# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 09:47:28 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 3-amino-5-[(4-chloro-3-methylphenyl)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)c(C)c2
#
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
 4R0  4R0  3-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide  ligand  38  21  .  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_4R0
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
 4R0  C1   C   CR6   0   0.192   3.6322  -1.4493   0.1422
 4R0  C2   C   CR16  0  -0.430   2.2499  -1.3564   0.0737
 4R0  C3   C   CR6   0   0.406   1.5835  -0.1283   0.0585
 4R0  C7   C   CR5   0   0.782  -0.6787   0.8458  -0.0126
 4R0  C8   C   CR5   0   0.550  -1.6455   2.7103   0.0028
 4R0  C10  C   CH1   0  -0.090  -5.0130  -1.4850  -0.1310
 4R0  C11  C   CH3   0  -0.647  -5.2609  -1.9764   1.2904
 4R0  C12  C   CH3   0  -0.672  -6.3021  -1.0379  -0.8032
 4R0  O    O   O     0  -0.521  -2.1598  -1.6104  -0.1246
 4R0  N4   N   NH1   0  -0.656  -4.0713  -0.3739  -0.1482
 4R0  N3   N   NR5   0  -0.479  -2.0300   0.6578  -0.0626
 4R0  N2   N   N     0  -0.362  -2.6528   1.8812  -0.0570
 4R0  N5   N   NH2   0  -0.844  -1.7803   4.0584   0.0892
 4R0  N1   N   N     0  -0.558  -0.4145   2.1281   0.0309
 4R0  N    N   NH1   0  -0.812   0.1939  -0.1776  -0.0075
 4R0  C4   C   CR16  0  -0.342   2.3298   1.0470   0.1097
 4R0  C5   C   CR16  0  -0.184   3.7125   0.9704   0.1780
 4R0  C6   C   CR6   0  -0.134   4.3516  -0.2557   0.1945
 4R0  CL   CL  CL    0  -0.136   6.0857  -0.2992   0.2852
 4R0  C    C   CH3   0  -0.722   4.3067  -2.7863   0.1622
 4R0  H3   H   HCR6  0   0.270   1.6715  -2.2729   0.0320
 4R0  H8   H   HCH1  0   0.250  -4.5761  -2.2953  -0.7172
 4R0  H10  H   HCH3  0   0.224  -5.7024  -1.1865   1.9006
 4R0  H9   H   HCH3  0   0.232  -5.9474  -2.8239   1.2849
 4R0  H11  H   HCH3  0   0.237  -4.3356  -2.3008   1.7663
 4R0  H12  H   HCH3  0   0.229  -6.7557  -0.2032  -0.2641
 4R0  H14  H   HCH3  0   0.243  -6.1287  -0.7271  -1.8334
 4R0  H13  H   HCH3  0   0.242  -7.0220  -1.8551  -0.8132
 4R0  H7   H   HNH1  0   0.414  -4.4306   0.5678  -0.0760
 4R0  H15  H   HNH2  0   0.392  -2.6639   4.4347  -0.2142
 4R0  H16  H   HNH2  0   0.393  -0.9888   4.5911  -0.2331
 4R0  H6   H   HNH1  0   0.433  -0.2337  -1.0947  -0.0535
 4R0  H4   H   HCR6  0   0.294   1.8488   2.0119   0.0989
 4R0  H5   H   HCR6  0   0.279   4.2907   1.8837   0.2196
 4R0  H    H   HCH3  0   0.253   4.9977  -2.8974  -0.6745
 4R0  H2   H   HCH3  0   0.253   4.8860  -2.9231   1.0765
 4R0  H1   H   HCH3  0   0.253   3.5758  -3.5905   0.1046
 4R0  C9   C   C     0   0.771  -2.7513  -0.5385  -0.1110

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
 4R0  CL   C6   single    1.737  0.020  1.737
 4R0  C    C1   single    1.498  0.020  1.498
 4R0  C6   C1   aromatic  1.395  0.020  1.395
 4R0  C6   C5   aromatic  1.383  0.020  1.383
 4R0  C1   C2   aromatic  1.387  0.020  1.387
 4R0  C5   C4   aromatic  1.387  0.020  1.387
 4R0  C2   C3   aromatic  1.397  0.020  1.397
 4R0  C4   C3   aromatic  1.393  0.020  1.393
 4R0  C3   N    single    1.392  0.020  1.392
 4R0  N    C7   single    1.345  0.020  1.345
 4R0  C7   N1   aromatic  1.310  0.020  1.310
