# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 10:18:08 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1[nH]nnn1)c2cc(n(n2)c3ccccc3)c4ccccc4
#
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
 N1G  N1G  1,5-diphenyl-N-(1H-tetrazol-5-yl)-1H-pyrazole-3-carboxamide  ligand  38  25  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N1G
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
 N1G  C02  C  C     0   0.541  -2.3974   0.8259  -0.0736
 N1G  C04  C  CR5   0   0.756  -4.4550  -0.4387  -0.0314
 N1G  C09  C  CR5   0   0.161  -0.9388   0.6641  -0.0526
 N1G  C12  C  CR6   0   0.295   1.7961  -1.4290   0.1534
 N1G  C13  C  CR16  0  -0.255   2.7677  -1.4181   1.1439
 N1G  C14  C  CR16  0  -0.252   3.6249  -2.5018   1.2613
 N1G  C15  C  CR16  0  -0.245   3.5011  -3.5887   0.4059
 N1G  C16  C  CR16  0  -0.256   2.5159  -3.5921  -0.5730
 N1G  C17  C  CR16  0  -0.263   1.6609  -2.5084  -0.7079
 N1G  C18  C  CR5   0   0.429   1.2312   1.0014  -0.0669
 N1G  C19  C  CR6   0   0.038   2.5939   1.5311  -0.1506
 N1G  C20  C  CR16  0  -0.273   3.5473   0.9655  -0.9978
 N1G  C21  C  CR16  0  -0.240   4.8194   1.5099  -1.0785
 N1G  C22  C  CR16  0  -0.256   5.1536   2.6250  -0.3203
 N1G  C23  C  CR16  0  -0.240   4.2062   3.1977   0.5173
 N1G  C24  C  CR16  0  -0.292   2.9333   2.6533   0.6038
 N1G  C25  C  CR15  0  -0.534   0.0316   1.6736  -0.1064
 N1G  N03  N  NH1   0  -0.725  -3.0962  -0.3471  -0.0260
 N1G  N05  N  NR15  0  -0.488  -5.3335   0.5622  -0.0831
 N1G  N06  N  N     0  -0.077  -6.5569   0.0408  -0.0693
 N1G  N07  N  N     0  -0.133  -6.4127  -1.2192  -0.0128
 N1G  N08  N  N     0  -0.379  -5.1251  -1.5662   0.0130
 N1G  N10  N  N     0  -0.289  -0.3872  -0.5342   0.0237
 N1G  N11  N  NR5   0  -0.439   0.9161  -0.3238   0.0185
 N1G  O01  O  O     0  -0.441  -2.9361   1.9137  -0.1299
 N1G  H1   H  HCR6  0   0.281   2.8514  -0.5794   1.8220
 N1G  H2   H  HCR6  0   0.269   4.3846  -2.4987   2.0311
 N1G  H3   H  HCR6  0   0.266   4.1690  -4.4339   0.5046
 N1G  H4   H  HCR6  0   0.269   2.4147  -4.4375  -1.2403
 N1G  H5   H  HCR6  0   0.278   0.9007  -2.4989  -1.4774
 N1G  H6   H  HCR6  0   0.261   3.2985   0.1071  -1.6081
 N1G  H7   H  HCR6  0   0.263   5.5494   1.0636  -1.7406
 N1G  H8   H  HCR6  0   0.263   6.1483   3.0461  -0.3842
 N1G  H9   H  HCR6  0   0.263   4.4580   4.0676   1.1094
 N1G  H10  H  HCR6  0   0.261   2.2039   3.0952   1.2707
 N1G  H11  H  HCR5  0   0.290  -0.1147   2.7367  -0.1990
 N1G  H12  H  HNH1  0   0.444  -2.5864  -1.2203   0.0229
 N1G  H13  H  HNR5  0   0.451  -5.1749   1.5591  -0.1220

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
 N1G  N06  N05  aromatic  1.330  0.020  1.330
 N1G  N06  N07  aromatic  1.269  0.020  1.269
