#  Bonds defined by QM have a sigma of 0.030
#  Angles defined by QM have a sigma of 3.0
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                22
#     bonds to hydrogen set to neutron values    14
#     bonds lengths set by partial QM             0
# Bond Angles
#     angles/sigmas set by mogul                 28
#     non-H angles set by partial QM              1
#     H bond angles set by partial QM            29
# 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          1
#     bonds mogul indicates flat                  2
#     bonds mogul indicates 3-fold staggered      0
#     bonds mogul indicates not flat              0
#     in flat 5/6 membered rings after PQM       12
#     other flat bonds after partial QM           0
#     sp3-sp3 set 3-fold staggered by QM          1
#     All other torsions (unrestrained)           4
# Mogul version used: /home/software/cambridge/csd/as534be
# BUSTER-KEYWORD TRUSTTORS
# BUSTER-KEYWORD TRUSTCOORD
# Coordinates generated from this CIF by gelly
# GEN: Generated by GRADE 1.2.4 from cif file GW9CYS_mon_lib.cif using mogul+qm
# Compound InChI DSLBIAXHMOUZGD-UHFFFAOYSA-N
# Compound full name extended_GW9_ligand_modified_with_CYS
# ------------------------------------------------
#
# ---   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 
GW9 GW9 extended_GW9_ligand_modified_with_CYS non-polymer 35 21 . 
data_comp_GW9
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 
GW9 O1  O O    0.000 2.186  1.528  -0.286 
GW9 C1  C C    0.000 1.497  0.559  0.023  
GW9 C8  C CR6  0.000 0.204  0.280  -0.680 
GW9 C13 C CR16 0.000 0.266  -0.097 -2.025 
GW9 H13 H HCR  0.000 1.246  -0.170 -2.495 
GW9 C12 C CR6  0.000 -0.901 -0.363 -2.710 
GW9 N2  N N    1.000 -0.817 -0.759 -4.126 
GW9 O2  O O    0.000 -1.855 -0.993 -4.726 
GW9 O3  O O    0.000 0.288  -0.837 -4.642 
GW9 C11 C CR16 0.000 -2.141 -0.271 -2.115 
GW9 H11 H HCR  0.000 -3.068 -0.479 -2.648 
GW9 C10 C CR16 0.000 -2.213 0.100  -0.786 
GW9 H10 H HCR  0.000 -3.181 0.180  -0.294 
GW9 C9  C CR6  0.000 -1.054 0.377  -0.061 
GW9 SG  S S2   0.000 -1.182 0.851  1.639  
GW9 CB  C CH2  0.000 -1.016 2.650  1.602  
GW9 HB1 H HCH2 0.000 -0.321 2.908  0.805  
GW9 HB2 H HCH2 0.000 -0.552 2.988  2.527  
GW9 CA  C CH3  0.000 -2.340 3.291  1.382  
GW9 HA3 H HCH3 0.000 -3.056 3.052  2.166  
GW9 HA2 H HCH3 0.000 -2.274 4.377  1.341  
GW9 HA1 H HCH3 0.000 -2.776 2.972  0.437  
GW9 N1  N NH1  1.000 1.834  -0.318 0.996  
GW9 HN1 H HNH1 0.000 1.203  -1.091 1.182  
GW9 C2  C CR6  0.000 2.992  -0.287 1.807  
GW9 C3  C CR16 0.000 4.049  -1.153 1.552  
GW9 H3  H HCR  0.000 4.000  -1.864 0.729  
GW9 C4  C CR16 0.000 5.180  -1.117 2.351  
GW9 H4  H HCR  0.000 6.001  -1.802 2.140  
GW9 C5  C CR16 0.000 5.265  -0.226 3.399  
GW9 H5  H HCR  0.000 6.157  -0.202 4.024  
GW9 C6  C CR16 0.000 4.220  0.635  3.655  
GW9 H6  H HCR  0.000 4.285  1.340  4.482  
GW9 C7  C CR16 0.000 3.082  0.610  2.865  
GW9 H7  H HCR  0.000 2.278  1.305  3.098  
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 
GW9 O1  n/a C1  START 
GW9 C1  O1  N1  .     
GW9 C8  C1  C9  .     
GW9 C13 C8  C12 .     
GW9 H13 C13 .   .     
GW9 C12 C13 C11 .     
GW9 N2  C12 O3  .     
GW9 O2  N2  .   .     
GW9 O3  N2  .   .     
GW9 C11 C12 C10 .     
