# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 14:01:35 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5cnn(c5)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
 74K  74K  4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-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_74K
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
 74K  C1   C  CH2   0  -0.449  -4.7859   1.4642  -1.7300
 74K  C2   C  CT    0  -0.212  -4.2874   0.2537  -0.9917
 74K  C3   C  CH2   0  -0.478  -4.8205   0.1273  -2.3930
 74K  N6   N  N     0  -0.407   1.4804   3.2141   0.7387
 74K  C7   C  CR6   0   0.409   2.6362   2.5647   0.7056
 74K  C8   C  CR6   0   0.103   2.6889   1.2275   0.2250
 74K  C11  C  CR5   0  -0.199   3.9374   0.4825   0.0839
 74K  C12  C  CR5   0   0.275  -0.8023   0.5288  -0.3996
 74K  C14  C  CR5   0   0.524  -2.8226   0.1570  -0.8097
 74K  C19  C  CR16  0  -0.284  -4.9105   0.3559   1.4207
 74K  C20  C  CR16  0  -0.239  -5.6216  -0.0840   2.5259
 74K  C21  C  CR16  0  -0.266  -6.5132  -1.1442   2.4044
 74K  C22  C  CR16  0  -0.238  -6.6823  -1.7595   1.1730
 74K  C24  C  CR15  0   0.097   4.0574  -0.8842   0.1374
 74K  N25  N  NR5   0  -0.370   5.3551  -1.1672  -0.1075
 74K  N26  N  N     0  -0.276   6.0872  -0.0688  -0.3282
 74K  C27  C  CR15  0  -0.061   5.2517   0.9322  -0.2145
 74K  N29  N  NH2   0  -0.821   7.2236  -2.4712  -0.4383
 74K  C4   C  CR6   0   0.089   0.4171   1.2455  -0.0364
 74K  C5   C  CR16  0  -0.087   0.3848   2.5732   0.3633
 74K  N9   N  N     0  -0.385   1.5802   0.6016  -0.1084
 74K  N13  N  N     0  -0.478  -2.0102   1.1302  -0.4578
 74K  N15  N  NR5   0  -0.306  -2.1200  -0.9770  -0.9454
 74K  N16  N  N     0  -0.269  -0.8292  -0.7533  -0.6926
 74K  C17  C  CH3   0  -0.523  -2.5705  -2.2840  -1.3603
 74K  C18  C  CR6   0   0.134  -5.0782  -0.2538   0.1771
 74K  C23  C  CR16  0  -0.329  -5.9659  -1.3181   0.0660
 74K  C28  C  C     0   0.716   5.9259  -2.4679  -0.1503
 74K  O30  O  O     0  -0.479   5.2235  -3.4313   0.0676
 74K  H1   H  HCH2  0   0.265  -5.7212   1.8931  -1.3945
 74K  H2   H  HCH2  0   0.263  -4.0522   2.1875  -2.0609
 74K  H3   H  HCH2  0   0.268  -5.7796  -0.3545  -2.5304
 74K  H4   H  HCH2  0   0.266  -4.1101  -0.0650  -3.1871
 74K  H5   H  HCR6  0   0.250  -4.2199   1.1852   1.5186
 74K  H6   H  HCR6  0   0.257  -5.4843   0.4030   3.4827
 74K  H7   H  HCR6  0   0.257  -7.0736  -1.4858   3.2650
 74K  H8   H  HCR6  0   0.258  -7.3713  -2.5878   1.0708
 74K  H9   H  HCR5  0   0.308   3.3233  -1.6477   0.3295
 74K  H10  H  HCR5  0   0.283   5.5991   1.9418  -0.3720
 74K  H11  H  HNH2  0   0.425   7.7289  -1.6214  -0.6279
 74K  H12  H  HNH2  0   0.422   7.7059  -3.3501  -0.5204
