# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 23:57:52 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2n[nH]c(N)c2c3cccc(c3)c4cccc(N)c4
#
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
 GGJ  GGJ  4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine  ligand  47  27  .  2021-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GGJ
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
 GGJ  O1   O  O2    0  -0.470  -5.4211  -3.1694  -0.1957
 GGJ  C1   C  CH3   0  -0.437  -4.8933  -4.4207  -0.5887
 GGJ  C2   C  CR6   0   0.372  -4.6100  -2.0954  -0.2130
 GGJ  C3   C  CR16  0  -0.332  -5.1800  -0.8808   0.1762
 GGJ  C4   C  CR16  0  -0.279  -4.4205   0.2722   0.1912
 GGJ  C5   C  CR6   0   0.017  -3.0724   0.2588  -0.1785
 GGJ  C6   C  CR16  0  -0.291  -2.5197  -0.9562  -0.5698
 GGJ  C7   C  CR16  0  -0.370  -3.2691  -2.1253  -0.5884
 GGJ  C8   C  CR5   0   0.257  -2.2887   1.4992  -0.1855
 GGJ  C9   C  CR5   0  -0.203  -0.9126   1.6802   0.1154
 GGJ  C10  C  CR5   0   0.519  -0.7038   3.0411  -0.0792
 GGJ  N11  N  NR15  0  -0.490  -1.8870   3.5546  -0.4510
 GGJ  N12  N  N     0  -0.318  -2.8619   2.6365  -0.5258
 GGJ  C13  C  CR6   0   0.076   0.0779   0.7172   0.6016
 GGJ  C14  C  CR16  0  -0.407   1.3546   0.6696   0.0416
 GGJ  C15  C  CR6   0   0.115   2.3295  -0.2172   0.5008
 GGJ  C16  C  CR16  0  -0.332   1.9990  -1.0856   1.5407
 GGJ  C17  C  CR16  0  -0.221   0.7320  -1.0527   2.1059
 GGJ  C18  C  CR16  0  -0.324  -0.2208  -0.1570   1.6499
 GGJ  C19  C  CR6   0   0.100   3.6748  -0.2399  -0.1133
 GGJ  C20  C  CR16  0  -0.396   4.7952  -0.5015   0.6714
 GGJ  C21  C  CR6   0   0.327   6.0805  -0.5393   0.1217
 GGJ  C22  C  CR16  0  -0.337   6.2264  -0.3011  -1.2499
 GGJ  C23  C  CR16  0  -0.235   5.1130  -0.0380  -2.0306
 GGJ  C24  C  CR16  0  -0.352   3.8400  -0.0047  -1.4797
 GGJ  N25  N  NH2   0  -0.862   7.1808  -0.7482   0.9272
 GGJ  N1   N  NH2   0  -0.851   0.4361   3.7953   0.0195
 GGJ  H1   H  HCH3  0   0.260  -5.7041  -5.1395  -0.5020
 GGJ  H2   H  HCH3  0   0.229  -4.5421  -4.4090  -1.6237
 GGJ  H3   H  HCH3  0   0.229  -4.0714  -4.7394   0.0577
 GGJ  H4   H  HCR6  0   0.261  -6.2220  -0.8506   0.4701
 GGJ  H5   H  HCR6  0   0.248  -4.8794   1.2016   0.5032
 GGJ  H6   H  HCR6  0   0.256  -1.4850  -1.0050  -0.8826
 GGJ  H7   H  HCR6  0   0.278  -2.7920  -3.0428  -0.9049
 GGJ  H8   H  HNR5  0   0.415  -2.0887   4.5159  -0.6745
 GGJ  H9   H  HCR6  0   0.252   1.5940   1.3407  -0.7754
 GGJ  H10  H  HCR6  0   0.251   2.7242  -1.8037   1.9016
 GGJ  H11  H  HCR6  0   0.255   0.4889  -1.7320   2.9130
 GGJ  H12  H  HCR6  0   0.247  -1.2012  -0.1314   2.1084
 GGJ  H13  H  HCR6  0   0.252   4.6795  -0.6609   1.7377
 GGJ  H14  H  HCR6  0   0.255   7.2126  -0.3234  -1.6988
 GGJ  H15  H  HCR6  0   0.252   5.2410   0.1319  -3.0924
 GGJ  H16  H  HCR6  0   0.244   2.9817   0.1755  -2.1138
 GGJ  H17  H  HNH2  0   0.378   7.0036  -1.2564   1.7790
 GGJ  H18  H  HNH2  0   0.378   8.0020  -1.0931   0.4565
 GGJ  H19  H  HNH2  0   0.391   0.2920   4.7624   0.2695
 GGJ  H20  H  HNH2  0   0.391   1.1497   3.3806   0.5995

