6  120.5 3.0 
LIG C7  C6  F   118.2 1.1 
LIG C7  C6  C5  123.4 1.0 
LIG F   C6  C5  118.5 0.9 
LIG C6  C5  H7  121.6 3.0 
LIG C6  C5  C4  117.8 1.0 
LIG H7  C5  C4  120.7 3.0 
LIG C5  C4  H6  119.6 3.0 
LIG C5  C4  C3  120.4 0.9 
LIG H6  C4  C3  119.9 3.0 
LIG C4  C3  H5  118.9 3.0 
LIG C4  C3  C2  120.7 0.8 
LIG H5  C3  C2  120.3 3.0 
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 other-001      N   C8  C9  N1  0.0 1000000.0 10 
LIG other-002      C9  C8  N   C   0.0 1000000.0 10 
LIG other-003      C8  C9  N1  C15 0.0 1000000.0 10 
LIG CONST_ring5A-5 N2  N1  C15 C10 0.0 1000000.0 0  
LIG CONST_ring5A-4 C15 N1  N2  N3  0.0 1000000.0 0  
LIG CONST_ring6A-6 C10 C15 C14 C13 0.0 1000000.0 0  
LIG CONST_ring6A-5 C14 C15 C10 C11 0.0 1000000.0 0  
LIG CONST_ring6A-1 C15 C14 C13 C12 0.0 1000000.0 0  
LIG CONST_ring6A-2 C14 C13 C12 C11 0.0 1000000.0 0  
LIG CONST_ring6A-3 C13 C12 C11 C10 0.0 1000000.0 0  
LIG CONST_ring6A-4 C12 C11 C10 C15 0.0 1000000.0 0  
LIG CONST_ring5A-2 C15 C10 N3  N2  0.0 1000000.0 0  
LIG CONST_ring5A-3 C10 N3  N2  N1  0.0 1000000.0 0  
LIG other-004      C1  N   C   H   0.0 1000000.0 10 
LIG other-005      C   N   C1  C2  0.0 1000000.0 10 
LIG other-006      N   C1  C2  C7  0.0 1000000.0 10 
LIG CONST_ring6B-6 C3  C2  C7  C6  0.0 1000000.0 0  
LIG CONST_ring6B-5 C7  C2  C3  C4  0.0 1000000.0 0  
LIG CONST_ring6B-1 C2  C7  C6  C5  0.0 1000000.0 0  
LIG CONST_ring6B-2 C7  C6  C5  C4  0.0 1000000.0 0  
LIG CONST_ring6B-3 C6  C5  C4  C3  0.0 1000000.0 0  
LIG CONST_ring6B-4 C5  C4  C3  C2  0.0 1000000.0 0  
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 csd-C10  C10 0.020 
LIG csd-C10  C15 0.020 
LIG csd-C10  C11 0.020 
LIG csd-C10  N3  0.020 
LIG csd-C15  C15 0.020 
LIG csd-C15  N1  0.020 
LIG csd-C15  C14 0.020 
LIG csd-C15  C10 0.020 
LIG csd-C2   C2  0.020 
LIG csd-C2   C1  0.020 
LIG csd-C2   C7  0.020 
LIG csd-C2   C3  0.020 
LIG csd-C6   C6  0.020 
LIG csd-C6   C7  0.020 
LIG csd-C6   F   0.020 
LIG csd-C6   C5  0.020 
LIG csd-N    N   0.020 
LIG csd-N    C8  0.020 
LIG csd-N    C   0.020 
LIG csd-N    C1  0.020 
LIG qm-C11   C11 0.020 
LIG qm-C11   C12 0.020 
LIG qm-C11   C10 0.020 
LIG qm-C11   H11 0.020 
LIG qm-C12   C12 0.020 
LIG qm-C12   C13 0.020 
LIG qm-C12   C11 0.020 
LIG qm-C12   H12 0.020 
LIG qm-C13   C13 0.020 
LIG qm-C13   C14 0.020 
LIG qm-C13   C12 0.020 
LIG qm-C13   H13 0.020 
LIG qm-C14   C14 0.020 
