# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 10:43:22 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 3-amino-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3
#
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
 4QZ  4QZ  3-amino-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-1-carboxamide  ligand  42  25  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4QZ
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
 4QZ  C1   C   CH1   0  -0.163  -3.5816  -1.1860   0.5934
 4QZ  C2   C   CR6   0   0.140  -4.8813  -0.6762   0.0153
 4QZ  C3   C   CR16  0  -0.321  -5.4435  -1.2841  -1.1020
 4QZ  C7   C   CR16  0  -0.305  -5.5394   0.4083   0.5925
 4QZ  C9   C   CR5   0   0.782   0.9160   0.7413   0.1308
 4QZ  C10  C   CR5   0   0.552   0.1305   2.6887   0.1152
 4QZ  C11  C   CR6   0   0.380   3.0618  -0.4593  -0.0327
 4QZ  C12  C   CR16  0  -0.318   3.9263   0.6332  -0.1065
 4QZ  C13  C   CR16  0  -0.200   5.2913   0.4292  -0.2497
 4QZ  C14  C   CR6   0  -0.061   5.8025  -0.8547  -0.3174
 4QZ  C15  C   CR16  0  -0.200   4.9563  -1.9507  -0.2417
 4QZ  C16  C   CR16  0  -0.359   3.5966  -1.7491  -0.1000
 4QZ  CL   CL  CL    0  -0.136   7.5105  -1.0960  -0.4979
 4QZ  N5   N   NH1   0  -0.809   1.6813  -0.3639   0.1098
 4QZ  N2   N   N     0  -0.557   1.2986   1.9904   0.0482
 4QZ  N4   N   NH2   0  -0.843   0.1305   4.0456   0.1153
 4QZ  N3   N   N     0  -0.362  -0.9484   1.9614   0.2323
 4QZ  N1   N   NR5   0  -0.480  -0.4438   0.6848   0.2482
 4QZ  O    O   O     0  -0.521  -0.7823  -1.5599   0.3502
 4QZ  N    N   NH1   0  -0.665  -2.5654  -0.1505   0.4540
 4QZ  C    C   CH3   0  -0.646  -3.7328  -1.6346   2.0442
 4QZ  C6   C   CR16  0  -0.238  -6.7319   0.8767   0.0596
 4QZ  C5   C   CR16  0  -0.266  -7.2885   0.2600  -1.0541
 4QZ  C4   C   CR16  0  -0.237  -6.6424  -0.8236  -1.6325
 4QZ  H1   H   HCH1  0   0.273  -3.2573  -2.0419  -0.0010
 4QZ  H2   H   HCR6  0   0.255  -4.9424  -2.1276  -1.5619
 4QZ  H3   H   HCR6  0   0.259  -5.1285   0.8980   1.4684
 4QZ  H4   H   HCR6  0   0.296   3.5475   1.6418  -0.0549
 4QZ  H5   H   HCR6  0   0.281   5.9504   1.2848  -0.3075
 4QZ  H6   H   HCR6  0   0.283   5.3472  -2.9578  -0.2947
 4QZ  H7   H   HCR6  0   0.279   2.9414  -2.6099  -0.0437
 4QZ  H8   H   HNH1  0   0.433   1.1623  -1.2312   0.1836
 4QZ  H9   H   HNH2  0   0.393  -0.7430   4.4884  -0.1199
 4QZ  H10  H   HNH2  0   0.394   0.9275   4.4770  -0.3234
 4QZ  H11  H   HNH1  0   0.422  -2.8384   0.8219   0.4877
 4QZ  H12  H   HCH3  0   0.243  -2.7878  -2.0152   2.4310
 4QZ  H13  H   HCH3  0   0.232  -4.0572  -0.8125   2.6828
 4QZ  H14  H   HCH3  0   0.240  -4.4723  -2.4321   2.1169
 4QZ  H15  H   HCR6  0   0.258  -7.2300   1.7214   0.5178
 4QZ  H16  H   HCR6  0   0.258  -8.2213   0.6216  -1.4668