 74K  H13  H  HCR6  0   0.270  -0.5454   3.1276   0.3945
 74K  H14  H  HNH2  0   0.395   3.5693   4.0965   1.6051
 74K  H15  H  HNH2  0   0.398   4.5090   2.7045   1.4988
 74K  H16  H  HCH3  0   0.268  -2.3040  -2.4672  -2.3998
 74K  H17  H  HCH3  0   0.274  -2.1103  -3.0407  -0.7307
 74K  H18  H  HCH3  0   0.266  -3.6489  -2.3482  -1.2541
 74K  H19  H  HCR6  0   0.253  -6.1055  -1.8103  -0.8888
 74K  N10  N  NH2   0  -0.835   3.7463   3.2356   1.1106

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
 74K  C21  C22  aromatic  1.387  0.020  1.387
 74K  C21  C20  aromatic  1.391  0.020  1.391
 74K  C22  C23  aromatic  1.391  0.020  1.391
 74K  C20  C19  aromatic  1.386  0.020  1.386
 74K  C23  C18  aromatic  1.390  0.020  1.390
 74K  C19  C18  aromatic  1.395  0.020  1.395
 74K  C18  C2   single    1.500  0.020  1.500
 74K  O30  C28  double    1.212  0.020  1.212
 74K  N29  C28  single    1.329  0.020  1.329
 74K  C28  N25  single    1.421  0.020  1.421
 74K  C2   C3   single    1.505  0.020  1.505
 74K  C2   C1   single    1.503  0.020  1.503
 74K  C2   C14  single    1.479  0.020  1.479
 74K  C3   C1   single    1.493  0.020  1.493
 74K  N25  C24  aromatic  1.351  0.020  1.351
 74K  N25  N26  aromatic  1.338  0.020  1.338
 74K  C24  C11  aromatic  1.373  0.020  1.373
 74K  C14  N13  aromatic  1.316  0.020  1.316
 74K  C14  N15  aromatic  1.341  0.020  1.341
 74K  N13  C12  aromatic  1.351  0.020  1.351
 74K  N26  C27  aromatic  1.309  0.020  1.309
 74K  N15  C17  single    1.443  0.020  1.443
 74K  N15  N16  aromatic  1.334  0.020  1.334
 74K  C11  C27  aromatic  1.421  0.020  1.421
 74K  C11  C8   single    1.461  0.020  1.461
 74K  C12  N16  aromatic  1.315  0.020  1.315
 74K  C12  C4   single    1.460  0.020  1.460
 74K  N9   C4   aromatic  1.331  0.020  1.331
 74K  N9   C8   aromatic  1.316  0.020  1.316
 74K  C4   C5   aromatic  1.387  0.020  1.387
 74K  C8   C7   aromatic  1.422  0.020  1.422
 74K  C7   N6   aromatic  1.326  0.020  1.326
 74K  C7   N10  single    1.359  0.020  1.359
 74K  C5   N6   aromatic  1.324  0.020  1.324
 74K  C1   H1   single    0.970  0.020  1.090
 74K  C1   H2   single    0.970  0.020  1.090
 74K  C3   H3   single    0.970  0.020  1.090
 74K  C3   H4   single    0.970  0.020  1.090
 74K  C19  H5   single    0.930  0.020  1.080
 74K  C20  H6   single    0.930  0.020  1.080
 74K  C21  H7   single    0.930  0.020  1.080
 74K  C22  H8   single    0.930  0.020  1.080
 74K  C24  H9   single    0.930  0.020  1.080
 74K  C27  H10  single    0.930  0.020  1.080
 74K  N29  H11  single    0.860  0.020  1.020
 74K  N29  H12  single    0.860  0.020  1.020
 74K  C5   H13  single    0.930  0.020  1.080
 74K  N10  H14  single    0.890  0.020  1.040
