# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 10:36:58 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2
#
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
 4QX  4QX  3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide  ligand  35  20  .  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_4QX
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
 4QX  C1   C   CH1   0  -0.092  -4.9407   1.3288  -0.1545
 4QX  C2   C   CH3   0  -0.647  -5.2095   1.8194   1.2634
 4QX  C3   C   C     0   0.772  -2.6216   0.5363  -0.1518
 4QX  C7   C   CR16  0  -0.319   2.5615  -0.6669   0.0737
 4QX  C8   C   CR16  0  -0.200   3.9380  -0.4998   0.1249
 4QX  C9   C   CR6   0  -0.061   4.4901   0.7680   0.0790
 4QX  C10  C   CR16  0  -0.201   3.6734   1.8846  -0.0186
 4QX  C11  C   CR16  0  -0.360   2.3023   1.7198  -0.0693
 4QX  CL   CL  CL    0  -0.136   6.2121   0.9636   0.1449
 4QX  C6   C   CR6   0   0.380   1.7265   0.4466  -0.0234
 4QX  C4   C   CR5   0   0.782  -0.4567  -0.6963  -0.0462
 4QX  N2   N   N     0  -0.558  -0.1007  -1.9542   0.0267
 4QX  C5   C   CR5   0   0.550  -1.2874  -2.6234   0.0251
 4QX  N4   N   NH2   0  -0.844  -1.3246  -3.9748   0.1455
 4QX  N3   N   N     0  -0.361  -2.3521  -1.8700  -0.0456
 4QX  N1   N   NR5   0  -0.478  -1.8185  -0.6059  -0.0879
 4QX  O    O   O     0  -0.522  -2.1049   1.6454  -0.1981
 4QX  N    N   NH1   0  -0.655  -3.9276   0.2819  -0.1667
 4QX  C    C   CH3   0  -0.670  -6.2025   0.7888  -0.8098
 4QX  H3   H   HCH1  0   0.251  -4.5619   2.1591  -0.7533
 4QX  H6   H   HCH3  0   0.232  -5.9420   2.6271   1.2531
 4QX  H5   H   HCH3  0   0.224  -5.6044   1.0118   1.8825
 4QX  H4   H   HCH3  0   0.237  -4.3017   2.1984   1.7324
 4QX  H11  H   HCR6  0   0.297   2.1506  -1.6635   0.1099
 4QX  H12  H   HCR6  0   0.281   4.5738  -1.3714   0.2016
 4QX  H13  H   HCR6  0   0.283   4.0964   2.8793  -0.0556
 4QX  H14  H   HCR6  0   0.279   1.6703   2.5963  -0.1459
 4QX  H10  H   HNH1  0   0.433  -0.1606   1.2678  -0.1482
 4QX  H8   H   HNH2  0   0.393  -0.5000  -4.4582  -0.1712
 4QX  H9   H   HNH2  0   0.392  -2.1817  -4.4205  -0.1394
 4QX  H7   H   HNH1  0   0.413  -4.2234  -0.6788  -0.0631
 4QX  H1   H   HCH3  0   0.242  -6.9756   1.5560  -0.8261
 4QX  H    H   HCH3  0   0.243  -6.0165   0.4746  -1.8368
 4QX  H2   H   HCH3  0   0.228  -6.5945  -0.0660  -0.2543
 4QX  N5   N   NH1   0  -0.809   0.3378   0.3885  -0.0776

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
 4QX  CL   C9   single    1.734  0.020  1.734
 4QX  C9   C10  aromatic  1.387  0.020  1.387
 4QX  C9   C8   aromatic  1.384  0.020  1.384
 4QX  C10  C11  aromatic  1.382  0.020  1.382
 4QX  C8   C7   aromatic  1.388  0.020  1.388
 4QX  C11  C6   aromatic  1.398  0.020  1.398
 4QX  C7   C6   aromatic  1.395  0.020  1.395
 4QX  C6   N5   single    1.391  0.020  1.391
 4QX  N5   C4   single    1.345  0.020  1.345
 4QX  C4   N2   aromatic  1.309  0.020  1.309
 4QX  C4   N1   aromatic  1.365  0.020  1.365