 4QZ  H17  H   HCR6  0   0.258  -7.0687  -1.3116  -2.4995
 4QZ  C8   C   C     0   0.778  -1.2680  -0.4361   0.3576

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
 4QZ  CL   C14  single    1.734  0.020  1.734
 4QZ  C14  C15  aromatic  1.387  0.020  1.387
 4QZ  C14  C13  aromatic  1.384  0.020  1.384
 4QZ  C15  C16  aromatic  1.382  0.020  1.382
 4QZ  C13  C12  aromatic  1.388  0.020  1.388
 4QZ  C16  C11  aromatic  1.398  0.020  1.398
 4QZ  C12  C11  aromatic  1.395  0.020  1.395
 4QZ  C11  N5   single    1.391  0.020  1.391
 4QZ  N5   C9   single    1.345  0.020  1.345
 4QZ  C9   N2   aromatic  1.309  0.020  1.309
 4QZ  C9   N1   aromatic  1.366  0.020  1.366
 4QZ  N2   C10  aromatic  1.363  0.020  1.363
 4QZ  O    C8   double    1.224  0.020  1.224
 4QZ  N1   C8   single    1.396  0.020  1.396
 4QZ  N1   N3   aromatic  1.373  0.020  1.373
 4QZ  C8   N    single    1.332  0.020  1.332
 4QZ  C10  N4   single    1.357  0.020  1.357
 4QZ  C10  N3   aromatic  1.306  0.020  1.306
 4QZ  N    C1   single    1.457  0.020  1.457
 4QZ  C1   C2   single    1.511  0.020  1.511
 4QZ  C1   C    single    1.526  0.020  1.526
 4QZ  C7   C2   aromatic  1.394  0.020  1.394
 4QZ  C7   C6   aromatic  1.388  0.020  1.388
 4QZ  C2   C3   aromatic  1.391  0.020  1.391
 4QZ  C6   C5   aromatic  1.389  0.020  1.389
 4QZ  C3   C4   aromatic  1.390  0.020  1.390
 4QZ  C5   C4   aromatic  1.388  0.020  1.388
 4QZ  C1   H1   single    0.970  0.020  1.090
 4QZ  C3   H2   single    0.930  0.020  1.080
 4QZ  C7   H3   single    0.930  0.020  1.080
 4QZ  C12  H4   single    0.930  0.020  1.080
 4QZ  C13  H5   single    0.930  0.020  1.080
 4QZ  C15  H6   single    0.930  0.020  1.080
 4QZ  C16  H7   single    0.930  0.020  1.080
 4QZ  N5   H8   single    0.860  0.020  1.020
 4QZ  N4   H9   single    0.890  0.020  1.040
 4QZ  N4   H10  single    0.890  0.020  1.040
 4QZ  N    H11  single    0.860  0.020  1.020
 4QZ  C    H12  single    0.970  0.020  1.090
 4QZ  C    H13  single    0.970  0.020  1.090
 4QZ  C    H14  single    0.970  0.020  1.090
 4QZ  C6   H15  single    0.930  0.020  1.080
 4QZ  C5   H16  single    0.930  0.020  1.080
 4QZ  C4   H17  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
 4QZ  H1   C1   C    108.47  3.000
 4QZ  H1   C1   N    107.34  3.000
 4QZ  C    C1   N    111.65  3.000
 4QZ  H1   C1   C2   108.17  3.000
 4QZ  C    C1   C2   112.18  3.000
 4QZ  N    C1   C2   108.87  3.000
 4QZ  C7   C2   C3   118.82  3.000
 4QZ  C3   C2   C1   120.50  3.000
 4QZ  C7   C2   C1   120.68  3.000
 4QZ  H2   C3   C4   119.67  3.000
 4QZ  H2   C3   C2   119.62  3.000
 4QZ  C4   C3   C2   120.70  3.000
 4QZ  H3   C7   C6   118.91  3.000
 4QZ  H3   C7   C2   120.46  3.000
 4QZ  C6   C7   C2   120.62  3.000
 4QZ  N1   C9   N2   109.63  3.000
 4QZ  N1   C9   N5   122.28  3.000
