# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 20:16:45 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-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5ccc(n5)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
 74H  74H  1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-3-carboxamide  ligand  49  30  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_74H
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
 74H  C1   C  CR16  0  -0.268  -6.7614   1.4986  -2.0690
 74H  C2   C  CR16  0  -0.238  -5.6905   0.7092  -2.4724
 74H  C3   C  CR16  0  -0.237  -7.0717   1.5918  -0.7206
 74H  C7   C  CR16  0  -0.096   0.5876  -2.2425  -0.4979
 74H  C8   C  CR15  0   0.059   3.5322   1.6682   0.2215
 74H  C9   C  CR6   0   0.136  -5.2511   0.1015  -0.1735
 74H  C10  C  CR6   0   0.112   0.4076  -0.9592  -0.0057
 74H  C11  C  CR5   0   0.214   5.6493   1.1133   0.0599
 74H  C12  C  CR6   0   0.433   2.6434  -0.5890  -0.2166
 74H  C13  C  CR6   0   0.424   2.8439  -1.9058  -0.7288
 74H  C14  C  CR5   0   0.293  -0.9052  -0.4532   0.3777
 74H  C15  C  CR5   0   0.523  -2.9700  -0.3888   0.7208
 74H  C16  C  C     0   0.485   7.1312   1.1504   0.0374
 74H  C19  C  CT    0  -0.208  -4.4184  -0.6729   0.8040
 74H  N23  N  N     0  -0.344   4.9659   0.0059  -0.1571
 74H  N25  N  N     0  -0.271  -1.1029   0.7563   0.8542
 74H  N26  N  NR5   0  -0.370   3.6870   0.3473  -0.0597
 74H  N29  N  NH2   0  -0.809   7.7393  -0.0256  -0.1533
 74H  C4   C  CR16  0  -0.288  -4.9439   0.0170  -1.5320
 74H  C5   C  CR16  0  -0.327  -6.3177   0.9016   0.2216
 74H  C6   C  CR15  0  -0.516   4.7889   2.1990   0.3040
 74H  C17  C  CH2   0  -0.479  -4.9652  -1.0520   2.1563
 74H  C18  C  CH2   0  -0.450  -4.8005  -2.0956   1.1043
 74H  N21  N  N     0  -0.412   1.7792  -2.6954  -0.8458
 74H  N22  N  N     0  -0.403   1.4644  -0.1602   0.1246
 74H  N24  N  N     0  -0.481  -2.0294  -1.1949   0.2766
 74H  N27  N  NR5   0  -0.307  -2.4187   0.7813   1.0739
 74H  N28  N  NH2   0  -0.837   4.0269  -2.3921  -1.1251
 74H  O30  O  O     0  -0.477   7.7190   2.2121   0.1888
 74H  H1   H  HCR6  0   0.257  -7.3474   2.0383  -2.8015
 74H  H2   H  HCR6  0   0.257  -5.4381   0.6302  -3.5220
 74H  H3   H  HCR6  0   0.257  -7.9010   2.2067  -0.3950
 74H  H4   H  HCR6  0   0.274  -0.2499  -2.9193  -0.6135
 74H  H5   H  HCR5  0   0.310   2.5591   2.1118   0.3385
 74H  H6   H  HCH3  0   0.275  -2.4374   2.3872   2.3815
 74H  H7   H  HCH3  0   0.267  -3.1900   2.7091   0.8065
 74H  H8   H  HCH3  0   0.268  -4.0250   1.7075   2.0067
 74H  H9   H  HNH2  0   0.413   7.2227  -0.8839  -0.2409
 74H  H10  H  HNH2  0   0.409   8.7443  -0.0802  -0.1660
 74H  H11  H  HCR6  0   0.251  -4.1140  -0.6001  -1.8567