LIG qm-C14   C15 0.020 
LIG qm-C14   C13 0.020 
LIG qm-C14   H14 0.020 
LIG qm-C3    C3  0.020 
LIG qm-C3    C2  0.020 
LIG qm-C3    C4  0.020 
LIG qm-C3    H5  0.020 
LIG qm-C4    C4  0.020 
LIG qm-C4    C5  0.020 
LIG qm-C4    C3  0.020 
LIG qm-C4    H6  0.020 
LIG qm-C5    C5  0.020 
LIG qm-C5    C6  0.020 
LIG qm-C5    C4  0.020 
LIG qm-C5    H7  0.020 
LIG qm-C7    C7  0.020 
LIG qm-C7    C2  0.020 
LIG qm-C7    C6  0.020 
LIG qm-C7    H8  0.020 
LIG qm-C8    C8  0.020 
LIG qm-C8    O   0.020 
LIG qm-C8    C9  0.020 
LIG qm-C8    N   0.020 
LIG qm-N1    N1  0.020 
LIG qm-N1    C9  0.020 
LIG qm-N1    C15 0.020 
LIG qm-N1    N2  0.020 
LIG ring5A-1 N1  0.020 
LIG ring5A-1 C15 0.020 
LIG ring5A-1 C10 0.020 
LIG ring5A-1 N3  0.020 
LIG ring5A-2 C15 0.020 
LIG ring5A-2 C10 0.020 
LIG ring5A-2 N3  0.020 
LIG ring5A-2 N2  0.020 
LIG ring5A-3 C10 0.020 
LIG ring5A-3 N3  0.020 
LIG ring5A-3 N2  0.020 
LIG ring5A-3 N1  0.020 
LIG ring5A-4 N3  0.020 
LIG ring5A-4 N2  0.020 
LIG ring5A-4 N1  0.020 
LIG ring5A-4 C15 0.020 
LIG ring5A-5 N2  0.020 
LIG ring5A-5 N1  0.020 
LIG ring5A-5 C15 0.020 
LIG ring5A-5 C10 0.020 
LIG ring6A-1 C15 0.020 
LIG ring6A-1 C14 0.020 
LIG ring6A-1 C13 0.020 
LIG ring6A-1 C12 0.020 
LIG ring6A-2 C14 0.020 
LIG ring6A-2 C13 0.020 
LIG ring6A-2 C12 0.020 
LIG ring6A-2 C11 0.020 
LIG ring6A-3 C13 0.020 
LIG ring6A-3 C12 0.020 
LIG ring6A-3 C11 0.020 
LIG ring6A-3 C10 0.020 
LIG ring6A-4 C12 0.020 
LIG ring6A-4 C11 0.020 
LIG ring6A-4 C10 0.020 
LIG ring6A-4 C15 0.020 
LIG ring6A-5 C11 0.020 
LIG ring6A-5 C10 0.020 
LIG ring6A-5 C15 0.020 
LIG ring6A-5 C14 0.020 
LIG ring6A-6 C10 0.020 
LIG ring6A-6 C15 0.020 
LIG ring6A-6 C14 0.020 
LIG ring6A-6 C13 0.020 
LIG ring6B-1 C2  0.020 
LIG ring6B-1 C7  0.020 
LIG ring6B-1 C6  0.020 
LIG ring6B-1 C5  0.020 
LIG ring6B-2 C7  0.020 
LIG ring6B-2 C6  0.020 
LIG ring6B-2 C5  0.020 
LIG ring6B-2 C4  0.020 
LIG ring6B-3 C6  0.020 
LIG ring6B-3 C5  0.020 
LIG ring6B-3 C4  0.020 
LIG ring6B-3 C3  0.020 
LIG ring6B-4 C5  0.020 
LIG ring6B-4 C4  0.020 
LIG ring6B-4 C3  0.020 
LIG ring6B-4 C2  0.020 
LIG ring6B-5 C4  0.020 
LIG ring6B-5 C3  0.020 
LIG ring6B-5 C2  0.020 
LIG ring6B-5 C7  0.020 
LIG ring6B-6 C3  0.020 
LIG ring6B-6 C2  0.020 
LIG ring6B-6 C7  0.020 
LIG ring6B-6 C6  0.020 

# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
# ------------------------------------------------------