 4R0  C7   N3   aromatic  1.365  0.020  1.365
 4R0  N1   C8   aromatic  1.362  0.020  1.362
 4R0  O    C9   double    1.224  0.020  1.224
 4R0  N3   C9   single    1.398  0.020  1.398
 4R0  N3   N2   aromatic  1.373  0.020  1.373
 4R0  C9   N4   single    1.331  0.020  1.331
 4R0  C8   N2   aromatic  1.306  0.020  1.306
 4R0  C8   N5   single    1.358  0.020  1.358
 4R0  N4   C10  single    1.457  0.020  1.457
 4R0  C10  C11  single    1.524  0.020  1.524
 4R0  C10  C12  single    1.521  0.020  1.521
 4R0  C2   H3   single    0.930  0.020  1.080
 4R0  C10  H8   single    0.970  0.020  1.090
 4R0  C11  H10  single    0.970  0.020  1.090
 4R0  C11  H9   single    0.970  0.020  1.090
 4R0  C11  H11  single    0.970  0.020  1.090
 4R0  C12  H12  single    0.970  0.020  1.090
 4R0  C12  H14  single    0.970  0.020  1.090
 4R0  C12  H13  single    0.970  0.020  1.090
 4R0  N4   H7   single    0.860  0.020  1.020
 4R0  N5   H15  single    0.890  0.020  1.040
 4R0  N5   H16  single    0.890  0.020  1.040
 4R0  N    H6   single    0.860  0.020  1.020
 4R0  C4   H4   single    0.930  0.020  1.080
 4R0  C5   H5   single    0.930  0.020  1.080
 4R0  C    H    single    0.970  0.020  1.090
 4R0  C    H2   single    0.970  0.020  1.090
 4R0  C    H1   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
 4R0  C    C1   C6   122.09  3.000
 4R0  C6   C1   C2   117.30  3.000
 4R0  C    C1   C2   120.62  3.000
 4R0  H3   C2   C3   119.21  3.000
 4R0  H3   C2   C1   118.47  3.000
 4R0  C3   C2   C1   122.32  3.000
 4R0  C4   C3   N    124.50  3.000
 4R0  N    C3   C2   116.45  3.000
 4R0  C4   C3   C2   119.05  3.000
 4R0  N    C7   N1   127.88  3.000
 4R0  N1   C7   N3   109.61  3.000
 4R0  N    C7   N3   122.51  3.000
 4R0  N1   C8   N5   120.86  3.000
 4R0  N5   C8   N2   123.83  3.000
 4R0  N1   C8   N2   115.25  3.000
 4R0  H8   C10  N4   107.53  3.000
 4R0  H8   C10  C12  108.67  3.000
 4R0  N4   C10  C12  108.57  3.000
 4R0  H8   C10  C11  109.06  3.000
 4R0  C12  C10  C11  111.66  3.000
 4R0  N4   C10  C11  111.23  3.000
 4R0  H11  C11  H9   107.78  3.000
 4R0  H11  C11  H10  108.34  3.000
 4R0  H9   C11  H10  108.09  3.000
 4R0  H11  C11  C10  111.41  3.000
 4R0  H9   C11  C10  110.38  3.000
 4R0  H10  C11  C10  110.72  3.000
 4R0  H13  C12  H14  108.08  3.000
 4R0  H13  C12  H12  107.66  3.000
 4R0  H14  C12  H12  108.34  3.000
 4R0  H13  C12  C10  110.10  3.000
 4R0  H14  C12  C10  111.51  3.000
 4R0  H12  C12  C10  111.01  3.000
 4R0  H7   N4   C10  118.69  3.000
 4R0  H7   N4   C9   117.78  3.000
 4R0  C10  N4   C9   123.13  3.000
 4R0  N2   N3   C9   121.92  3.000
 4R0  N2   N3   C7   109.04  3.000
 4R0  C9   N3   C7   129.04  3.000
 4R0  N3   N2   C8   102.48  3.000
 4R0  H16  N5   H15  113.30  3.000
 4R0  H16  N5   C8   115.27  3.000
 4R0  H15  N5   C8   116.04  3.000
 4R0  C8   N1   C7   103.63  3.000
 4R0  H6   N    C7   114.51  3.000
 4R0  H6   N    C3   117.11  3.000
 4R0  C7   N    C3   128.38  3.000
 4R0  H4   C4   C5   119.66  3.000
 4R0  H4   C4   C3   121.04  3.000
 4R0  C5   C4   C3   119.30  3.000
 4R0  H5   C5   C6   120.08  3.000
 4R0  H5   C5   C4   119.23  3.000
 4R0  C6   C5   C4   120.70  3.000
 4R0  CL   C6   C5   118.96  3.000
 4R0  C5   C6   C1   121.34  3.000