 74K  N10  H15  single    0.890  0.020  1.040
 74K  C17  H16  single    0.970  0.020  1.090
 74K  C17  H17  single    0.970  0.020  1.090
 74K  C17  H18  single    0.970  0.020  1.090
 74K  C23  H19  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
 74K  H2   C1   H1   114.57  3.000
 74K  H2   C1   C3   118.60  3.000
 74K  H1   C1   C3   118.20  3.000
 74K  H2   C1   C2   117.63  3.000
 74K  H1   C1   C2   116.97  3.000
 74K  C3   C1   C2    60.30  3.000
 74K  C18  C2   C14  113.84  3.000
 74K  C14  C2   C3   117.38  3.000
 74K  C18  C2   C3   120.71  3.000
 74K  C14  C2   C1   116.20  3.000
 74K  C3   C2   C1    59.51  3.000
 74K  C18  C2   C1   118.72  3.000
 74K  H4   C3   H3   114.16  3.000
 74K  H4   C3   C2   117.74  3.000
 74K  H3   C3   C2   118.01  3.000
 74K  H4   C3   C1   118.01  3.000
 74K  H3   C3   C1   118.41  3.000
 74K  C2   C3   C1    60.19  3.000
 74K  C5   N6   C7   118.50  3.000
 74K  N10  C7   C8   122.33  3.000
 74K  N10  C7   N6   117.56  3.000
 74K  C8   C7   N6   120.08  3.000
 74K  N9   C8   C11  116.94  3.000
 74K  N9   C8   C7   120.11  3.000
 74K  C11  C8   C7   122.95  3.000
 74K  C27  C11  C24  104.03  3.000
 74K  C27  C11  C8   130.51  3.000
 74K  C24  C11  C8   125.35  3.000
 74K  N16  C12  N13  113.96  3.000
 74K  N16  C12  C4   123.42  3.000
 74K  N13  C12  C4   122.61  3.000
 74K  N15  C14  N13  109.21  3.000
 74K  N15  C14  C2   124.18  3.000
 74K  N13  C14  C2   126.58  3.000
 74K  H5   C19  C18  119.45  3.000
 74K  H5   C19  C20  119.86  3.000
 74K  C18  C19  C20  120.69  3.000
 74K  H6   C20  C21  120.11  3.000
 74K  H6   C20  C19  119.80  3.000
 74K  C21  C20  C19  120.09  3.000
 74K  H7   C21  C22  120.19  3.000
 74K  H7   C21  C20  120.21  3.000
 74K  C22  C21  C20  119.60  3.000
 74K  H8   C22  C23  119.72  3.000
 74K  H8   C22  C21  120.07  3.000
 74K  C23  C22  C21  120.21  3.000
 74K  H9   C24  N25  122.62  3.000
 74K  H9   C24  C11  130.79  3.000
 74K  N25  C24  C11  106.59  3.000
 74K  C28  N25  N26  121.77  3.000
 74K  N26  N25  C24  112.55  3.000
 74K  C28  N25  C24  125.68  3.000
 74K  C27  N26  N25  105.32  3.000
 74K  H10  C27  N26  119.83  3.000
 74K  H10  C27  C11  128.64  3.000
 74K  N26  C27  C11  111.51  3.000
 74K  H12  N29  H11  118.79  3.000
 74K  H12  N29  C28  119.20  3.000
 74K  H11  N29  C28  121.92  3.000
 74K  N9   C4   C5   119.93  3.000
 74K  C5   C4   C12  121.47  3.000
 74K  N9   C4   C12  118.60  3.000
 74K  H13  C5   C4   121.21  3.000
 74K  H13  C5   N6   117.05  3.000
 74K  C4   C5   N6   121.74  3.000
 74K  C4   N9   C8   119.49  3.000
 74K  C14  N13  C12  103.55  3.000
 74K  C17  N15  N16  120.54  3.000
 74K  N16  N15  C14  110.24  3.000
 74K  C17  N15  C14  129.15  3.000
