# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 19:37:17 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5cc(cn5)C(N)=O
#
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
 74J  74J  1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-4-carboxamide  ligand  49  30  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_74J
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
 74J  C1   C  CR16  0  -0.266  -6.2731   1.7666  -2.1890
 74J  C2   C  CR16  0  -0.240  -5.4132   0.7275  -2.5271
 74J  C3   C  CR16  0  -0.238  -6.4802   2.0774  -0.8533
 74J  C7   C  CR16  0  -0.097   0.5259  -2.6339  -0.4821
 74J  C8   C  CR15  0   0.105   3.9081   0.9137   0.1584
 74J  C9   C  CR5   0  -0.326   5.2248   1.3080   0.1699
 74J  C10  C  CR6   0   0.132  -4.9751   0.3108  -0.1869
 74J  C11  C  CR6   0   0.113   0.4998  -1.3279  -0.0181
 74J  C12  C  CR6   0   0.437   2.7550  -1.2051  -0.3042
 74J  C13  C  CR6   0   0.421   2.7970  -2.5460  -0.7926
 74J  C14  C  CR5   0   0.292  -0.7389  -0.6749   0.3887
 74J  C15  C  CR5   0   0.530  -2.7767  -0.3740   0.7645
 74J  C16  C  C     0   0.460   5.6793   2.6705   0.5000
 74J  C19  C  CT    0  -0.213  -4.2483  -0.4885   0.8527
 74J  N23  N  N     0  -0.407   1.6401  -0.6455   0.0614
 74J  N25  N  N     0  -0.272  -0.7892   0.5502   0.8644
 74J  N26  N  NR5   0  -0.383   3.8995  -0.3883  -0.1867
 74J  N29  N  NH2   0  -0.818   7.0025   2.8803   0.4419
 74J  C4   C  CR16  0  -0.284  -4.7702   0.0070  -1.5329
 74J  C5   C  CR16  0  -0.324  -5.8316   1.3549   0.1419
 74J  C6   C  CR15  0  -0.003   5.9438   0.1472  -0.1883
 74J  C17  C  CH2   0  -0.479  -4.8485  -0.7059   2.2159
 74J  C18  C  CH2   0  -0.453  -4.7895  -1.8347   1.2414
 74J  N21  N  N     0  -0.413   1.6505  -3.2189  -0.8552
 74J  N22  N  N     0  -0.300   5.1354  -0.8626  -0.3983
 74J  N24  N  N     0  -0.481  -1.9416  -1.2835   0.3092
 74J  N27  N  NR5   0  -0.307  -2.0899   0.7262   1.1045
 74J  N28  N  NH2   0  -0.836   3.9075  -3.1649  -1.2145
 74J  O30  O  O     0  -0.485   4.8760   3.5427   0.8063
 74J  H1   H  HCR6  0   0.257  -6.7774   2.3302  -2.9632
 74J  H2   H  HCR6  0   0.257  -5.2469   0.4762  -3.5666
 74J  H3   H  HCR6  0   0.257  -7.1441   2.8879  -0.5813
 74J  H4   H  HCR6  0   0.273  -0.3818  -3.2204  -0.5540
 74J  H5   H  HCR5  0   0.314   3.0025   1.4564   0.3669
 74J  H6   H  HCH3  0   0.276  -1.8961   2.3491   2.3771
 74J  H7   H  HCH3  0   0.267  -2.6746   2.7170   0.8244
 74J  H8   H  HCH3  0   0.268  -3.5563   1.8248   2.0758
 74J  H9   H  HNH2  0   0.411   7.6608   2.1637   0.1909
 74J  H10  H  HNH2  0   0.408   7.3766   3.7883   0.6646
 74J  H11  H  HCR6  0   0.251  -4.1037  -0.8049  -1.8008
 74J  H12  H  HCR6  0   0.252  -5.9978   1.6145   1.1800
