# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 14:36:10 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: N-(9H-purin-6-yl)thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ncnc2[nH]cnc12)c3sccc3
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 ZXC  ZXC  N-(9H-purin-6-yl)thiophene-2-carboxamide  ligand  24  17  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZXC
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 ZXC  C1   C  CR56  0  -0.011   2.1404  -0.4562   0.0467
 ZXC  C2   C  CR6   0   0.513   1.1906   0.5619  -0.0635
 ZXC  C3   C  CR56  0   0.488   3.4735  -0.0610  -0.0296
 ZXC  N4   N  N     0  -0.449   2.0375  -1.8092   0.2201
 ZXC  N5   N  NH1   0  -0.748  -0.1415   0.2225  -0.0114
 ZXC  N6   N  N     0  -0.437   1.5980   1.8076  -0.2341
 ZXC  N7   N  NR15  0  -0.644   4.1804  -1.2137   0.1038
 ZXC  N8   N  N     0  -0.422   3.9037   1.1833  -0.1944
 ZXC  C9   C  CR15  0   0.124   3.2742  -2.2184   0.2479
 ZXC  C10  C  C     0   0.563  -1.2340   1.0566   0.0544
 ZXC  C11  C  CR16  0   0.041   2.9104   2.0487  -0.2875
 ZXC  C12  C  CR5   0  -0.347  -2.5375   0.3740  -0.0265
 ZXC  O13  O  O     0  -0.416  -1.1623   2.2581   0.1816
 ZXC  C14  C  CR15  0  -0.174  -3.7318   0.9441   0.3229
 ZXC  S15  S  S2    0   0.247  -2.7688  -1.2355  -0.6033
 ZXC  C16  C  CR15  0  -0.173  -4.8294   0.0730   0.1384
 ZXC  C17  C  CR15  0  -0.443  -4.4535  -1.1417  -0.3565
 ZXC  HN5  H  HNH1  0   0.422  -0.3009  -0.7717   0.0791
 ZXC  HN7  H  HNR5  0   0.433   5.1844  -1.3145   0.0939
 ZXC  H9   H  HCR5  0   0.299   3.5890  -3.2432   0.3704
 ZXC  H11  H  HCR6  0   0.262   3.1881   3.0869  -0.4263
 ZXC  H14  H  HCR5  0   0.280  -3.8159   1.9502   0.7078
 ZXC  H16  H  HCR5  0   0.280  -5.8536   0.3346   0.3584
 ZXC  H17  H  HCR5  0   0.312  -5.0826  -1.9835  -0.6023

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
 ZXC  C1   C2   aromatic  1.397  0.020  1.397
 ZXC  C1   C3   aromatic  1.393  0.020  1.393
 ZXC  C1   N4   aromatic  1.368  0.020  1.368
 ZXC  C2   N5   single    1.376  0.020  1.376
 ZXC  C2   N6   aromatic  1.322  0.020  1.322
 ZXC  C3   N7   aromatic  1.359  0.020  1.359
 ZXC  C3   N8   aromatic  1.327  0.020  1.327
 ZXC  N4   C9   aromatic  1.303  0.020  1.303
 ZXC  N5   C10  single    1.376  0.020  1.376
 ZXC  N6   C11  aromatic  1.335  0.020  1.335
 ZXC  N7   C9   aromatic  1.361  0.020  1.361
 ZXC  N8   C11  aromatic  1.321  0.020  1.321
 ZXC  C10  C12  single    1.474  0.020  1.474
 ZXC  C10  O13  double    1.210  0.020  1.210
 ZXC  C12  C14  aromatic  1.369  0.020  1.369
 ZXC  C12  S15  aromatic  1.725  0.020  1.725
 ZXC  C14  C16  aromatic  1.413  0.020  1.413
 ZXC  S15  C17  aromatic  1.705  0.020  1.705
 ZXC  C16  C17  aromatic  1.364  0.020  1.364
 ZXC  N5   HN5  single    0.860  0.020  1.020
 ZXC  N7   HN7  single    0.860  0.020  1.020
 ZXC  C9   H9   single    0.930  0.020  1.080
 ZXC  C11  H11  single    0.930  0.020  1.080
 ZXC  C14  H14  single    0.930  0.020  1.080
 ZXC  C16  H16  single    0.930  0.020  1.080
 ZXC  C17  H17  single    0.930  0.020  1.080