GW9 H11 C11 .   .     
GW9 C10 C11 H10 .     
GW9 H10 C10 .   .     
GW9 C9  C8  SG  .     
GW9 SG  C9  CB  .     
GW9 CB  SG  CA  .     
GW9 HB1 CB  .   .     
GW9 HB2 CB  .   .     
GW9 CA  CB  HA1 .     
GW9 HA3 CA  .   .     
GW9 HA2 CA  .   .     
GW9 HA1 CA  .   .     
GW9 N1  C1  C2  .     
GW9 HN1 N1  .   .     
GW9 C2  N1  C3  .     
GW9 C3  C2  C4  .     
GW9 H3  C3  .   .     
GW9 C4  C3  C5  .     
GW9 H4  C4  .   .     
GW9 C5  C4  C6  .     
GW9 H5  C5  .   .     
GW9 C6  C5  C7  .     
GW9 H6  C6  .   .     
GW9 C7  C6  H7  .     
GW9 H7  C7  .   END   
GW9 C9  C10 .   ADD   
GW9 C2  C7  .   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 
GW9 C9  C10 aromatic 1.393 0.011 
GW9 C9  C8  aromatic 1.403 0.008 
GW9 C10 C11 aromatic 1.382 0.012 
GW9 H10 C10 single   1.089 0.010 
GW9 C11 C12 aromatic 1.379 0.012 
GW9 H11 C11 single   1.089 0.010 
GW9 N2  C12 single   1.466 0.016 
GW9 C12 C13 aromatic 1.378 0.012 
GW9 O3  N2  double   1.221 0.014 
GW9 O2  N2  double   1.221 0.014 
GW9 C13 C8  aromatic 1.395 0.012 
GW9 H13 C13 single   1.089 0.010 
GW9 C8  C1  single   1.497 0.012 
GW9 C1  O1  double   1.228 0.012 
GW9 N1  C1  aromatic 1.352 0.012 
GW9 C2  N1  single   1.414 0.012 
GW9 HN1 N1  single   1.015 0.010 
GW9 C2  C7  aromatic 1.388 0.011 
GW9 C3  C2  aromatic 1.388 0.011 
GW9 C7  C6  aromatic 1.384 0.014 
GW9 H7  C7  single   1.089 0.010 
GW9 C6  C5  aromatic 1.377 0.015 
GW9 H6  C6  single   1.089 0.010 
GW9 C5  C4  aromatic 1.377 0.015 
GW9 H5  C5  single   1.089 0.010 
GW9 C4  C3  aromatic 1.384 0.014 
GW9 H4  C4  single   1.089 0.010 
GW9 H3  C3  single   1.089 0.010 
GW9 SG  C9  single   1.769 0.012 
GW9 CB  SG  single   1.807 0.011 
GW9 CA  CB  single   1.487 0.049 
GW9 HB1 CB  single   1.089 0.010 
GW9 HB2 CB  single   1.089 0.010 
GW9 HA1 CA  single   1.089 0.010 
GW9 HA2 CA  single   1.089 0.010 
GW9 HA3 CA  single   1.089 0.010 
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 
GW9 O1  C1  C8  121.1 1.3 
GW9 O1  C1  N1  123.6 1.3 
GW9 C8  C1  N1  115.7 1.4 
GW9 C1  C8  C13 118.0 2.8 
GW9 C1  C8  C9  123.2 3.0 
GW9 C13 C8  C9  118.3 0.8 
GW9 C8  C13 H13 119.0 3.0 
GW9 C8  C13 C12 118.6 1.5 
GW9 H13 C13 C12 121.9 3.0 
GW9 C13 C12 N2  118.7 0.8 
GW9 C13 C12 C11 122.5 1.0 
GW9 N2  C12 C11 118.9 0.9 
GW9 C12 N2  O2  118.2 0.9 
GW9 C12 N2  O3  118.2 0.9 
GW9 O2  N2  O3  123.4 1.3 
GW9 C12 C11 H11 122.3 3.0 
GW9 C12 C11 C10 118.7 0.8 
GW9 H11 C11 C10 119.1 3.0 
GW9 C11 C10 H10 120.2 3.0 
GW9 C11 C10 C9  119.9 1.5 