 4QX  N2   C5   aromatic  1.362  0.020  1.362
 4QX  O    C3   double    1.224  0.020  1.224
 4QX  N1   C3   single    1.398  0.020  1.398
 4QX  N1   N3   aromatic  1.373  0.020  1.373
 4QX  C3   N    single    1.331  0.020  1.331
 4QX  C5   N4   single    1.357  0.020  1.357
 4QX  C5   N3   aromatic  1.306  0.020  1.306
 4QX  N    C1   single    1.457  0.020  1.457
 4QX  C1   C    single    1.521  0.020  1.521
 4QX  C1   C2   single    1.524  0.020  1.524
 4QX  C1   H3   single    0.970  0.020  1.090
 4QX  C2   H6   single    0.970  0.020  1.090
 4QX  C2   H5   single    0.970  0.020  1.090
 4QX  C2   H4   single    0.970  0.020  1.090
 4QX  C7   H11  single    0.930  0.020  1.080
 4QX  C8   H12  single    0.930  0.020  1.080
 4QX  C10  H13  single    0.930  0.020  1.080
 4QX  C11  H14  single    0.930  0.020  1.080
 4QX  N5   H10  single    0.860  0.020  1.020
 4QX  N4   H8   single    0.890  0.020  1.040
 4QX  N4   H9   single    0.890  0.020  1.040
 4QX  N    H7   single    0.860  0.020  1.020
 4QX  C    H1   single    0.970  0.020  1.090
 4QX  C    H    single    0.970  0.020  1.090
 4QX  C    H2   single    0.970  0.020  1.090

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
 4QX  H3   C1   C    108.76  3.000
 4QX  H3   C1   N    107.51  3.000
 4QX  C    C1   N    108.55  3.000
 4QX  H3   C1   C2   109.06  3.000
 4QX  C    C1   C2   111.64  3.000
 4QX  N    C1   C2   111.21  3.000
 4QX  H4   C2   H5   108.33  3.000
 4QX  H4   C2   H6   107.82  3.000
 4QX  H5   C2   H6   108.08  3.000
 4QX  H4   C2   C1   111.43  3.000
 4QX  H5   C2   C1   110.69  3.000
 4QX  H6   C2   C1   110.37  3.000
 4QX  N    C3   O    125.94  3.000
 4QX  N    C3   N1   114.09  3.000
 4QX  O    C3   N1   119.96  3.000
 4QX  H11  C7   C6   120.78  3.000
 4QX  H11  C7   C8   119.21  3.000
 4QX  C6   C7   C8   120.01  3.000
 4QX  H12  C8   C9   120.42  3.000
 4QX  H12  C8   C7   119.25  3.000
 4QX  C9   C8   C7   120.33  3.000
 4QX  CL   C9   C10  119.78  3.000
 4QX  C10  C9   C8   120.34  3.000
 4QX  CL   C9   C8   119.88  3.000
 4QX  H13  C10  C11  119.77  3.000
 4QX  H13  C10  C9   120.83  3.000
 4QX  C11  C10  C9   119.40  3.000
 4QX  H14  C11  C6   119.93  3.000
 4QX  H14  C11  C10  119.01  3.000
 4QX  C6   C11  C10  121.07  3.000
 4QX  N5   C6   C11  116.61  3.000
 4QX  N5   C6   C7   124.53  3.000
 4QX  C11  C6   C7   118.86  3.000
 4QX  N1   C4   N2   109.66  3.000
 4QX  N1   C4   N5   122.35  3.000
 4QX  N2   C4   N5   127.99  3.000
 4QX  C5   N2   C4   103.59  3.000
 4QX  N3   C5   N4   123.83  3.000
 4QX  N3   C5   N2   115.26  3.000
 4QX  N4   C5   N2   120.85  3.000
 4QX  H9   N4   H8   113.29  3.000
 4QX  H9   N4   C5   116.03  3.000
 4QX  H8   N4   C5   115.32  3.000
 4QX  N1   N3   C5   102.47  3.000
 4QX  N3   N1   C4   109.01  3.000
 4QX  N3   N1   C3   122.04  3.000
 4QX  C4   N1   C3   128.94  3.000
 4QX  H7   N    C3   117.90  3.000
 4QX  H7   N    C1   118.60  3.000
 4QX  C3   N    C1   123.03  3.000
 4QX  H2   C    H    108.35  3.000