 4R0  CL   C6   C1   119.70  3.000
 4R0  H1   C    H2   107.96  3.000
 4R0  H1   C    H    108.04  3.000
 4R0  H2   C    H    107.08  3.000
 4R0  H1   C    C1   110.89  3.000
 4R0  H2   C    C1   111.24  3.000
 4R0  H    C    C1   111.47  3.000
 4R0  N3   C9   N4   114.01  3.000
 4R0  N4   C9   O    125.96  3.000
 4R0  N3   C9   O    120.02  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
 4R0  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 4R0  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 4R0  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 4R0  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 4R0  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 4R0  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 4R0  CONST_07  N2   C8   N1   C7     0.00   0.0  0
 4R0  CONST_08  C8   N2   N3   C7     0.00   0.0  0
 4R0  CONST_09  N3   C7   N1   C8     0.00   0.0  0
 4R0  CONST_10  N1   C8   N2   N3     0.00   0.0  0
 4R0  CONST_11  N1   C7   N3   N2     0.00   0.0  0
 4R0  CONST_12  N    C3   C2   C1   180.00   0.0  0
 4R0  CONST_13  CL   C6   C1   C2   180.00   0.0  0
 4R0  CONST_14  C    C1   C2   C3   180.00   0.0  0
 4R0  CONST_15  N5   C8   N1   C7   180.00   0.0  0
 4R0  CONST_16  N    C7   N1   C8   180.00   0.0  0
 4R0  CONST_17  C9   N3   N2   C8   180.00   0.0  0
 4R0  CONST_18  N1   C7   N3   C9   180.00   0.0  0
 4R0  CONST_19  N5   C8   N2   N3   180.00   0.0  0
 4R0  CONST_20  N    C7   N3   N2   180.00   0.0  0
 4R0  CONST_21  C5   C4   C3   N    180.00   0.0  0
 4R0  CONST_22  CL   C6   C5   C4   180.00   0.0  0
 4R0  CONST_23  C    C1   C6   C5   180.00   0.0  0
 4R0  CONST_24  H5   C5   C6   C1   180.00   0.0  0
 4R0  CONST_25  H4   C4   C3   C2   180.00   0.0  0
 4R0  CONST_26  H3   C2   C3   C4   180.00   0.0  0
 4R0  CONST_27  O    C9   N3   C7     0.00   0.0  0
 4R0  CONST_28  N2   N3   C9   O    180.00   0.0  0
 4R0  CONST_29  N4   C9   N3   C7   180.00   0.0  0
 4R0  CONST_30  N2   N3   C9   N4     0.00   0.0  0
 4R0  CONST_33  N3   C9   N4   C10  180.00   0.0  0
 4R0  CONST_34  H7   N4   C9   N3     0.00   0.0  0
 4R0  CONST_35  O    C9   N4   C10    0.00   0.0  0
 4R0  Var_01    C7   N    C3   C2   178.78  30.0  2
 4R0  Var_02    N1   C7   N    C3     0.71  30.0  2
 4R0  Var_03    H    C    C1   C2   121.11  30.0  2
 4R0  Var_04    C11  C10  N4   C9    82.45  30.0  3
 4R0  Var_05    H12  C12  C10  C11   61.52  30.0  3
 4R0  Var_06    H10  C11  C10  C12  -59.67  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
 4R0  plan-1  C1   0.020
 4R0  plan-1  C2   0.020
 4R0  plan-1  C3   0.020
 4R0  plan-1  N    0.020
 4R0  plan-1  C4   0.020
 4R0  plan-1  C5   0.020
 4R0  plan-1  C6   0.020
 4R0  plan-1  CL   0.020
 4R0  plan-1  C    0.020
 4R0  plan-1  H3   0.020
 4R0  plan-1  H4   0.020
 4R0  plan-1  H5   0.020
 4R0  plan-2  C7   0.020
 4R0  plan-2  C8   0.020
 4R0  plan-2  C10  0.020
 4R0  plan-2  O    0.020
 4R0  plan-2  N4   0.020
 4R0  plan-2  N3   0.020
 4R0  plan-2  N2   0.020
 4R0  plan-2  N5   0.020
 4R0  plan-2  N1   0.020
 4R0  plan-2  N    0.020
 4R0  plan-2  H7   0.020
 4R0  plan-2  C9   0.020
 4R0  plan-3  C8   0.020
 4R0  plan-3  N5   0.020
 4R0  plan-3  H15  0.020
 4R0  plan-3  H16  0.020