 74H  H12  H  HCR6  0   0.252  -6.5689   0.9956   1.2706
 74H  H13  H  HCR5  0   0.281   5.0537   3.2218   0.5095
 74H  H14  H  HCH2  0   0.269  -4.2763  -1.0513   2.9914
 74H  H15  H  HCH2  0   0.269  -5.9658  -0.7263   2.4058
 74H  H16  H  HCH2  0   0.266  -5.6902  -2.4695   0.6151
 74H  H17  H  HCH2  0   0.264  -4.0031  -2.8194   1.2077
 74H  H18  H  HNH2  0   0.425   4.8761  -1.8872  -0.9378
 74H  H19  H  HNH2  0   0.400   4.0758  -3.3548  -1.4122
 74H  C20  C  CH3   0  -0.525  -3.0556   1.9677   1.5926

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
 74H  C1   C3   aromatic  1.387  0.020  1.387
 74H  C1   C2   aromatic  1.390  0.020  1.390
 74H  C3   C5   aromatic  1.390  0.020  1.390
 74H  C2   C4   aromatic  1.386  0.020  1.386
 74H  C5   C9   aromatic  1.391  0.020  1.391
 74H  C4   C9   aromatic  1.395  0.020  1.395
 74H  C9   C19  single    1.500  0.020  1.500
 74H  C19  C17  single    1.507  0.020  1.507
 74H  C19  C18  single    1.503  0.020  1.503
 74H  C19  C15  single    1.478  0.020  1.478
 74H  C6   C8   aromatic  1.367  0.020  1.367
 74H  C6   C11  aromatic  1.407  0.020  1.407
 74H  C17  C18  single    1.491  0.020  1.491
 74H  O30  C16  double    1.223  0.020  1.223
 74H  C8   N26  aromatic  1.359  0.020  1.359
 74H  C15  N24  aromatic  1.316  0.020  1.316
 74H  C15  N27  aromatic  1.341  0.020  1.341
 74H  N24  C14  aromatic  1.351  0.020  1.351
 74H  C11  C16  single    1.483  0.020  1.483
 74H  C11  N23  aromatic  1.319  0.020  1.319
 74H  C16  N29  single    1.338  0.020  1.338
 74H  N26  N23  aromatic  1.327  0.020  1.327
 74H  N26  C12  single    1.411  0.020  1.411
 74H  N27  C20  single    1.443  0.020  1.443
 74H  N27  N25  aromatic  1.334  0.020  1.334
 74H  N22  C12  aromatic  1.300  0.020  1.300
 74H  N22  C10  aromatic  1.331  0.020  1.331
 74H  C14  C10  single    1.458  0.020  1.458
 74H  C14  N25  aromatic  1.315  0.020  1.315
 74H  C12  C13  aromatic  1.427  0.020  1.427
 74H  C10  C7   aromatic  1.386  0.020  1.386
 74H  C13  N28  single    1.339  0.020  1.339
 74H  C13  N21  aromatic  1.331  0.020  1.331
 74H  C7   N21  aromatic  1.321  0.020  1.321
 74H  C1   H1   single    0.930  0.020  1.080
 74H  C2   H2   single    0.930  0.020  1.080
 74H  C3   H3   single    0.930  0.020  1.080
 74H  C7   H4   single    0.930  0.020  1.080
 74H  C8   H5   single    0.930  0.020  1.080
 74H  C20  H6   single    0.970  0.020  1.090
 74H  C20  H7   single    0.970  0.020  1.090
 74H  C20  H8   single    0.970  0.020  1.090
 74H  N29  H9   single    0.860  0.020  1.020
 74H  N29  H10  single    0.860  0.020  1.020
 74H  C4   H11  single    0.930  0.020  1.080
 74H  C5   H12  single    0.930  0.020  1.080
 74H  C6   H13  single    0.930  0.020  1.080
 74H  C17  H14  single    0.970  0.020  1.090