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
 ZXC  N4   C1   C3   111.08  3.000
 ZXC  N4   C1   C2   132.83  3.000
 ZXC  C3   C1   C2   116.09  3.000
 ZXC  N6   C2   N5   122.41  3.000
 ZXC  N6   C2   C1   119.18  3.000
 ZXC  N5   C2   C1   118.41  3.000
 ZXC  N8   C3   N7   129.72  3.000
 ZXC  N8   C3   C1   125.68  3.000
 ZXC  N7   C3   C1   104.59  3.000
 ZXC  C9   N4   C1   104.00  3.000
 ZXC  HN5  N5   C10  117.82  3.000
 ZXC  HN5  N5   C2   113.49  3.000
 ZXC  C10  N5   C2   128.40  3.000
 ZXC  C11  N6   C2   118.58  3.000
 ZXC  HN7  N7   C9   126.15  3.000
 ZXC  HN7  N7   C3   126.98  3.000
 ZXC  C9   N7   C3   106.88  3.000
 ZXC  C11  N8   C3   112.30  3.000
 ZXC  H9   C9   N7   121.27  3.000
 ZXC  H9   C9   N4   125.28  3.000
 ZXC  N7   C9   N4   113.45  3.000
 ZXC  O13  C10  C12  121.20  3.000
 ZXC  O13  C10  N5   124.03  3.000
 ZXC  C12  C10  N5   114.76  3.000
 ZXC  H11  C11  N8   116.36  3.000
 ZXC  H11  C11  N6   115.47  3.000
 ZXC  N8   C11  N6   128.17  3.000
 ZXC  S15  C12  C14  110.91  3.000
 ZXC  S15  C12  C10  124.69  3.000
 ZXC  C14  C12  C10  124.39  3.000
 ZXC  H14  C14  C16  124.06  3.000
 ZXC  H14  C14  C12  123.14  3.000
 ZXC  C16  C14  C12  112.80  3.000
 ZXC  C17  S15  C12   91.88  3.000
 ZXC  H16  C16  C17  123.43  3.000
 ZXC  H16  C16  C14  124.10  3.000
 ZXC  C17  C16  C14  112.47  3.000
 ZXC  H17  C17  C16  128.05  3.000
 ZXC  H17  C17  S15  120.00  3.000
 ZXC  C16  C17  S15  111.94  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
 ZXC  CONST_01  C11  N6   C2   C1     0.00   0.0  0
 ZXC  CONST_02  C9   N7   C3   C1     0.00   0.0  0
 ZXC  CONST_03  C11  N8   C3   C1     0.00   0.0  0
 ZXC  CONST_04  N7   C9   N4   C1     0.00   0.0  0
 ZXC  CONST_05  N7   C3   C1   C2   180.00   0.0  0
 ZXC  CONST_06  N8   C3   C1   C2     0.00   0.0  0
 ZXC  CONST_07  C9   N4   C1   C2   180.00   0.0  0
 ZXC  CONST_08  N8   C11  N6   C2     0.00   0.0  0
 ZXC  CONST_09  N6   C2   C1   C3     0.00   0.0  0
 ZXC  CONST_10  C9   N4   C1   C3     0.00   0.0  0
 ZXC  CONST_11  N4   C9   N7   C3     0.00   0.0  0
 ZXC  CONST_12  N6   C11  N8   C3     0.00   0.0  0
 ZXC  CONST_13  N6   C2   C1   N4   180.00   0.0  0
 ZXC  CONST_14  N7   C3   C1   N4     0.00   0.0  0
 ZXC  CONST_15  N8   C3   C1   N4   180.00   0.0  0
 ZXC  CONST_16  C11  N8   C3   N7   180.00   0.0  0
 ZXC  CONST_17  C9   N7   C3   N8   180.00   0.0  0
 ZXC  CONST_18  C17  C16  C14  C12    0.00   0.0  0
 ZXC  CONST_19  C16  C17  S15  C12    0.00   0.0  0
 ZXC  CONST_20  C17  S15  C12  C14    0.00   0.0  0
 ZXC  CONST_21  S15  C17  C16  C14    0.00   0.0  0
 ZXC  CONST_22  C16  C14  C12  S15    0.00   0.0  0
 ZXC  CONST_23  N5   C2   C1   C3   180.00   0.0  0
 ZXC  CONST_24  N5   C2   C1   N4     0.00   0.0  0
 ZXC  CONST_25  C11  N6   C2   N5   180.00   0.0  0
 ZXC  CONST_26  C16  C14  C12  C10  180.00   0.0  0
 ZXC  CONST_27  C17  S15  C12  C10  180.00   0.0  0
 ZXC  CONST_28  HN7  N7   C3   C1   180.00   0.0  0
 ZXC  CONST_29  H9   C9   N4   C1   180.00   0.0  0
 ZXC  CONST_30  H11  C11  N6   C2   180.00   0.0  0
 ZXC  CONST_31  H16  C16  C14  C12  180.00   0.0  0
 ZXC  CONST_32  H17  C17  S15  C12  180.00   0.0  0
 ZXC  CONST_33  H14  C14  C12  S15  180.00   0.0  0
 ZXC  CONST_34  C12  C10  N5   C2   180.00   0.0  0
 ZXC  CONST_35  C10  N5   C2   C1   180.00   0.0  0
 ZXC  CONST_36  C10  N5   C2   N6     0.00   0.0  0
 ZXC  CONST_37  HN5  N5   C2   C1     0.00   0.0  0
 ZXC  CONST_38  O13  C10  N5   C2     0.00   0.0  0
 ZXC  Var_01    C14  C12  C10  N5   164.15  30.0  2

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
 ZXC  plan-1  C10  0.020
 ZXC  plan-1  C12  0.020
 ZXC  plan-1  C14  0.020
 ZXC  plan-1  S15  0.020
 ZXC  plan-1  C16  0.020
 ZXC  plan-1  C17  0.020
 ZXC  plan-1  H14  0.020
 ZXC  plan-1  H16  0.020
 ZXC  plan-1  H17  0.020
 ZXC  plan-2  C1   0.020
 ZXC  plan-2  C2   0.020
 ZXC  plan-2  C3   0.020
 ZXC  plan-2  N4   0.020
 ZXC  plan-2  N5   0.020
 ZXC  plan-2  N6   0.020
 ZXC  plan-2  N7   0.020
 ZXC  plan-2  N8   0.020
 ZXC  plan-2  C9   0.020
 ZXC  plan-2  C11  0.020
 ZXC  plan-2  HN7  0.020
 ZXC  plan-2  H9   0.020
 ZXC  plan-2  H11  0.020
 ZXC  plan-3  C2   0.020
 ZXC  plan-3  N5   0.020
 ZXC  plan-3  C10  0.020
 ZXC  plan-3  C12  0.020
 ZXC  plan-3  O13  0.020
 ZXC  plan-3  HN5  0.020