 74J  H13  H  HCR5  0   0.281   7.0086   0.0087  -0.2998
 74J  H14  H  HCH2  0   0.268  -4.1755  -0.7256   3.0638
 74J  H15  H  HCH2  0   0.269  -5.8115  -0.2583   2.4253
 74J  H16  H  HCH2  0   0.266  -5.7108  -2.1427   0.7649
 74J  H17  H  HCH2  0   0.264  -4.0786  -2.6324   1.4116
 74J  H18  H  HNH2  0   0.421   4.8098  -2.7416  -1.0694
 74J  H19  H  HNH2  0   0.399   3.8461  -4.1401  -1.4537
 74J  C20  C  CH3   0  -0.525  -2.5829   1.9801   1.6205

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
 74J  C1   C3   aromatic  1.387  0.020  1.387
 74J  C1   C2   aromatic  1.391  0.020  1.391
 74J  C3   C5   aromatic  1.390  0.020  1.390
 74J  C2   C4   aromatic  1.386  0.020  1.386
 74J  C5   C10  aromatic  1.390  0.020  1.390
 74J  C4   C10  aromatic  1.395  0.020  1.395
 74J  C10  C19  single    1.499  0.020  1.499
 74J  O30  C16  double    1.225  0.020  1.225
 74J  C16  N29  single    1.341  0.020  1.341
 74J  C16  C9   single    1.474  0.020  1.474
 74J  C19  C17  single    1.505  0.020  1.505
 74J  C19  C18  single    1.502  0.020  1.502
 74J  C19  C15  single    1.479  0.020  1.479
 74J  C17  C18  single    1.492  0.020  1.492
 74J  C9   C8   aromatic  1.375  0.020  1.375
 74J  C9   C6   aromatic  1.412  0.020  1.412
 74J  C15  N24  aromatic  1.316  0.020  1.316
 74J  C15  N27  aromatic  1.341  0.020  1.341
 74J  C8   N26  aromatic  1.347  0.020  1.347
 74J  N24  C14  aromatic  1.350  0.020  1.350
 74J  N27  C20  single    1.443  0.020  1.443
 74J  N27  N25  aromatic  1.334  0.020  1.334
 74J  C6   N22  aromatic  1.310  0.020  1.310
 74J  C14  N25  aromatic  1.315  0.020  1.315
 74J  C14  C11  single    1.458  0.020  1.458
 74J  N26  N22  aromatic  1.341  0.020  1.341
 74J  N26  C12  single    1.411  0.020  1.411
 74J  N23  C11  aromatic  1.331  0.020  1.331
 74J  N23  C12  aromatic  1.300  0.020  1.300
 74J  C11  C7   aromatic  1.386  0.020  1.386
 74J  C12  C13  aromatic  1.428  0.020  1.428
 74J  C7   N21  aromatic  1.321  0.020  1.321
 74J  C13  N21  aromatic  1.331  0.020  1.331
 74J  C13  N28  single    1.340  0.020  1.340
 74J  C1   H1   single    0.930  0.020  1.080
 74J  C2   H2   single    0.930  0.020  1.080
 74J  C3   H3   single    0.930  0.020  1.080
 74J  C7   H4   single    0.930  0.020  1.080
 74J  C8   H5   single    0.930  0.020  1.080
 74J  C20  H6   single    0.970  0.020  1.090
 74J  C20  H7   single    0.970  0.020  1.090
 74J  C20  H8   single    0.970  0.020  1.090
 74J  N29  H9   single    0.860  0.020  1.020
 74J  N29  H10  single    0.860  0.020  1.020
 74J  C4   H11  single    0.930  0.020  1.080
 74J  C5   H12  single    0.930  0.020  1.080
 74J  C6   H13  single    0.930  0.020  1.080
 74J  C17  H14  single    0.970  0.020  1.090
 74J  C17  H15  single    0.970  0.020  1.090