 74H  C17  H15  single    0.970  0.020  1.090
 74H  C18  H16  single    0.970  0.020  1.090
 74H  C18  H17  single    0.970  0.020  1.090
 74H  N28  H18  single    0.860  0.020  1.020
 74H  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
 74H  H1   C1   C3   120.22  3.000
 74H  H1   C1   C2   120.26  3.000
 74H  C3   C1   C2   119.52  3.000
 74H  H2   C2   C4   119.73  3.000
 74H  H2   C2   C1   120.16  3.000
 74H  C4   C2   C1   120.11  3.000
 74H  H3   C3   C5   119.59  3.000
 74H  H3   C3   C1   120.13  3.000
 74H  C5   C3   C1   120.28  3.000
 74H  H4   C7   N21  117.08  3.000
 74H  H4   C7   C10  121.06  3.000
 74H  N21  C7   C10  121.86  3.000
 74H  H5   C8   C6   131.69  3.000
 74H  H5   C8   N26  121.74  3.000
 74H  C6   C8   N26  106.57  3.000
 74H  C5   C9   C4   118.71  3.000
 74H  C4   C9   C19  118.76  3.000
 74H  C5   C9   C19  122.53  3.000
 74H  N22  C10  C14  118.73  3.000
 74H  C14  C10  C7   122.11  3.000
 74H  N22  C10  C7   119.16  3.000
 74H  C6   C11  N23  111.08  3.000
 74H  N23  C11  C16  122.43  3.000
 74H  C6   C11  C16  126.49  3.000
 74H  N22  C12  N26  115.01  3.000
 74H  N22  C12  C13  121.73  3.000
 74H  N26  C12  C13  123.25  3.000
 74H  N28  C13  N21  117.73  3.000
 74H  N21  C13  C12  117.82  3.000
 74H  N28  C13  C12  124.44  3.000
 74H  N24  C14  N25  114.02  3.000
 74H  N25  C14  C10  123.35  3.000
 74H  N24  C14  C10  122.62  3.000
 74H  N27  C15  N24  109.24  3.000
 74H  N27  C15  C19  123.76  3.000
 74H  N24  C15  C19  126.98  3.000
 74H  O30  C16  N29  124.22  3.000
 74H  N29  C16  C11  115.76  3.000
 74H  O30  C16  C11  120.02  3.000
 74H  C18  C19  C17   59.37  3.000
 74H  C18  C19  C15  116.24  3.000
 74H  C17  C19  C15  117.02  3.000
 74H  C15  C19  C9   114.09  3.000
 74H  C18  C19  C9   118.54  3.000
 74H  C17  C19  C9   120.89  3.000
 74H  N26  N23  C11  105.73  3.000
 74H  N27  N25  C14  103.01  3.000
 74H  N23  N26  C12  122.27  3.000
 74H  C12  N26  C8   125.71  3.000
 74H  N23  N26  C8   112.01  3.000
 74H  H10  N29  H9   117.74  3.000
 74H  H10  N29  C16  120.23  3.000
 74H  H9   N29  C16  121.96  3.000
 74H  H11  C4   C9   119.65  3.000
 74H  H11  C4   C2   119.57  3.000
 74H  C9   C4   C2   120.78  3.000
 74H  H12  C5   C9   120.21  3.000
 74H  H12  C5   C3   119.18  3.000
 74H  C9   C5   C3   120.60  3.000
 74H  H13  C6   C11  128.03  3.000
 74H  H13  C6   C8   127.36  3.000
 74H  C11  C6   C8   104.61  3.000
 74H  H15  C17  H14  114.24  3.000
 74H  H15  C17  C18  118.41  3.000
 74H  H14  C17  C18  118.33  3.000
 74H  H15  C17  C19  117.83  3.000
 74H  H14  C17  C19  117.46  3.000
 74H  C18  C17  C19   60.19  3.000
 74H  H17  C18  H16  114.72  3.000
 74H  H17  C18  C17  118.83  3.000
 74H  H16  C18  C17  118.04  3.000