 4QX  H2   C    H1   107.71  3.000
 4QX  H    C    H1   108.07  3.000
 4QX  H2   C    C1   110.88  3.000
 4QX  H    C    C1   111.51  3.000
 4QX  H1   C    C1   110.19  3.000
 4QX  H10  N5   C4   114.27  3.000
 4QX  H10  N5   C6   117.23  3.000
 4QX  C4   N5   C6   128.50  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
 4QX  CONST_01  C10  C9   C8   C7     0.00   0.0  0
 4QX  CONST_02  C10  C11  C6   C7     0.00   0.0  0
 4QX  CONST_03  C11  C10  C9   C8     0.00   0.0  0
 4QX  CONST_04  C11  C6   C7   C8     0.00   0.0  0
 4QX  CONST_05  C6   C11  C10  C9     0.00   0.0  0
 4QX  CONST_06  C6   C7   C8   C9     0.00   0.0  0
 4QX  CONST_07  N3   C5   N2   C4     0.00   0.0  0
 4QX  CONST_08  C5   N3   N1   C4     0.00   0.0  0
 4QX  CONST_09  N3   N1   C4   N2     0.00   0.0  0
 4QX  CONST_10  N1   N3   C5   N2     0.00   0.0  0
 4QX  CONST_11  N1   C4   N2   C5     0.00   0.0  0
 4QX  CONST_12  N2   C4   N1   C3   180.00   0.0  0
 4QX  CONST_13  C5   N3   N1   C3   180.00   0.0  0
 4QX  CONST_14  CL   C9   C8   C7   180.00   0.0  0
 4QX  CONST_15  N5   C6   C7   C8   180.00   0.0  0
 4QX  CONST_16  N5   C6   C11  C10  180.00   0.0  0
 4QX  CONST_17  CL   C9   C10  C11  180.00   0.0  0
 4QX  CONST_18  C5   N2   C4   N5   180.00   0.0  0
 4QX  CONST_19  N3   N1   C4   N5   180.00   0.0  0
 4QX  CONST_20  N4   C5   N2   C4   180.00   0.0  0
 4QX  CONST_21  N1   N3   C5   N4   180.00   0.0  0
 4QX  CONST_22  H14  C11  C6   C7   180.00   0.0  0
 4QX  CONST_23  H13  C10  C9   C8   180.00   0.0  0
 4QX  CONST_24  H11  C7   C8   C9   180.00   0.0  0
 4QX  CONST_25  H12  C8   C9   C10  180.00   0.0  0
 4QX  CONST_26  O    C3   N1   C4     0.00   0.0  0
 4QX  CONST_27  O    C3   N1   N3   180.00   0.0  0
 4QX  CONST_28  N    C3   N1   C4   180.00   0.0  0
 4QX  CONST_29  N    C3   N1   N3     0.00   0.0  0
 4QX  CONST_32  N1   C3   N    C1   180.00   0.0  0
 4QX  CONST_33  H7   N    C3   N1     0.00   0.0  0
 4QX  CONST_34  O    C3   N    C1     0.00   0.0  0
 4QX  Var_01    C4   N5   C6   C7     0.18  30.0  2
 4QX  Var_02    N2   C4   N5   C6    -0.91  30.0  2
 4QX  Var_03    C3   N    C1   C2   -82.94  30.0  2
 4QX  Var_04    H1   C    C1   C2    57.77  30.0  3
 4QX  Var_05    H6   C2   C1   N    177.92  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
 4QX  plan-1  C7   0.020
 4QX  plan-1  C8   0.020
 4QX  plan-1  C9   0.020
 4QX  plan-1  C10  0.020
 4QX  plan-1  C11  0.020
 4QX  plan-1  CL   0.020
 4QX  plan-1  C6   0.020
 4QX  plan-1  H11  0.020
 4QX  plan-1  H12  0.020
 4QX  plan-1  H13  0.020
 4QX  plan-1  H14  0.020
 4QX  plan-1  N5   0.020
 4QX  plan-2  C1   0.020
 4QX  plan-2  C3   0.020
 4QX  plan-2  C4   0.020
 4QX  plan-2  N2   0.020
 4QX  plan-2  C5   0.020
 4QX  plan-2  N4   0.020
 4QX  plan-2  N3   0.020
 4QX  plan-2  N1   0.020
 4QX  plan-2  O    0.020
 4QX  plan-2  N    0.020
 4QX  plan-2  H7   0.020
 4QX  plan-2  N5   0.020
 4QX  plan-3  C5   0.020
 4QX  plan-3  N4   0.020
 4QX  plan-3  H8   0.020
 4QX  plan-3  H9   0.020