 N1G  N05  C04  aromatic  1.333  0.020  1.333
 N1G  O01  C02  double    1.215  0.020  1.215
 N1G  N07  N08  aromatic  1.334  0.020  1.334
 N1G  C04  N08  aromatic  1.312  0.020  1.312
 N1G  C04  N03  single    1.362  0.020  1.362
 N1G  N10  C09  aromatic  1.321  0.020  1.321
 N1G  N10  N11  aromatic  1.320  0.020  1.320
 N1G  C16  C15  aromatic  1.389  0.020  1.389
 N1G  C16  C17  aromatic  1.387  0.020  1.387
 N1G  C02  N03  single    1.366  0.020  1.366
 N1G  C02  C09  single    1.468  0.020  1.468
 N1G  C15  C14  aromatic  1.389  0.020  1.389
 N1G  C17  C12  aromatic  1.387  0.020  1.387
 N1G  C14  C13  aromatic  1.387  0.020  1.387
 N1G  C09  C25  aromatic  1.401  0.020  1.401
 N1G  C12  C13  aromatic  1.388  0.020  1.388
 N1G  C12  N11  single    1.419  0.020  1.419
 N1G  N11  C18  aromatic  1.365  0.020  1.365
 N1G  C25  C18  aromatic  1.376  0.020  1.376
 N1G  C18  C19  single    1.464  0.020  1.464
 N1G  C20  C19  aromatic  1.395  0.020  1.395
 N1G  C20  C21  aromatic  1.386  0.020  1.386
 N1G  C19  C24  aromatic  1.394  0.020  1.394
 N1G  C21  C22  aromatic  1.389  0.020  1.389
 N1G  C24  C23  aromatic  1.387  0.020  1.387
 N1G  C22  C23  aromatic  1.388  0.020  1.388
 N1G  C13  H1   single    0.930  0.020  1.080
 N1G  C14  H2   single    0.930  0.020  1.080
 N1G  C15  H3   single    0.930  0.020  1.080
 N1G  C16  H4   single    0.930  0.020  1.080
 N1G  C17  H5   single    0.930  0.020  1.080
 N1G  C20  H6   single    0.930  0.020  1.080
 N1G  C21  H7   single    0.930  0.020  1.080
 N1G  C22  H8   single    0.930  0.020  1.080
 N1G  C23  H9   single    0.930  0.020  1.080
 N1G  C24  H10  single    0.930  0.020  1.080
 N1G  C25  H11  single    0.930  0.020  1.080
 N1G  N03  H12  single    0.860  0.020  1.020
 N1G  N05  H13  single    0.860  0.020  1.020

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
 N1G  O01  C02  N03  122.92  3.000
 N1G  N03  C02  C09  114.40  3.000
 N1G  O01  C02  C09  122.68  3.000
 N1G  N08  C04  N05  108.06  3.000
 N1G  N08  C04  N03  124.55  3.000
 N1G  N05  C04  N03  127.39  3.000
 N1G  N10  C09  C25  111.50  3.000
 N1G  C25  C09  C02  127.46  3.000
 N1G  N10  C09  C02  121.04  3.000
 N1G  N11  C12  C17  119.11  3.000
 N1G  N11  C12  C13  119.73  3.000
 N1G  C17  C12  C13  121.16  3.000
 N1G  H1   C13  C14  120.33  3.000
 N1G  H1   C13  C12  120.52  3.000
 N1G  C14  C13  C12  119.15  3.000
 N1G  H2   C14  C15  120.22  3.000
 N1G  H2   C14  C13  119.48  3.000
 N1G  C15  C14  C13  120.29  3.000
 N1G  H3   C15  C16  120.02  3.000
 N1G  H3   C15  C14  120.02  3.000
 N1G  C16  C15  C14  119.96  3.000
 N1G  H4   C16  C17  119.54  3.000
 N1G  H4   C16  C15  120.20  3.000
 N1G  C17  C16  C15  120.26  3.000