 74J  C18  H16  single    0.970  0.020  1.090
 74J  C18  H17  single    0.970  0.020  1.090
 74J  N28  H18  single    0.860  0.020  1.020
 74J  N28  H19  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
 74J  H1   C1   C3   120.18  3.000
 74J  H1   C1   C2   120.22  3.000
 74J  C3   C1   C2   119.60  3.000
 74J  H2   C2   C4   119.80  3.000
 74J  H2   C2   C1   120.14  3.000
 74J  C4   C2   C1   120.07  3.000
 74J  H3   C3   C5   119.69  3.000
 74J  H3   C3   C1   120.09  3.000
 74J  C5   C3   C1   120.22  3.000
 74J  H4   C7   N21  117.05  3.000
 74J  H4   C7   C11  121.11  3.000
 74J  N21  C7   C11  121.84  3.000
 74J  H5   C8   N26  122.12  3.000
 74J  H5   C8   C9   131.29  3.000
 74J  N26  C8   C9   106.59  3.000
 74J  C6   C9   C16  131.30  3.000
 74J  C6   C9   C8   104.48  3.000
 74J  C16  C9   C8   124.23  3.000
 74J  C5   C10  C4   118.84  3.000
 74J  C4   C10  C19  118.79  3.000
 74J  C5   C10  C19  122.36  3.000
 74J  N23  C11  C14  118.78  3.000
 74J  N23  C11  C7   119.13  3.000
 74J  C14  C11  C7   122.09  3.000
 74J  N26  C12  N23  115.02  3.000
 74J  N23  C12  C13  121.72  3.000
 74J  N26  C12  C13  123.25  3.000
 74J  N28  C13  N21  117.76  3.000
 74J  N28  C13  C12  124.48  3.000
 74J  N21  C13  C12  117.75  3.000
 74J  N24  C14  N25  114.02  3.000
 74J  N25  C14  C11  123.40  3.000
 74J  N24  C14  C11  122.58  3.000
 74J  N27  C15  N24  109.26  3.000
 74J  N27  C15  C19  123.93  3.000
 74J  N24  C15  C19  126.77  3.000
 74J  O30  C16  N29  123.14  3.000
 74J  N29  C16  C9   116.06  3.000
 74J  O30  C16  C9   120.80  3.000
 74J  C18  C19  C17   59.51  3.000
 74J  C18  C19  C15  116.32  3.000
 74J  C17  C19  C15  117.52  3.000
 74J  C15  C19  C10  113.57  3.000
 74J  C18  C19  C10  118.85  3.000
 74J  C17  C19  C10  120.77  3.000
 74J  C12  N23  C11  119.81  3.000
 74J  N27  N25  C14  103.01  3.000
 74J  N22  N26  C12  122.00  3.000
 74J  C12  N26  C8   125.88  3.000
 74J  N22  N26  C8   112.12  3.000
 74J  H10  N29  H9   117.06  3.000
 74J  H10  N29  C16  119.87  3.000
 74J  H9   N29  C16  123.06  3.000
 74J  H11  C4   C10  119.47  3.000
 74J  H11  C4   C2   119.82  3.000
 74J  C10  C4   C2   120.71  3.000
 74J  H12  C5   C10  120.09  3.000
 74J  H12  C5   C3   119.34  3.000
 74J  C10  C5   C3   120.56  3.000
 74J  H13  C6   N22  119.54  3.000
 74J  H13  C6   C9   129.36  3.000
 74J  N22  C6   C9   111.11  3.000
 74J  H15  C17  H14  114.15  3.000
 74J  H15  C17  C18  118.31  3.000
 74J  H14  C17  C18  118.23  3.000
 74J  H15  C17  C19  118.05  3.000
 74J  H14  C17  C19  117.64  3.000
 74J  C18  C17  C19   60.14  3.000
 74J  H17  C18  H16  114.76  3.000
 74J  H17  C18  C17  118.74  3.000
 74J  H16  C18  C17  117.98  3.000
 74J  H17  C18  C19  117.69  3.000