 74K  N15  N16  C12  103.02  3.000
 74K  H18  C17  H17  108.84  3.000
 74K  H18  C17  H16  109.07  3.000
 74K  H17  C17  H16  109.41  3.000
 74K  H18  C17  N15  109.60  3.000
 74K  H17  C17  N15  109.38  3.000
 74K  H16  C17  N15  110.52  3.000
 74K  C23  C18  C19  118.85  3.000
 74K  C19  C18  C2   118.91  3.000
 74K  C23  C18  C2   122.23  3.000
 74K  H19  C23  C18  120.04  3.000
 74K  H19  C23  C22  119.41  3.000
 74K  C18  C23  C22  120.55  3.000
 74K  O30  C28  N29  127.07  3.000
 74K  N29  C28  N25  113.64  3.000
 74K  O30  C28  N25  119.30  3.000
 74K  H15  N10  H14  113.21  3.000
 74K  H15  N10  C7   118.24  3.000
 74K  H14  N10  C7   115.11  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
 74K  CONST_01  C11  C8   C7   N6    180.00   0.0  0
 74K  CONST_02  N9   C8   C7   N6      0.00   0.0  0
 74K  CONST_03  C12  C4   C5   N6    180.00   0.0  0
 74K  CONST_04  N9   C4   C5   N6      0.00   0.0  0
 74K  CONST_07  C4   N9   C8   C7      0.00   0.0  0
 74K  CONST_08  C4   C5   N6   C7      0.00   0.0  0
 74K  CONST_09  N25  C24  C11  C8    180.00   0.0  0
 74K  CONST_10  N26  C27  C11  C8    180.00   0.0  0
 74K  CONST_11  C12  C4   N9   C8    180.00   0.0  0
 74K  CONST_12  C5   C4   N9   C8      0.00   0.0  0
 74K  CONST_13  C5   N6   C7   C8      0.00   0.0  0
 74K  CONST_14  N26  N25  C24  C11     0.00   0.0  0
 74K  CONST_15  N25  N26  C27  C11     0.00   0.0  0
 74K  CONST_16  C4   N9   C8   C11   180.00   0.0  0
 74K  CONST_17  N15  C14  N13  C12     0.00   0.0  0
 74K  CONST_18  C14  N15  N16  C12     0.00   0.0  0
 74K  CONST_19  N16  C12  N13  C14     0.00   0.0  0
 74K  CONST_20  C4   C12  N13  C14   180.00   0.0  0
 74K  CONST_21  C22  C21  C20  C19     0.00   0.0  0
 74K  CONST_22  C22  C23  C18  C19     0.00   0.0  0
 74K  CONST_23  C23  C22  C21  C20     0.00   0.0  0
 74K  CONST_24  C23  C18  C19  C20     0.00   0.0  0
 74K  CONST_25  C18  C23  C22  C21     0.00   0.0  0
 74K  CONST_26  C18  C19  C20  C21     0.00   0.0  0
 74K  CONST_27  C27  N26  N25  C24     0.00   0.0  0
 74K  CONST_28  N26  C27  C11  C24     0.00   0.0  0
 74K  CONST_30  C27  C11  C24  N25     0.00   0.0  0
 74K  CONST_32  N15  N16  C12  C4    180.00   0.0  0
 74K  CONST_33  N13  C12  C4   C5      0.00   0.0  0
 74K  CONST_34  N16  C12  C4   C5    180.00   0.0  0
 74K  CONST_35  N13  C12  C4   N9    180.00   0.0  0
 74K  CONST_36  N16  C12  C4   N9      0.00   0.0  0
 74K  CONST_37  N16  N15  C14  N13     0.00   0.0  0
 74K  CONST_38  N15  N16  C12  N13     0.00   0.0  0
 74K  CONST_39  C22  C23  C18  C2    180.00   0.0  0
 74K  CONST_40  C20  C19  C18  C2    180.00   0.0  0
 74K  CONST_41  C12  N13  C14  C2    180.00   0.0  0
 74K  CONST_42  N16  N15  C14  C2    180.00   0.0  0