 74H  H17  C18  C19  117.70  3.000
 74H  H16  C18  C19  116.46  3.000
 74H  C17  C18  C19   60.44  3.000
 74H  C13  N21  C7   119.67  3.000
 74H  C12  N22  C10  119.76  3.000
 74H  C15  N24  C14  103.49  3.000
 74H  N25  N27  C20  120.66  3.000
 74H  N25  N27  C15  110.23  3.000
 74H  C20  N27  C15  129.10  3.000
 74H  H19  N28  H18  119.52  3.000
 74H  H19  N28  C13  118.36  3.000
 74H  H18  N28  C13  120.57  3.000
 74H  H8   C20  H7   109.17  3.000
 74H  H8   C20  H6   108.87  3.000
 74H  H7   C20  H6   109.37  3.000
 74H  H8   C20  N27  109.52  3.000
 74H  H7   C20  N27  110.78  3.000
 74H  H6   C20  N27  109.10  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
 74H  CONST_01  C9   C5   C3   C1      0.00   0.0  0
 74H  CONST_02  C9   C4   C2   C1      0.00   0.0  0
 74H  CONST_03  C5   C3   C1   C2      0.00   0.0  0
 74H  CONST_04  C5   C9   C4   C2      0.00   0.0  0
 74H  CONST_05  C4   C2   C1   C3      0.00   0.0  0
 74H  CONST_06  C4   C9   C5   C3      0.00   0.0  0
 74H  CONST_07  C12  N22  C10  C7      0.00   0.0  0
 74H  CONST_08  N24  C14  C10  C7      0.00   0.0  0
 74H  CONST_09  N25  C14  C10  C7    180.00   0.0  0
 74H  CONST_10  C12  C13  N21  C7      0.00   0.0  0
 74H  CONST_11  N23  C11  C6   C8      0.00   0.0  0
 74H  CONST_12  C11  N23  N26  C8      0.00   0.0  0
 74H  CONST_13  N22  C12  N26  C8      0.00   0.0  0
 74H  CONST_14  C13  C12  N26  C8    180.00   0.0  0
 74H  CONST_15  N26  C12  N22  C10   180.00   0.0  0
 74H  CONST_16  C13  C12  N22  C10     0.00   0.0  0
 74H  CONST_17  C15  N24  C14  C10   180.00   0.0  0
 74H  CONST_18  N27  N25  C14  C10   180.00   0.0  0
 74H  CONST_19  C13  N21  C7   C10     0.00   0.0  0
 74H  CONST_20  N26  C8   C6   C11     0.00   0.0  0
 74H  CONST_21  C12  N26  N23  C11   180.00   0.0  0
 74H  CONST_22  C6   C8   N26  C12   180.00   0.0  0
 74H  CONST_23  C14  C10  N22  C12   180.00   0.0  0
 74H  CONST_24  N23  N26  C12  C13     0.00   0.0  0
 74H  CONST_25  N27  C15  N24  C14     0.00   0.0  0
 74H  CONST_26  N21  C7   C10  C14   180.00   0.0  0
 74H  CONST_27  C15  N27  N25  C14     0.00   0.0  0
 74H  CONST_28  N25  C14  N24  C15     0.00   0.0  0
 74H  CONST_29  C6   C8   N26  N23     0.00   0.0  0
 74H  CONST_30  N22  C12  N26  N23   180.00   0.0  0
 74H  CONST_31  N24  C15  N27  N25     0.00   0.0  0
 74H  CONST_32  N22  C10  C14  N25     0.00   0.0  0
 74H  CONST_33  C6   C11  N23  N26     0.00   0.0  0
 74H  CONST_34  N21  C13  C12  N26   180.00   0.0  0
 74H  CONST_35  N22  C12  C13  N21     0.00   0.0  0
 74H  CONST_36  N22  C10  C7   N21     0.00   0.0  0
 74H  CONST_37  N24  C14  C10  N22   180.00   0.0  0
 74H  CONST_38  N27  N25  C14  N24     0.00   0.0  0
 74H  CONST_39  C19  C9   C4   C2    180.00   0.0  0