 74J  H16  C18  C19  116.62  3.000
 74J  C17  C18  C19   60.36  3.000
 74J  C13  N21  C7   119.74  3.000
 74J  C6   N22  N26  105.71  3.000
 74J  C15  N24  C14  103.49  3.000
 74J  N25  N27  C20  120.80  3.000
 74J  N25  N27  C15  110.21  3.000
 74J  C20  N27  C15  128.96  3.000
 74J  H19  N28  H18  119.76  3.000
 74J  H19  N28  C13  118.18  3.000
 74J  H18  N28  C13  120.21  3.000
 74J  H8   C20  H7   109.14  3.000
 74J  H8   C20  H6   108.86  3.000
 74J  H7   C20  H6   109.42  3.000
 74J  H8   C20  N27  109.39  3.000
 74J  H7   C20  N27  110.83  3.000
 74J  H6   C20  N27  109.17  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
 74J  CONST_01  C10  C5   C3   C1      0.00   0.0  0
 74J  CONST_02  C10  C4   C2   C1      0.00   0.0  0
 74J  CONST_03  C5   C3   C1   C2      0.00   0.0  0
 74J  CONST_04  C5   C10  C4   C2      0.00   0.0  0
 74J  CONST_05  C4   C2   C1   C3      0.00   0.0  0
 74J  CONST_06  C4   C10  C5   C3      0.00   0.0  0
 74J  CONST_07  N24  C14  C11  C7      0.00   0.0  0
 74J  CONST_08  N25  C14  C11  C7    180.00   0.0  0
 74J  CONST_09  C12  N23  C11  C7      0.00   0.0  0
 74J  CONST_10  C12  C13  N21  C7      0.00   0.0  0
 74J  CONST_11  N22  C6   C9   C8      0.00   0.0  0
 74J  CONST_12  C6   N22  N26  C8      0.00   0.0  0
 74J  CONST_13  N23  C12  N26  C8      0.00   0.0  0
 74J  CONST_14  C13  C12  N26  C8    180.00   0.0  0
 74J  CONST_15  N22  N26  C8   C9      0.00   0.0  0
 74J  CONST_16  C12  N26  C8   C9    180.00   0.0  0
 74J  CONST_17  N26  N22  C6   C9      0.00   0.0  0
 74J  CONST_18  C15  N24  C14  C11   180.00   0.0  0
 74J  CONST_19  N27  N25  C14  C11   180.00   0.0  0
 74J  CONST_20  N26  C12  N23  C11   180.00   0.0  0
 74J  CONST_21  C13  C12  N23  C11     0.00   0.0  0
 74J  CONST_22  C13  N21  C7   C11     0.00   0.0  0
 74J  CONST_23  C6   N22  N26  C12   180.00   0.0  0
 74J  CONST_24  C14  C11  N23  C12   180.00   0.0  0
 74J  CONST_25  N22  N26  C12  C13     0.00   0.0  0
 74J  CONST_26  N27  C15  N24  C14     0.00   0.0  0
 74J  CONST_27  C15  N27  N25  C14     0.00   0.0  0
 74J  CONST_28  N21  C7   C11  C14   180.00   0.0  0
 74J  CONST_29  N25  C14  N24  C15     0.00   0.0  0
 74J  CONST_30  N24  C14  C11  N23   180.00   0.0  0
 74J  CONST_31  N25  C14  C11  N23     0.00   0.0  0
 74J  CONST_32  N21  C7   C11  N23     0.00   0.0  0
 74J  CONST_33  N22  N26  C12  N23   180.00   0.0  0
 74J  CONST_34  N21  C13  C12  N23     0.00   0.0  0
 74J  CONST_35  N24  C15  N27  N25     0.00   0.0  0
 74J  CONST_36  C6   C9   C8   N26     0.00   0.0  0
 74J  CONST_37  N21  C13  C12  N26   180.00   0.0  0
 74J  CONST_38  N27  N25  C14  N24     0.00   0.0  0
 74J  CONST_39  C19  C10  C4   C2    180.00   0.0  0
