# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 19:22:21 2021
#   Inital geometry file: a 124 line input string
#   Ligand name: 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nn(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)c4cnccn4
#
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
 RFG  RFG  3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide  ligand  49  30  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_RFG
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
 RFG  C4   C  C     0   0.526  -2.1679   4.6566  -26.0832
 RFG  C14  C  CH3   0  -0.673  -5.5545   9.5393  -22.4477
 RFG  C5   C  CR6   0   0.498  -3.6709   4.6251  -24.1059
 RFG  C6   C  CR6   0   0.202  -4.9318   5.0712  -22.2430
 RFG  C11  C  CR15  0   0.070  -5.7642   7.8090  -20.0970
 RFG  C7   C  CR16  0  -0.317  -5.4205   3.7700  -22.1922
 RFG  C8   C  CR16  0  -0.148  -4.9824   2.8854  -23.1629
 RFG  C9   C  CR16  0  -0.365  -4.0955   3.2962  -24.1436
 RFG  C10  C  CR5   0   0.429  -5.3477   6.0393  -21.2244
 RFG  C13  C  CH3   0  -0.650  -3.2526   8.5812  -22.0394
 RFG  N1   N  NR5   0  -0.407   0.0378   6.3153  -28.3891
 RFG  N2   N  N     0  -0.321  -0.2012   7.3918  -27.6110
 RFG  C3   C  CR15  0   0.125  -0.6083   5.2161  -27.9674
 RFG  N3   N  NH1   0  -0.754  -2.7946   5.2121  -25.0094
 RFG  C1   C  CR5   0   0.571  -1.0126   6.9576  -26.6863
 RFG  C15  C  CH3   0  -0.427  -1.0854   9.0836  -25.6853
 RFG  C16  C  CR6   0   0.490   0.8709   6.4306  -29.5044
 RFG  C17  C  CR16  0  -0.089   1.8407   5.4362  -31.2756
 RFG  C18  C  CR16  0  -0.108   2.4409   6.6368  -31.6221
 RFG  C19  C  CR16  0  -0.115   1.4678   7.6472  -29.8382
 RFG  C2   C  CR5   0  -0.370  -1.3181   5.5753  -26.8474
 RFG  N4   N  N     0  -0.491  -4.0793   5.4757  -23.1738
 RFG  N5   N  NR5   0  -0.463  -5.2546   7.3962  -21.2772
 RFG  N6   N  N     0  -0.324  -6.1488   6.7934  -19.3764
 RFG  N7   N  N     0  -0.330  -5.8877   5.6804  -20.0864
 RFG  N8   N  N     0  -0.394   1.0552   5.3378  -30.2140
 RFG  N9   N  N     0  -0.342   2.2494   7.7333  -30.8991
 RFG  O1   O  O     0  -0.459  -2.2855   3.4885  -26.4116
 RFG  H1   H  HCH3  0   0.251  -6.6075   9.3067  -22.6054
 RFG  H2   H  HCH3  0   0.235  -5.4659  10.1861  -21.5744
 RFG  H3   H  HCH3  0   0.255  -5.2051  10.1075  -23.3088
 RFG  H4   H  HCR5  0   0.306  -5.8417   8.8441  -19.8068
 RFG  H5   H  HCR6  0   0.273  -6.1178   3.4675  -21.4251
 RFG  H6   H  HCR6  0   0.280  -5.3370   1.8634  -23.1629
 RFG  H7   H  HCR6  0   0.293  -3.7535   2.6119  -24.9009
 RFG  H8   H  HCH1  0   0.279  -4.7852   7.7195  -23.2535
 RFG  H9   H  HCH3  0   0.246  -2.6613   7.6677  -21.9987