 N1G  H5   C17  C16  120.61  3.000
 N1G  H5   C17  C12  120.21  3.000
 N1G  C16  C17  C12  119.17  3.000
 N1G  N11  C18  C25  105.96  3.000
 N1G  C25  C18  C19  129.27  3.000
 N1G  N11  C18  C19  124.73  3.000
 N1G  C24  C19  C20  119.24  3.000
 N1G  C24  C19  C18  119.13  3.000
 N1G  C20  C19  C18  121.60  3.000
 N1G  H6   C20  C21  119.32  3.000
 N1G  H6   C20  C19  120.46  3.000
 N1G  C21  C20  C19  120.22  3.000
 N1G  H7   C21  C22  120.18  3.000
 N1G  H7   C21  C20  119.53  3.000
 N1G  C22  C21  C20  120.29  3.000
 N1G  H8   C22  C23  120.16  3.000
 N1G  H8   C22  C21  120.09  3.000
 N1G  C23  C22  C21  119.75  3.000
 N1G  H9   C23  C24  119.67  3.000
 N1G  H9   C23  C22  120.20  3.000
 N1G  C24  C23  C22  120.13  3.000
 N1G  H10  C24  C23  119.76  3.000
 N1G  H10  C24  C19  119.86  3.000
 N1G  C23  C24  C19  120.37  3.000
 N1G  H11  C25  C18  127.10  3.000
 N1G  H11  C25  C09  128.34  3.000
 N1G  C18  C25  C09  104.52  3.000
 N1G  H12  N03  C04  116.40  3.000
 N1G  H12  N03  C02  118.99  3.000
 N1G  C04  N03  C02  124.61  3.000
 N1G  H13  N05  N06  122.13  3.000
 N1G  H13  N05  C04  129.72  3.000
 N1G  N06  N05  C04  108.15  3.000
 N1G  N07  N06  N05  106.57  3.000
 N1G  N08  N07  N06  111.63  3.000
 N1G  N07  N08  C04  105.59  3.000
 N1G  N11  N10  C09  105.50  3.000
 N1G  N10  N11  C18  112.52  3.000
 N1G  C18  N11  C12  128.24  3.000
 N1G  N10  N11  C12  119.18  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
 N1G  CONST_01  N07  N06  N05  C04    0.00   0.0  0
 N1G  CONST_02  N06  N07  N08  C04    0.00   0.0  0
 N1G  CONST_03  C12  N11  N10  C09  180.00   0.0  0
 N1G  CONST_04  C18  N11  N10  C09    0.00   0.0  0
 N1G  CONST_05  N11  C18  C25  C09    0.00   0.0  0
 N1G  CONST_06  C19  C18  C25  C09  180.00   0.0  0
 N1G  CONST_07  C15  C16  C17  C12    0.00   0.0  0
 N1G  CONST_08  C15  C14  C13  C12    0.00   0.0  0
 N1G  CONST_09  C25  C18  N11  C12  180.00   0.0  0
 N1G  CONST_10  C19  C18  N11  C12    0.00   0.0  0
 N1G  CONST_11  C16  C15  C14  C13    0.00   0.0  0
 N1G  CONST_12  C16  C17  C12  C13    0.00   0.0  0
 N1G  CONST_15  C17  C16  C15  C14    0.00   0.0  0
 N1G  CONST_16  C17  C12  C13  C14    0.00   0.0  0
 N1G  CONST_17  N11  C12  C13  C14  180.00   0.0  0
 N1G  CONST_18  N11  C12  C17  C16  180.00   0.0  0
 N1G  CONST_21  N10  C09  C25  C18    0.00   0.0  0
 N1G  CONST_22  C21  C20  C19  C18  180.00   0.0  0
 N1G  CONST_23  C23  C24  C19  C18  180.00   0.0  0
 N1G  CONST_24  N10  N11  C18  C19  180.00   0.0  0
 N1G  CONST_25  C22  C21  C20  C19    0.00   0.0  0
 N1G  CONST_26  C22  C23  C24  C19    0.00   0.0  0
 N1G  CONST_29  C23  C24  C19  C20    0.00   0.0  0
 N1G  CONST_30  C23  C22  C21  C20    0.00   0.0  0