 74K  CONST_43  C17  N15  C14  C2      0.00   0.0  0
 74K  CONST_44  C28  N25  C24  C11   180.00   0.0  0
 74K  CONST_45  N10  C7   C8   C11     0.00   0.0  0
 74K  CONST_46  C17  N15  N16  C12   180.00   0.0  0
 74K  CONST_47  C28  N25  N26  C27   180.00   0.0  0
 74K  CONST_48  N10  C7   N6   C5    180.00   0.0  0
 74K  CONST_49  N10  C7   C8   N9    180.00   0.0  0
 74K  CONST_50  C17  N15  C14  N13   180.00   0.0  0
 74K  CONST_51  H19  C23  C18  C2      0.00   0.0  0
 74K  CONST_52  H5   C19  C18  C2      0.00   0.0  0
 74K  CONST_53  H13  C5   N6   C7    180.00   0.0  0
 74K  CONST_54  H9   C24  C11  C8      0.00   0.0  0
 74K  CONST_55  H10  C27  C11  C8      0.00   0.0  0
 74K  CONST_56  H7   C21  C20  C19   180.00   0.0  0
 74K  CONST_57  H8   C22  C21  C20   180.00   0.0  0
 74K  CONST_58  H6   C20  C21  C22   180.00   0.0  0
 74K  CONST_59  O30  C28  N25  C24     0.00   0.0  0
 74K  CONST_60  O30  C28  N25  N26   180.00   0.0  0
 74K  CONST_61  N29  C28  N25  C24   180.00   0.0  0
 74K  CONST_62  N29  C28  N25  N26     0.00   0.0  0
 74K  CONST_63  H14  N10  C7   N6      0.00   0.0  0
 74K  CONST_65  H11  N29  C28  N25     0.00   0.0  0
 74K  CONST_66  H12  N29  C28  N25   180.00   0.0  0
 74K  Var_01    C23  C18  C2   C1     98.47  30.0  2
 74K  Var_02    N13  C14  C2   C1     43.49  30.0  2
 74K  Var_03    C18  C2   C3   C1    107.39  30.0  1
 74K  Var_04    H1   C1   C3   C2   -106.65  30.0  1
 74K  Var_05    H16  C17  N15  C14   101.60  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
 74K  plan-1  C2   0.020
 74K  plan-1  C12  0.020
 74K  plan-1  C14  0.020
 74K  plan-1  C4   0.020
 74K  plan-1  N13  0.020
 74K  plan-1  N15  0.020
 74K  plan-1  N16  0.020
 74K  plan-1  C17  0.020
 74K  plan-2  C8   0.020
 74K  plan-2  C11  0.020
 74K  plan-2  C24  0.020
 74K  plan-2  N25  0.020
 74K  plan-2  N26  0.020
 74K  plan-2  C27  0.020
 74K  plan-2  N29  0.020
 74K  plan-2  C28  0.020
 74K  plan-2  O30  0.020
 74K  plan-2  H9   0.020
 74K  plan-2  H10  0.020
 74K  plan-2  H11  0.020
 74K  plan-2  H12  0.020
 74K  plan-3  C2   0.020
 74K  plan-3  C19  0.020
 74K  plan-3  C20  0.020
 74K  plan-3  C21  0.020
 74K  plan-3  C22  0.020
 74K  plan-3  C18  0.020
 74K  plan-3  C23  0.020
 74K  plan-3  H5   0.020
 74K  plan-3  H6   0.020
 74K  plan-3  H7   0.020
 74K  plan-3  H8   0.020
 74K  plan-3  H19  0.020
 74K  plan-4  N6   0.020
 74K  plan-4  C7   0.020
 74K  plan-4  C8   0.020
 74K  plan-4  C11  0.020
 74K  plan-4  C12  0.020
 74K  plan-4  C4   0.020
 74K  plan-4  C5   0.020
 74K  plan-4  N9   0.020
 74K  plan-4  H13  0.020
 74K  plan-4  N10  0.020
 74K  plan-5  C7   0.020
 74K  plan-5  H14  0.020
 74K  plan-5  H15  0.020
 74K  plan-5  N10  0.020