 RFG  H10  H  HCH3  0   0.238  -2.8449   9.2117  -22.8296
 RFG  H11  H  HCH3  0   0.233  -3.1373   9.1151  -21.0949
 RFG  H12  H  HCR5  0   0.323  -0.5277   4.2705  -28.4761
 RFG  H13  H  HNH1  0   0.416  -2.6234   6.1896  -24.8129
 RFG  H14  H  HCH3  0   0.257  -1.5996   9.5327  -24.8411
 RFG  H15  H  HCH3  0   0.244  -0.0079   9.1690  -25.5433
 RFG  H16  H  HCH3  0   0.244  -1.3709   9.5999  -26.6019
 RFG  H17  H  HCR6  0   0.287   1.9967   4.5414  -31.8643
 RFG  H18  H  HCR6  0   0.285   3.0803   6.7090  -32.4922
 RFG  H19  H  HCR6  0   0.296   1.3082   8.5391  -29.2478
 RFG  O2   O  O2    0  -0.483  -1.4929   7.7171  -25.7151
 RFG  C12  C  CH1   0  -0.120  -4.7151   8.2776  -22.3240

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
 RFG  C18  C17  aromatic  1.386  0.020  1.386
 RFG  C18  N9   aromatic  1.327  0.020  1.327
 RFG  C17  N8   aromatic  1.324  0.020  1.324
 RFG  N9   C19  aromatic  1.321  0.020  1.321
 RFG  N8   C16  aromatic  1.316  0.020  1.316
 RFG  C19  C16  aromatic  1.396  0.020  1.396
 RFG  C16  N1   single    1.397  0.020  1.397
 RFG  N1   C3   aromatic  1.343  0.020  1.343
 RFG  N1   N2   aromatic  1.350  0.020  1.350
 RFG  C3   C2   aromatic  1.374  0.020  1.374
 RFG  N2   C1   aromatic  1.305  0.020  1.305
 RFG  C2   C1   aromatic  1.425  0.020  1.425
 RFG  C2   C4   single    1.466  0.020  1.466
 RFG  C1   O2   single    1.323  0.020  1.323
 RFG  O1   C4   double    1.219  0.020  1.219
 RFG  C4   N3   single    1.362  0.020  1.362
 RFG  C15  O2   single    1.426  0.020  1.426
 RFG  N3   C5   single    1.389  0.020  1.389
 RFG  C9   C5   aromatic  1.396  0.020  1.396
 RFG  C9   C8   aromatic  1.385  0.020  1.385
 RFG  C5   N4   aromatic  1.326  0.020  1.326
 RFG  C8   C7   aromatic  1.384  0.020  1.384
 RFG  N4   C6   aromatic  1.325  0.020  1.325
 RFG  C14  C12  single    1.520  0.020  1.520
 RFG  C12  C13  single    1.520  0.020  1.520
 RFG  C12  N5   single    1.471  0.020  1.471
 RFG  C7   C6   aromatic  1.391  0.020  1.391
 RFG  C6   C10  single    1.466  0.020  1.466
 RFG  N5   C10  aromatic  1.361  0.020  1.361
 RFG  N5   C11  aromatic  1.350  0.020  1.350
 RFG  C10  N7   aromatic  1.310  0.020  1.310
 RFG  C11  N6   aromatic  1.303  0.020  1.303
 RFG  N7   N6   aromatic  1.346  0.020  1.346
 RFG  C14  H1   single    0.970  0.020  1.090
 RFG  C14  H2   single    0.970  0.020  1.090
 RFG  C14  H3   single    0.970  0.020  1.090
 RFG  C11  H4   single    0.930  0.020  1.080
 RFG  C7   H5   single    0.930  0.020  1.080
 RFG  C8   H6   single    0.930  0.020  1.080
 RFG  C9   H7   single    0.930  0.020  1.080
 RFG  C12  H8   single    0.970  0.020  1.090