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
 GGJ  N1   C10  single    1.370  0.020  1.370
 GGJ  C18  C17  aromatic  1.385  0.020  1.385
 GGJ  C18  C13  aromatic  1.397  0.020  1.397
 GGJ  C10  N11  aromatic  1.342  0.020  1.342
 GGJ  C10  C9   aromatic  1.391  0.020  1.391
 GGJ  N11  N12  aromatic  1.341  0.020  1.341
 GGJ  C17  C16  aromatic  1.388  0.020  1.388
 GGJ  C9   C13  single    1.465  0.020  1.465
 GGJ  C9   C8   aromatic  1.420  0.020  1.420
 GGJ  N12  C8   aromatic  1.318  0.020  1.318
 GGJ  C13  C14  aromatic  1.395  0.020  1.395
 GGJ  C8   C5   single    1.467  0.020  1.467
 GGJ  C6   C5   aromatic  1.391  0.020  1.391
 GGJ  C6   C7   aromatic  1.389  0.020  1.389
 GGJ  C16  C15  aromatic  1.395  0.020  1.395
 GGJ  C5   C4   aromatic  1.398  0.020  1.398
 GGJ  C7   C2   aromatic  1.393  0.020  1.393
 GGJ  C14  C15  aromatic  1.396  0.020  1.396
 GGJ  C15  C19  single    1.479  0.020  1.479
 GGJ  C4   C3   aromatic  1.381  0.020  1.381
 GGJ  C2   C3   aromatic  1.397  0.020  1.397
 GGJ  C2   O1   single    1.346  0.020  1.346
 GGJ  C1   O1   single    1.414  0.020  1.414
 GGJ  C19  C24  aromatic  1.396  0.020  1.396
 GGJ  C19  C20  aromatic  1.393  0.020  1.393
 GGJ  C24  C23  aromatic  1.387  0.020  1.387
 GGJ  C20  C21  aromatic  1.398  0.020  1.398
 GGJ  C23  C22  aromatic  1.385  0.020  1.385
 GGJ  C21  C22  aromatic  1.400  0.020  1.400
 GGJ  C21  N25  single    1.380  0.020  1.380
 GGJ  C1   H1   single    0.970  0.020  1.090
 GGJ  C1   H2   single    0.970  0.020  1.090
 GGJ  C1   H3   single    0.970  0.020  1.090
 GGJ  C3   H4   single    0.930  0.020  1.080
 GGJ  C4   H5   single    0.930  0.020  1.080
 GGJ  C6   H6   single    0.930  0.020  1.080
 GGJ  C7   H7   single    0.930  0.020  1.080
 GGJ  N11  H8   single    0.860  0.020  1.020
 GGJ  C14  H9   single    0.930  0.020  1.080
 GGJ  C16  H10  single    0.930  0.020  1.080
 GGJ  C17  H11  single    0.930  0.020  1.080
 GGJ  C18  H12  single    0.930  0.020  1.080
 GGJ  C20  H13  single    0.930  0.020  1.080
 GGJ  C22  H14  single    0.930  0.020  1.080
 GGJ  C23  H15  single    0.930  0.020  1.080
 GGJ  C24  H16  single    0.930  0.020  1.080
 GGJ  N25  H17  single    0.890  0.020  1.040
 GGJ  N25  H18  single    0.890  0.020  1.040
 GGJ  N1   H19  single    0.890  0.020  1.040
 GGJ  N1   H20  single    0.890  0.020  1.040

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
 GGJ  C2   O1   C1   118.53  3.000
 GGJ  H3   C1   H2   108.75  3.000
 GGJ  H3   C1   H1   108.71  3.000
 GGJ  H2   C1   H1   108.80  3.000
 GGJ  H3   C1   O1   111.99  3.000
 GGJ  H2   C1   O1   111.94  3.000
 GGJ  H1   C1   O1   106.54  3.000
 GGJ  C7   C2   C3   119.12  3.000
 GGJ  C3   C2   O1   116.38  3.000
 GGJ  C7   C2   O1   124.51  3.000
 GGJ  H4   C3   C4   120.19  3.000
 GGJ  H4   C3   C2   119.50  3.000
 GGJ  C4   C3   C2   120.30  3.000
 GGJ  H5   C4   C5   119.56  3.000
 GGJ  H5   C4   C3   119.14  3.000
 GGJ  C5   C4   C3   121.31  3.000
 GGJ  C8   C5   C6   121.66  3.000
 GGJ  C6   C5   C4   117.77  3.000
 GGJ  C8   C5   C4   120.55  3.000
 GGJ  H6   C6   C7   118.31  3.000
 GGJ  H6   C6   C5   120.04  3.000