 4QZ  N2   C9   N5   128.10  3.000
 4QZ  N3   C10  N4   123.83  3.000
 4QZ  N3   C10  N2   115.28  3.000
 4QZ  N4   C10  N2   120.83  3.000
 4QZ  N5   C11  C16  116.60  3.000
 4QZ  N5   C11  C12  124.52  3.000
 4QZ  C16  C11  C12  118.88  3.000
 4QZ  H4   C12  C13  119.20  3.000
 4QZ  H4   C12  C11  120.80  3.000
 4QZ  C13  C12  C11  120.00  3.000
 4QZ  H5   C13  C14  120.42  3.000
 4QZ  H5   C13  C12  119.25  3.000
 4QZ  C14  C13  C12  120.33  3.000
 4QZ  CL   C14  C15  119.78  3.000
 4QZ  C15  C14  C13  120.35  3.000
 4QZ  CL   C14  C13  119.87  3.000
 4QZ  H6   C15  C16  119.77  3.000
 4QZ  H6   C15  C14  120.84  3.000
 4QZ  C16  C15  C14  119.39  3.000
 4QZ  H7   C16  C15  118.98  3.000
 4QZ  H7   C16  C11  119.96  3.000
 4QZ  C15  C16  C11  121.06  3.000
 4QZ  H8   N5   C11  117.20  3.000
 4QZ  H8   N5   C9   114.25  3.000
 4QZ  C11  N5   C9   128.53  3.000
 4QZ  C10  N2   C9   103.61  3.000
 4QZ  H10  N4   H9   113.36  3.000
 4QZ  H10  N4   C10  115.37  3.000
 4QZ  H9   N4   C10  116.09  3.000
 4QZ  N1   N3   C10  102.43  3.000
 4QZ  N3   N1   C9   109.05  3.000
 4QZ  N3   N1   C8   122.06  3.000
 4QZ  C9   N1   C8   128.89  3.000
 4QZ  H11  N    C8   118.16  3.000
 4QZ  H11  N    C1   119.48  3.000
 4QZ  C8   N    C1   122.26  3.000
 4QZ  H14  C    H13  108.11  3.000
 4QZ  H14  C    H12  108.01  3.000
 4QZ  H13  C    H12  108.27  3.000
 4QZ  H14  C    C1   110.22  3.000
 4QZ  H13  C    C1   111.39  3.000
 4QZ  H12  C    C1   110.73  3.000
 4QZ  H15  C6   C5   120.09  3.000
 4QZ  H15  C6   C7   119.76  3.000
 4QZ  C5   C6   C7   120.15  3.000
 4QZ  H16  C5   C4   120.21  3.000
 4QZ  H16  C5   C6   120.18  3.000
 4QZ  C4   C5   C6   119.61  3.000
 4QZ  H17  C4   C5   120.16  3.000
 4QZ  H17  C4   C3   119.75  3.000
 4QZ  C5   C4   C3   120.09  3.000
 4QZ  N    C8   O    125.71  3.000
 4QZ  N    C8   N1   114.12  3.000
 4QZ  O    C8   N1   120.16  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
 4QZ  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 4QZ  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 4QZ  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 4QZ  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 4QZ  CONST_05  C4   C3   C2   C7      0.00   0.0  0
 4QZ  CONST_06  C4   C5   C6   C7      0.00   0.0  0
 4QZ  CONST_07  N3   C10  N2   C9      0.00   0.0  0
 4QZ  CONST_08  C10  N3   N1   C9      0.00   0.0  0
 4QZ  CONST_09  N1   C9   N2   C10     0.00   0.0  0
 4QZ  CONST_10  C14  C15  C16  C11     0.00   0.0  0
 4QZ  CONST_11  C14  C13  C12  C11     0.00   0.0  0
 4QZ  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 4QZ  CONST_13  C15  C16  C11  C12     0.00   0.0  0
 4QZ  CONST_14  C16  C15  C14  C13     0.00   0.0  0
 4QZ  CONST_15  C16  C11  C12  C13     0.00   0.0  0
 4QZ  CONST_16  N3   N1   C9   N2      0.00   0.0  0