GW9 H10 C10 C9  119.4 3.0 
GW9 C8  C9  SG  120.6 1.4 
GW9 C8  C9  C10 119.5 1.0 
GW9 SG  C9  C10 120.9 2.6 
GW9 C9  SG  CB  103.9 1.1 
GW9 SG  CB  HB1 108.1 3.0 
GW9 SG  CB  HB2 109.4 3.0 
GW9 SG  CB  CA  110.6 2.4 
GW9 HB1 CB  HB2 106.1 3.0 
GW9 HB1 CB  CA  111.0 3.0 
GW9 HB2 CB  CA  111.9 3.0 
GW9 CB  CA  HA3 112.6 3.0 
GW9 CB  CA  HA2 112.5 3.0 
GW9 CB  CA  HA1 111.0 3.0 
GW9 HA3 CA  HA2 106.6 3.0 
GW9 HA3 CA  HA1 107.3 3.0 
GW9 HA2 CA  HA1 106.5 3.0 
GW9 C1  N1  HN1 117.6 3.0 
GW9 C1  N1  C2  126.9 1.6 
GW9 HN1 N1  C2  114.9 3.0 
GW9 N1  C2  C3  120.3 3.0 
GW9 N1  C2  C7  120.3 3.0 
GW9 C3  C2  C7  119.3 0.9 
GW9 C2  C3  H3  120.8 3.0 
GW9 C2  C3  C4  119.8 0.8 
GW9 H3  C3  C4  119.3 3.0 
GW9 C3  C4  H4  119.2 3.0 
GW9 C3  C4  C5  120.3 0.8 
GW9 H4  C4  C5  120.5 3.0 
GW9 C4  C5  H5  120.1 3.0 
GW9 C4  C5  C6  119.9 0.8 
GW9 H5  C5  C6  120.0 3.0 
GW9 C5  C6  H6  120.1 3.0 
GW9 C5  C6  C7  120.3 0.8 
GW9 H6  C6  C7  119.6 3.0 
GW9 C6  C7  H7  118.3 3.0 
GW9 C6  C7  C2  119.8 0.8 
GW9 H7  C7  C2  121.9 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 
GW9 other-001      N1  C1  C8  C13 0.0   1000000.0 10 
GW9 csd-ct-01A     C8  C1  N1  C2  180.0 10.0      1  
GW9 csd-ct-01B     O1  C1  N1  C2  0.0   10.0      1  
GW9 CONST_ring6A-6 C9  C8  C13 C12 0.0   1000000.0 0  
GW9 CONST_ring6A-5 C13 C8  C9  C10 0.0   1000000.0 0  
GW9 CONST_ring6A-1 C8  C13 C12 C11 0.0   1000000.0 0  
GW9 csdf-01        C11 C12 N2  O2  180.0 1000000.0 2  
GW9 CONST_ring6A-2 C13 C12 C11 C10 0.0   1000000.0 0  
GW9 CONST_ring6A-3 C12 C11 C10 C9  0.0   1000000.0 0  
GW9 CONST_ring6A-4 C11 C10 C9  C8  0.0   1000000.0 0  
GW9 other-002      C8  C9  SG  CB  0.0   1000000.0 10 
GW9 other-003      C9  SG  CB  CA  0.0   1000000.0 10 
GW9 qm-sp3sp3-01   SG  CB  CA  HA1 180.0 15.0      3  
GW9 other-004      C1  N1  C2  C3  0.0   1000000.0 10 
GW9 CONST_ring6B-6 C7  C2  C3  C4  0.0   1000000.0 0  
GW9 CONST_ring6B-5 C3  C2  C7  C6  0.0   1000000.0 0  
GW9 CONST_ring6B-1 C2  C3  C4  C5  0.0   1000000.0 0  
GW9 CONST_ring6B-2 C3  C4  C5  C6  0.0   1000000.0 0  
GW9 CONST_ring6B-3 C4  C5  C6  C7  0.0   1000000.0 0  
GW9 CONST_ring6B-4 C5  C6  C7  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 
GW9 csd-C1   C1  0.020 
GW9 csd-C1   O1  0.020 
GW9 csd-C1   C8  0.020 
GW9 csd-C1   N1  0.020 
GW9 csd-C12  C12 0.020 
GW9 csd-C12  C13 0.020 
GW9 csd-C12  N2  0.020 
GW9 csd-C12  C11 0.020 
GW9 csd-C2   C2  0.020 
GW9 csd-C2   N1  0.020 
GW9 csd-C2   C3  0.020 