 RFG  C13  H9   single    0.970  0.020  1.090
 RFG  C13  H10  single    0.970  0.020  1.090
 RFG  C13  H11  single    0.970  0.020  1.090
 RFG  C3   H12  single    0.930  0.020  1.080
 RFG  N3   H13  single    0.860  0.020  1.020
 RFG  C15  H14  single    0.970  0.020  1.090
 RFG  C15  H15  single    0.970  0.020  1.090
 RFG  C15  H16  single    0.970  0.020  1.090
 RFG  C17  H17  single    0.930  0.020  1.080
 RFG  C18  H18  single    0.930  0.020  1.080
 RFG  C19  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
 RFG  O1   C4   C2   121.06  3.000
 RFG  O1   C4   N3   123.98  3.000
 RFG  C2   C4   N3   114.97  3.000
 RFG  H3   C14  H2   107.32  3.000
 RFG  H3   C14  H1   107.87  3.000
 RFG  H2   C14  H1   108.72  3.000
 RFG  H3   C14  C12  108.67  3.000
 RFG  H2   C14  C12  112.47  3.000
 RFG  H1   C14  C12  111.60  3.000
 RFG  N4   C5   N3   112.36  3.000
 RFG  N4   C5   C9   122.41  3.000
 RFG  N3   C5   C9   125.23  3.000
 RFG  N4   C6   C10  117.97  3.000
 RFG  C10  C6   C7   119.53  3.000
 RFG  N4   C6   C7   122.49  3.000
 RFG  H4   C11  N6   125.33  3.000
 RFG  H4   C11  N5   123.79  3.000
 RFG  N6   C11  N5   110.88  3.000
 RFG  H5   C7   C8   121.56  3.000
 RFG  H5   C7   C6   120.99  3.000
 RFG  C8   C7   C6   117.45  3.000
 RFG  H6   C8   C9   119.36  3.000
 RFG  H6   C8   C7   119.99  3.000
 RFG  C9   C8   C7   120.65  3.000
 RFG  H7   C9   C8   120.88  3.000
 RFG  H7   C9   C5   121.85  3.000
 RFG  C8   C9   C5   117.27  3.000
 RFG  N7   C10  N5   109.58  3.000
 RFG  N7   C10  C6   122.67  3.000
 RFG  N5   C10  C6   127.75  3.000
 RFG  H11  C13  H10  107.75  3.000
 RFG  H11  C13  H9   108.71  3.000
 RFG  H10  C13  H9   108.01  3.000
 RFG  H11  C13  C12  111.18  3.000
 RFG  H10  C13  C12  109.85  3.000
 RFG  H9   C13  C12  111.22  3.000
 RFG  C16  N1   C3   127.25  3.000
 RFG  C3   N1   N2   112.74  3.000
 RFG  C16  N1   N2   120.01  3.000
 RFG  C1   N2   N1   104.68  3.000
 RFG  H12  C3   C2   130.80  3.000
 RFG  H12  C3   N1   122.31  3.000
 RFG  C2   C3   N1   106.90  3.000
 RFG  H13  N3   C5   112.88  3.000
 RFG  H13  N3   C4   118.00  3.000
 RFG  C5   N3   C4   129.12  3.000
 RFG  O2   C1   C2   124.19  3.000
 RFG  O2   C1   N2   123.71  3.000
 RFG  C2   C1   N2   112.09  3.000
 RFG  H16  C15  H15  109.35  3.000
 RFG  H16  C15  H14  109.50  3.000
 RFG  H15  C15  H14  109.54  3.000
 RFG  H16  C15  O2   111.19  3.000
 RFG  H15  C15  O2   111.11  3.000
 RFG  H14  C15  O2   106.09  3.000
 RFG  N8   C16  C19  122.35  3.000
 RFG  C19  C16  N1   121.20  3.000
 RFG  N8   C16  N1   116.45  3.000
 RFG  H17  C17  N8   117.39  3.000
 RFG  H17  C17  C18  121.17  3.000