 4QZ  CONST_17  N1   N3   C10  N2      0.00   0.0  0
 4QZ  CONST_18  C6   C7   C2   C1    180.00   0.0  0
 4QZ  CONST_19  C4   C3   C2   C1    180.00   0.0  0
 4QZ  CONST_20  N2   C9   N1   C8    180.00   0.0  0
 4QZ  CONST_21  C10  N3   N1   C8    180.00   0.0  0
 4QZ  CONST_22  N4   C10  N2   C9    180.00   0.0  0
 4QZ  CONST_23  N5   C9   N2   C10   180.00   0.0  0
 4QZ  CONST_24  CL   C14  C13  C12   180.00   0.0  0
 4QZ  CONST_25  N5   C11  C12  C13   180.00   0.0  0
 4QZ  CONST_26  N5   C11  C16  C15   180.00   0.0  0
 4QZ  CONST_27  CL   C14  C15  C16   180.00   0.0  0
 4QZ  CONST_28  N3   N1   C9   N5    180.00   0.0  0
 4QZ  CONST_29  N1   N3   C10  N4    180.00   0.0  0
 4QZ  CONST_30  H15  C6   C7   C2    180.00   0.0  0
 4QZ  CONST_31  H17  C4   C3   C2    180.00   0.0  0
 4QZ  CONST_32  H3   C7   C2   C3    180.00   0.0  0
 4QZ  CONST_33  H16  C5   C4   C3    180.00   0.0  0
 4QZ  CONST_34  H2   C3   C2   C7    180.00   0.0  0
 4QZ  CONST_35  H6   C15  C16  C11   180.00   0.0  0
 4QZ  CONST_36  H5   C13  C12  C11   180.00   0.0  0
 4QZ  CONST_37  H7   C16  C11  C12   180.00   0.0  0
 4QZ  CONST_38  H4   C12  C13  C14   180.00   0.0  0
 4QZ  CONST_39  O    C8   N1   C9      0.00   0.0  0
 4QZ  CONST_40  O    C8   N1   N3    180.00   0.0  0
 4QZ  CONST_41  N    C8   N1   C9    180.00   0.0  0
 4QZ  CONST_42  N    C8   N1   N3      0.00   0.0  0
 4QZ  CONST_45  N1   C8   N    C1    180.00   0.0  0
 4QZ  CONST_46  H11  N    C8   N1      0.00   0.0  0
 4QZ  CONST_47  O    C8   N    C1      0.00   0.0  0
 4QZ  Var_01    C16  C11  N5   C9   -176.31  30.0  2
 4QZ  Var_02    N2   C9   N5   C11    -1.50  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 4QZ  chir_01  C1  N  C2  C  positiv

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
 4QZ  plan-1  C1   0.020
 4QZ  plan-1  C2   0.020
 4QZ  plan-1  C3   0.020
 4QZ  plan-1  C7   0.020
 4QZ  plan-1  C6   0.020
 4QZ  plan-1  C5   0.020
 4QZ  plan-1  C4   0.020
 4QZ  plan-1  H2   0.020
 4QZ  plan-1  H3   0.020
 4QZ  plan-1  H15  0.020
 4QZ  plan-1  H16  0.020
 4QZ  plan-1  H17  0.020
 4QZ  plan-2  C11  0.020
 4QZ  plan-2  C12  0.020
 4QZ  plan-2  C13  0.020
 4QZ  plan-2  C14  0.020
 4QZ  plan-2  C15  0.020
 4QZ  plan-2  C16  0.020
 4QZ  plan-2  CL   0.020
 4QZ  plan-2  N5   0.020
 4QZ  plan-2  H4   0.020
 4QZ  plan-2  H5   0.020
 4QZ  plan-2  H6   0.020
 4QZ  plan-2  H7   0.020
 4QZ  plan-3  C1   0.020
 4QZ  plan-3  C9   0.020
 4QZ  plan-3  C10  0.020
 4QZ  plan-3  N5   0.020
 4QZ  plan-3  N2   0.020
 4QZ  plan-3  N4   0.020
 4QZ  plan-3  N3   0.020
 4QZ  plan-3  N1   0.020
 4QZ  plan-3  O    0.020
 4QZ  plan-3  N    0.020
 4QZ  plan-3  H11  0.020
 4QZ  plan-3  C8   0.020
 4QZ  plan-4  C10  0.020
 4QZ  plan-4  N4   0.020
 4QZ  plan-4  H9   0.020
 4QZ  plan-4  H10  0.020