 74J  CONST_40  C19  C10  C5   C3    180.00   0.0  0
 74J  CONST_41  C19  C15  N24  C14   180.00   0.0  0
 74J  CONST_42  N25  N27  C15  C19   180.00   0.0  0
 74J  CONST_43  N28  C13  N21  C7    180.00   0.0  0
 74J  CONST_44  C20  N27  N25  C14   180.00   0.0  0
 74J  CONST_45  N26  C8   C9   C16   180.00   0.0  0
 74J  CONST_46  N22  C6   C9   C16   180.00   0.0  0
 74J  CONST_47  C20  N27  C15  C19     0.00   0.0  0
 74J  CONST_48  N24  C15  N27  C20   180.00   0.0  0
 74J  CONST_49  N28  C13  C12  N23   180.00   0.0  0
 74J  CONST_50  N28  C13  C12  N26     0.00   0.0  0
 74J  CONST_51  H12  C5   C3   C1    180.00   0.0  0
 74J  CONST_52  H11  C4   C2   C1    180.00   0.0  0
 74J  CONST_53  H3   C3   C1   C2    180.00   0.0  0
 74J  CONST_54  H2   C2   C1   C3    180.00   0.0  0
 74J  CONST_55  H13  C6   C9   C8    180.00   0.0  0
 74J  CONST_56  H5   C8   N26  C12     0.00   0.0  0
 74J  CONST_57  H4   C7   N21  C13   180.00   0.0  0
 74J  CONST_58  H1   C1   C2   C4    180.00   0.0  0
 74J  CONST_59  H18  N28  C13  C12     0.00   0.0  0
 74J  CONST_60  H19  N28  C13  C12   180.00   0.0  0
 74J  CONST_61  H9   N29  C16  C9      0.00   0.0  0
 74J  CONST_62  H10  N29  C16  C9    180.00   0.0  0
 74J  Var_01    C18  C17  C19  C10   107.52  30.0  1
 74J  Var_02    N24  C15  C19  C10  -105.55  30.0  2
 74J  Var_03    C5   C10  C19  C15  -117.31  30.0  3
 74J  Var_04    O30  C16  C9   C8      0.91  30.0  2
 74J  Var_05    H6   C20  N27  C15   141.24  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
 74J  plan-1  C8   0.020
 74J  plan-1  C9   0.020
 74J  plan-1  C12  0.020
 74J  plan-1  C16  0.020
 74J  plan-1  N26  0.020
 74J  plan-1  C6   0.020
 74J  plan-1  N22  0.020
 74J  plan-1  H5   0.020
 74J  plan-1  H13  0.020
 74J  plan-2  C11  0.020
 74J  plan-2  C14  0.020
 74J  plan-2  C15  0.020
 74J  plan-2  C19  0.020
 74J  plan-2  N25  0.020
 74J  plan-2  N24  0.020
 74J  plan-2  N27  0.020
 74J  plan-2  C20  0.020
 74J  plan-3  C1   0.020
 74J  plan-3  C2   0.020
 74J  plan-3  C3   0.020
 74J  plan-3  C10  0.020
 74J  plan-3  C19  0.020
 74J  plan-3  C4   0.020
 74J  plan-3  C5   0.020
 74J  plan-3  H1   0.020
 74J  plan-3  H2   0.020
 74J  plan-3  H3   0.020
 74J  plan-3  H11  0.020
 74J  plan-3  H12  0.020
 74J  plan-4  C7   0.020
 74J  plan-4  C11  0.020
 74J  plan-4  C12  0.020
 74J  plan-4  C13  0.020
 74J  plan-4  C14  0.020
 74J  plan-4  N23  0.020
 74J  plan-4  N26  0.020
 74J  plan-4  N21  0.020
 74J  plan-4  N28  0.020
 74J  plan-4  H4   0.020
 74J  plan-5  C13  0.020
 74J  plan-5  N28  0.020
 74J  plan-5  H18  0.020
 74J  plan-5  H19  0.020
 74J  plan-6  C9   0.020
 74J  plan-6  C16  0.020
 74J  plan-6  N29  0.020
 74J  plan-6  O30  0.020
 74J  plan-6  H9   0.020
 74J  plan-6  H10  0.020