 74H  CONST_40  C19  C9   C5   C3    180.00   0.0  0
 74H  CONST_41  C19  C15  N24  C14   180.00   0.0  0
 74H  CONST_42  N25  N27  C15  C19   180.00   0.0  0
 74H  CONST_43  N28  C13  N21  C7    180.00   0.0  0
 74H  CONST_44  C16  C11  C6   C8    180.00   0.0  0
 74H  CONST_45  C20  N27  N25  C14   180.00   0.0  0
 74H  CONST_46  N26  N23  C11  C16   180.00   0.0  0
 74H  CONST_47  C20  N27  C15  C19     0.00   0.0  0
 74H  CONST_48  N24  C15  N27  C20   180.00   0.0  0
 74H  CONST_49  N28  C13  C12  N26     0.00   0.0  0
 74H  CONST_50  N28  C13  C12  N22   180.00   0.0  0
 74H  CONST_51  H12  C5   C3   C1    180.00   0.0  0
 74H  CONST_52  H11  C4   C2   C1    180.00   0.0  0
 74H  CONST_53  H3   C3   C1   C2    180.00   0.0  0
 74H  CONST_54  H2   C2   C1   C3    180.00   0.0  0
 74H  CONST_55  H5   C8   C6   C11   180.00   0.0  0
 74H  CONST_56  H4   C7   N21  C13   180.00   0.0  0
 74H  CONST_57  H13  C6   C11  N23   180.00   0.0  0
 74H  CONST_58  H1   C1   C2   C4    180.00   0.0  0
 74H  CONST_59  H18  N28  C13  C12     0.00   0.0  0
 74H  CONST_60  H19  N28  C13  C12   180.00   0.0  0
 74H  CONST_61  H9   N29  C16  C11     0.00   0.0  0
 74H  CONST_62  H10  N29  C16  C11   180.00   0.0  0
 74H  Var_01    C18  C17  C19  C9    107.03  30.0  1
 74H  Var_02    N24  C15  C19  C9   -109.85  30.0  2
 74H  Var_03    C5   C9   C19  C15  -124.63  30.0  3
 74H  Var_04    O30  C16  C11  N23   176.92  30.0  2
 74H  Var_05    H6   C20  N27  C15   139.26  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
 74H  plan-1  C10  0.020
 74H  plan-1  C14  0.020
 74H  plan-1  C15  0.020
 74H  plan-1  C19  0.020
 74H  plan-1  N25  0.020
 74H  plan-1  N24  0.020
 74H  plan-1  N27  0.020
 74H  plan-1  C20  0.020
 74H  plan-2  C8   0.020
 74H  plan-2  C11  0.020
 74H  plan-2  C12  0.020
 74H  plan-2  C16  0.020
 74H  plan-2  N23  0.020
 74H  plan-2  N26  0.020
 74H  plan-2  C6   0.020
 74H  plan-2  H5   0.020
 74H  plan-2  H13  0.020
 74H  plan-3  C1   0.020
 74H  plan-3  C2   0.020
 74H  plan-3  C3   0.020
 74H  plan-3  C9   0.020
 74H  plan-3  C19  0.020
 74H  plan-3  C4   0.020
 74H  plan-3  C5   0.020
 74H  plan-3  H1   0.020
 74H  plan-3  H2   0.020
 74H  plan-3  H3   0.020
 74H  plan-3  H11  0.020
 74H  plan-3  H12  0.020
 74H  plan-4  C7   0.020
 74H  plan-4  C10  0.020
 74H  plan-4  C12  0.020
 74H  plan-4  C13  0.020
 74H  plan-4  C14  0.020
 74H  plan-4  N26  0.020
 74H  plan-4  N21  0.020
 74H  plan-4  N22  0.020
 74H  plan-4  N28  0.020
 74H  plan-4  H4   0.020
 74H  plan-5  C13  0.020
 74H  plan-5  N28  0.020
 74H  plan-5  H18  0.020
 74H  plan-5  H19  0.020
 74H  plan-6  C11  0.020
 74H  plan-6  C16  0.020
 74H  plan-6  N29  0.020
 74H  plan-6  O30  0.020
 74H  plan-6  H9   0.020
 74H  plan-6  H10  0.020