 RFG  N8   C17  C18  121.44  3.000
 RFG  H18  C18  N9   117.91  3.000
 RFG  H18  C18  C17  120.97  3.000
 RFG  N9   C18  C17  121.12  3.000
 RFG  H19  C19  N9   118.17  3.000
 RFG  H19  C19  C16  121.69  3.000
 RFG  N9   C19  C16  120.14  3.000
 RFG  C1   C2   C3   103.59  3.000
 RFG  C1   C2   C4   132.32  3.000
 RFG  C3   C2   C4   124.09  3.000
 RFG  C6   N4   C5   119.73  3.000
 RFG  C12  N5   C10  130.55  3.000
 RFG  C10  N5   C11  104.18  3.000
 RFG  C12  N5   C11  125.26  3.000
 RFG  N7   N6   C11  107.19  3.000
 RFG  N6   N7   C10  108.17  3.000
 RFG  C17  N8   C16  116.97  3.000
 RFG  C19  N9   C18  117.98  3.000
 RFG  C15  O2   C1   117.49  3.000
 RFG  H8   C12  N5   106.10  3.000
 RFG  H8   C12  C13  108.95  3.000
 RFG  N5   C12  C13  109.83  3.000
 RFG  H8   C12  C14  108.73  3.000
 RFG  N5   C12  C14  110.65  3.000
 RFG  C13  C12  C14  112.37  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
 RFG  CONST_01  C7   C8   C9   C5     0.00   0.0  0
 RFG  CONST_02  C7   C6   N4   C5     0.00   0.0  0
 RFG  CONST_03  C10  C6   N4   C5   180.00   0.0  0
 RFG  CONST_04  C9   C5   N4   C6     0.00   0.0  0
 RFG  CONST_05  C9   C8   C7   C6     0.00   0.0  0
 RFG  CONST_06  C11  N5   C10  C6   180.00   0.0  0
 RFG  CONST_07  N6   N7   C10  C6   180.00   0.0  0
 RFG  CONST_08  N7   C10  N5   C11    0.00   0.0  0
 RFG  CONST_09  C10  N7   N6   C11    0.00   0.0  0
 RFG  CONST_12  N4   C5   C9   C8     0.00   0.0  0
 RFG  CONST_13  N4   C6   C7   C8     0.00   0.0  0
 RFG  CONST_14  C10  C6   C7   C8   180.00   0.0  0
 RFG  CONST_15  N6   C11  N5   C10    0.00   0.0  0
 RFG  CONST_16  C17  N8   C16  N1   180.00   0.0  0
 RFG  CONST_17  N9   C19  C16  N1   180.00   0.0  0
 RFG  CONST_18  C1   C2   C3   N1     0.00   0.0  0
 RFG  CONST_19  C2   C1   N2   N1     0.00   0.0  0
 RFG  CONST_20  N8   C16  N1   N2   180.00   0.0  0
 RFG  CONST_21  C19  C16  N1   N2     0.00   0.0  0
 RFG  CONST_22  C2   C3   N1   N2     0.00   0.0  0
 RFG  CONST_23  C3   C2   C1   N2     0.00   0.0  0
 RFG  CONST_24  N8   C16  N1   C3     0.00   0.0  0
 RFG  CONST_25  C19  C16  N1   C3   180.00   0.0  0
 RFG  CONST_26  C1   N2   N1   C3     0.00   0.0  0
 RFG  CONST_27  C16  N1   N2   C1   180.00   0.0  0
 RFG  CONST_28  C18  C17  N8   C16    0.00   0.0  0
 RFG  CONST_29  C18  N9   C19  C16    0.00   0.0  0
 RFG  CONST_30  C2   C3   N1   C16  180.00   0.0  0
 RFG  CONST_31  C19  N9   C18  C17    0.00   0.0  0
 RFG  CONST_32  C19  C16  N8   C17    0.00   0.0  0
 RFG  CONST_35  N6   N7   C10  N5     0.00   0.0  0
 RFG  CONST_36  N7   N6   C11  N5     0.00   0.0  0
 RFG  CONST_37  N9   C18  C17  N8     0.00   0.0  0