GW9 csd-C2   C7  0.020 
GW9 csd-C9   C9  0.020 
GW9 csd-C9   C8  0.020 
GW9 csd-C9   C10 0.020 
GW9 csd-C9   SG  0.020 
GW9 csd-N2   N2  0.020 
GW9 csd-N2   C12 0.020 
GW9 csd-N2   O2  0.020 
GW9 csd-N2   O3  0.020 
GW9 csdf-01  C11 0.020 
GW9 csdf-01  C12 0.020 
GW9 csdf-01  N2  0.020 
GW9 csdf-01  O2  0.020 
GW9 qm-C10   C10 0.020 
GW9 qm-C10   C11 0.020 
GW9 qm-C10   C9  0.020 
GW9 qm-C10   H10 0.020 
GW9 qm-C11   C11 0.020 
GW9 qm-C11   C12 0.020 
GW9 qm-C11   C10 0.020 
GW9 qm-C11   H11 0.020 
GW9 qm-C13   C13 0.020 
GW9 qm-C13   C8  0.020 
GW9 qm-C13   C12 0.020 
GW9 qm-C13   H13 0.020 
GW9 qm-C3    C3  0.020 
GW9 qm-C3    C2  0.020 
GW9 qm-C3    C4  0.020 
GW9 qm-C3    H3  0.020 
GW9 qm-C4    C4  0.020 
GW9 qm-C4    C3  0.020 
GW9 qm-C4    C5  0.020 
GW9 qm-C4    H4  0.020 
GW9 qm-C5    C5  0.020 
GW9 qm-C5    C4  0.020 
GW9 qm-C5    C6  0.020 
GW9 qm-C5    H5  0.020 
GW9 qm-C6    C6  0.020 
GW9 qm-C6    C5  0.020 
GW9 qm-C6    C7  0.020 
GW9 qm-C6    H6  0.020 
GW9 qm-C7    C7  0.020 
GW9 qm-C7    C2  0.020 
GW9 qm-C7    C6  0.020 
GW9 qm-C7    H7  0.020 
GW9 qm-C8    C8  0.020 
GW9 qm-C8    C1  0.020 
GW9 qm-C8    C13 0.020 
GW9 qm-C8    C9  0.020 
GW9 qm-N1    N1  0.020 
GW9 qm-N1    C1  0.020 
GW9 qm-N1    C2  0.020 
GW9 qm-N1    HN1 0.020 
GW9 ring6A-1 C8  0.020 
GW9 ring6A-1 C13 0.020 
GW9 ring6A-1 C12 0.020 
GW9 ring6A-1 C11 0.020 
GW9 ring6A-2 C13 0.020 
GW9 ring6A-2 C12 0.020 
GW9 ring6A-2 C11 0.020 
GW9 ring6A-2 C10 0.020 
GW9 ring6A-3 C12 0.020 
GW9 ring6A-3 C11 0.020 
GW9 ring6A-3 C10 0.020 
GW9 ring6A-3 C9  0.020 
GW9 ring6A-4 C11 0.020 
GW9 ring6A-4 C10 0.020 
GW9 ring6A-4 C9  0.020 
GW9 ring6A-4 C8  0.020 
GW9 ring6A-5 C10 0.020 
GW9 ring6A-5 C9  0.020 
GW9 ring6A-5 C8  0.020 
GW9 ring6A-5 C13 0.020 
GW9 ring6A-6 C9  0.020 
GW9 ring6A-6 C8  0.020 
GW9 ring6A-6 C13 0.020 
GW9 ring6A-6 C12 0.020 
GW9 ring6B-1 C2  0.020 
GW9 ring6B-1 C3  0.020 
GW9 ring6B-1 C4  0.020 
GW9 ring6B-1 C5  0.020 
GW9 ring6B-2 C3  0.020 
GW9 ring6B-2 C4  0.020 
GW9 ring6B-2 C5  0.020 
GW9 ring6B-2 C6  0.020 
GW9 ring6B-3 C4  0.020 
GW9 ring6B-3 C5  0.020 
GW9 ring6B-3 C6  0.020 
GW9 ring6B-3 C7  0.020 
GW9 ring6B-4 C5  0.020 
GW9 ring6B-4 C6  0.020 
GW9 ring6B-4 C7  0.020 
GW9 ring6B-4 C2  0.020 
GW9 ring6B-5 C6  0.020 
GW9 ring6B-5 C7  0.020 
GW9 ring6B-5 C2  0.020 
GW9 ring6B-5 C3  0.020 
GW9 ring6B-6 C7  0.020 
GW9 ring6B-6 C2  0.020 
GW9 ring6B-6 C3  0.020 
GW9 ring6B-6 C4  0.020 

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