 N1G  CONST_31  C24  C19  C20  C21    0.00   0.0  0
 N1G  CONST_32  C24  C23  C22  C21    0.00   0.0  0
 N1G  CONST_35  N11  N10  C09  C25    0.00   0.0  0
 N1G  CONST_36  N10  N11  C18  C25    0.00   0.0  0
 N1G  CONST_37  N08  N07  N06  N05    0.00   0.0  0
 N1G  CONST_38  N07  N08  C04  N05    0.00   0.0  0
 N1G  CONST_39  N08  C04  N05  N06    0.00   0.0  0
 N1G  CONST_40  N11  N10  C09  C02  180.00   0.0  0
 N1G  CONST_41  C18  C25  C09  C02  180.00   0.0  0
 N1G  CONST_42  N06  N05  C04  N03  180.00   0.0  0
 N1G  CONST_43  N07  N08  C04  N03  180.00   0.0  0
 N1G  CONST_44  H4   C16  C17  C12  180.00   0.0  0
 N1G  CONST_45  H2   C14  C13  C12  180.00   0.0  0
 N1G  CONST_46  H3   C15  C14  C13  180.00   0.0  0
 N1G  CONST_47  H5   C17  C12  C13  180.00   0.0  0
 N1G  CONST_48  H1   C13  C14  C15  180.00   0.0  0
 N1G  CONST_49  H6   C20  C19  C18    0.00   0.0  0
 N1G  CONST_50  H10  C24  C19  C18    0.00   0.0  0
 N1G  CONST_51  H11  C25  C18  C19    0.00   0.0  0
 N1G  CONST_52  H7   C21  C20  C19  180.00   0.0  0
 N1G  CONST_53  H9   C23  C24  C19  180.00   0.0  0
 N1G  CONST_54  H8   C22  C21  C20  180.00   0.0  0
 N1G  CONST_55  H13  N05  N06  N07  180.00   0.0  0
 N1G  CONST_56  C09  C02  N03  C04  180.00   0.0  0
 N1G  CONST_57  N05  C04  N03  C02    0.00   0.0  0
 N1G  CONST_58  N08  C04  N03  C02  180.00   0.0  0
 N1G  CONST_59  H12  N03  C04  N05  180.00   0.0  0
 N1G  CONST_60  O01  C02  N03  C04    0.00   0.0  0
 N1G  Var_01    O01  C02  C09  C25   -0.78  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
 N1G  plan-1  C04  0.020
 N1G  plan-1  N03  0.020
 N1G  plan-1  N05  0.020
 N1G  plan-1  N06  0.020
 N1G  plan-1  N07  0.020
 N1G  plan-1  N08  0.020
 N1G  plan-1  H13  0.020
 N1G  plan-2  C02  0.020
 N1G  plan-2  C09  0.020
 N1G  plan-2  C12  0.020
 N1G  plan-2  C18  0.020
 N1G  plan-2  C19  0.020
 N1G  plan-2  C25  0.020
 N1G  plan-2  N10  0.020
 N1G  plan-2  N11  0.020
 N1G  plan-2  H11  0.020
 N1G  plan-3  C12  0.020
 N1G  plan-3  C13  0.020
 N1G  plan-3  C14  0.020
 N1G  plan-3  C15  0.020
 N1G  plan-3  C16  0.020
 N1G  plan-3  C17  0.020
 N1G  plan-3  N11  0.020
 N1G  plan-3  H1   0.020
 N1G  plan-3  H2   0.020
 N1G  plan-3  H3   0.020
 N1G  plan-3  H4   0.020
 N1G  plan-3  H5   0.020
 N1G  plan-4  C18  0.020
 N1G  plan-4  C19  0.020
 N1G  plan-4  C20  0.020
 N1G  plan-4  C21  0.020
 N1G  plan-4  C22  0.020
 N1G  plan-4  C23  0.020
 N1G  plan-4  C24  0.020
 N1G  plan-4  H6   0.020
 N1G  plan-4  H7   0.020
 N1G  plan-4  H8   0.020
 N1G  plan-4  H9   0.020
 N1G  plan-4  H10  0.020
 N1G  plan-5  C02  0.020
 N1G  plan-5  C04  0.020
 N1G  plan-5  C09  0.020
 N1G  plan-5  N03  0.020
 N1G  plan-5  O01  0.020
 N1G  plan-5  H12  0.020