 RFG  CONST_38  N9   C19  C16  N8     0.00   0.0  0
 RFG  CONST_39  N1   C3   C2   C4   180.00   0.0  0
 RFG  CONST_40  N2   C1   C2   C4   180.00   0.0  0
 RFG  CONST_41  N3   C5   N4   C6   180.00   0.0  0
 RFG  CONST_42  C12  N5   C10  C6     0.00   0.0  0
 RFG  CONST_43  N3   C5   C9   C8   180.00   0.0  0
 RFG  CONST_44  N7   C10  N5   C12  180.00   0.0  0
 RFG  CONST_45  N6   C11  N5   C12  180.00   0.0  0
 RFG  CONST_46  O2   C1   N2   N1   180.00   0.0  0
 RFG  CONST_47  O2   C1   C2   C3   180.00   0.0  0
 RFG  CONST_48  H6   C8   C9   C5   180.00   0.0  0
 RFG  CONST_49  H7   C9   C8   C7   180.00   0.0  0
 RFG  CONST_50  H5   C7   C8   C9   180.00   0.0  0
 RFG  CONST_51  H4   C11  N5   C10  180.00   0.0  0
 RFG  CONST_52  H19  C19  C16  N1     0.00   0.0  0
 RFG  CONST_53  H12  C3   N1   N2   180.00   0.0  0
 RFG  CONST_54  H17  C17  N8   C16  180.00   0.0  0
 RFG  CONST_55  H18  C18  N9   C19  180.00   0.0  0
 RFG  CONST_56  C2   C4   N3   C5   180.00   0.0  0
 RFG  CONST_57  C9   C5   N3   C4     0.00   0.0  0
 RFG  CONST_58  N4   C5   N3   C4   180.00   0.0  0
 RFG  CONST_59  H13  N3   C5   C9   180.00   0.0  0
 RFG  CONST_60  O1   C4   N3   C5     0.00   0.0  0
 RFG  Var_01    C10  N5   C12  C14  142.40  30.0  2
 RFG  Var_02    O1   C4   C2   C3     0.35  30.0  2
 RFG  Var_03    C2   C1   O2   C15  179.63  30.0  1
 RFG  Var_04    H14  C15  O2   C1   178.70  30.0  3
 RFG  Var_05    H1   C14  C12  N5   -54.19  30.0  3
 RFG  Var_06    H9   C13  C12  N5    58.91  30.0  3

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
 RFG  plan-1  C4   0.020
 RFG  plan-1  N1   0.020
 RFG  plan-1  N2   0.020
 RFG  plan-1  C3   0.020
 RFG  plan-1  C1   0.020
 RFG  plan-1  C16  0.020
 RFG  plan-1  C2   0.020
 RFG  plan-1  H12  0.020
 RFG  plan-1  O2   0.020
 RFG  plan-2  C6   0.020
 RFG  plan-2  C11  0.020
 RFG  plan-2  C10  0.020
 RFG  plan-2  N5   0.020
 RFG  plan-2  N6   0.020
 RFG  plan-2  N7   0.020
 RFG  plan-2  H4   0.020
 RFG  plan-2  C12  0.020
 RFG  plan-3  C5   0.020
 RFG  plan-3  C6   0.020
 RFG  plan-3  C7   0.020
 RFG  plan-3  C8   0.020
 RFG  plan-3  C9   0.020
 RFG  plan-3  C10  0.020
 RFG  plan-3  N3   0.020
 RFG  plan-3  N4   0.020
 RFG  plan-3  H5   0.020
 RFG  plan-3  H6   0.020
 RFG  plan-3  H7   0.020
 RFG  plan-4  N1   0.020
 RFG  plan-4  C16  0.020
 RFG  plan-4  C17  0.020
 RFG  plan-4  C18  0.020
 RFG  plan-4  C19  0.020
 RFG  plan-4  N8   0.020
 RFG  plan-4  N9   0.020
 RFG  plan-4  H17  0.020
 RFG  plan-4  H18  0.020
 RFG  plan-4  H19  0.020
 RFG  plan-5  C4   0.020
 RFG  plan-5  C5   0.020
 RFG  plan-5  N3   0.020
 RFG  plan-5  C2   0.020
 RFG  plan-5  O1   0.020
 RFG  plan-5  H13  0.020