 GGJ  C7   C6   C5   121.65  3.000
 GGJ  H7   C7   C6   118.69  3.000
 GGJ  H7   C7   C2   121.46  3.000
 GGJ  C6   C7   C2   119.85  3.000
 GGJ  N12  C8   C9   111.47  3.000
 GGJ  N12  C8   C5   119.89  3.000
 GGJ  C9   C8   C5   128.63  3.000
 GGJ  C13  C9   C10  126.05  3.000
 GGJ  C13  C9   C8   129.93  3.000
 GGJ  C10  C9   C8   103.92  3.000
 GGJ  N1   C10  N11  122.86  3.000
 GGJ  N11  C10  C9   106.31  3.000
 GGJ  N1   C10  C9   130.80  3.000
 GGJ  H8   N11  N12  119.69  3.000
 GGJ  H8   N11  C10  127.09  3.000
 GGJ  N12  N11  C10  113.22  3.000
 GGJ  N11  N12  C8   105.08  3.000
 GGJ  C18  C13  C14  118.40  3.000
 GGJ  C14  C13  C9   120.54  3.000
 GGJ  C18  C13  C9   121.05  3.000
 GGJ  H9   C14  C15  119.15  3.000
 GGJ  H9   C14  C13  118.92  3.000
 GGJ  C15  C14  C13  121.93  3.000
 GGJ  C19  C15  C16  121.04  3.000
 GGJ  C19  C15  C14  120.57  3.000
 GGJ  C16  C15  C14  118.39  3.000
 GGJ  H10  C16  C17  119.45  3.000
 GGJ  H10  C16  C15  120.19  3.000
 GGJ  C17  C16  C15  120.36  3.000
 GGJ  H11  C17  C18  119.79  3.000
 GGJ  H11  C17  C16  119.59  3.000
 GGJ  C18  C17  C16  120.62  3.000
 GGJ  H12  C18  C17  119.92  3.000
 GGJ  H12  C18  C13  119.78  3.000
 GGJ  C17  C18  C13  120.30  3.000
 GGJ  C24  C19  C20  119.20  3.000
 GGJ  C20  C19  C15  120.05  3.000
 GGJ  C24  C19  C15  120.75  3.000
 GGJ  H13  C20  C21  118.72  3.000
 GGJ  H13  C20  C19  119.73  3.000
 GGJ  C21  C20  C19  121.54  3.000
 GGJ  N25  C21  C22  120.98  3.000
 GGJ  N25  C21  C20  120.51  3.000
 GGJ  C22  C21  C20  118.45  3.000
 GGJ  H14  C22  C23  120.13  3.000
 GGJ  H14  C22  C21  119.81  3.000
 GGJ  C23  C22  C21  120.06  3.000
 GGJ  H15  C23  C24  119.60  3.000
 GGJ  H15  C23  C22  119.17  3.000
 GGJ  C24  C23  C22  121.22  3.000
 GGJ  H16  C24  C23  119.93  3.000
 GGJ  H16  C24  C19  120.51  3.000
 GGJ  C23  C24  C19  119.54  3.000
 GGJ  H18  N25  H17  111.44  3.000
 GGJ  H18  N25  C21  115.42  3.000
 GGJ  H17  N25  C21  115.45  3.000
 GGJ  H20  N1   H19  110.64  3.000
 GGJ  H20  N1   C10  113.80  3.000
 GGJ  H19  N1   C10  115.24  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
 GGJ  CONST_01  C5   C6   C7   C2     0.00   0.0  0
 GGJ  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 GGJ  CONST_03  C8   C5   C4   C3   180.00   0.0  0
 GGJ  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 GGJ  CONST_05  C6   C7   C2   C3     0.00   0.0  0
 GGJ  CONST_08  C7   C6   C5   C4     0.00   0.0  0
 GGJ  CONST_09  C7   C2   C3   C4     0.00   0.0  0
 GGJ  CONST_10  C10  C9   C8   C5   180.00   0.0  0
 GGJ  CONST_11  C13  C9   C8   C5     0.00   0.0  0
 GGJ  CONST_12  N11  N12  C8   C5   180.00   0.0  0
 GGJ  CONST_15  C8   C5   C6   C7   180.00   0.0  0
 GGJ  CONST_16  N11  C10  C9   C8     0.00   0.0  0
 GGJ  CONST_19  C10  N11  N12  C8     0.00   0.0  0
 GGJ  CONST_20  N12  N11  C10  C9     0.00   0.0  0
 GGJ  CONST_21  C17  C18  C13  C9   180.00   0.0  0
 GGJ  CONST_22  C15  C14  C13  C9   180.00   0.0  0
 GGJ  CONST_23  N11  N12  C8   C9     0.00   0.0  0
 GGJ  CONST_26  N12  C8   C9   C10    0.00   0.0  0
 GGJ  CONST_27  C13  C9   C10  N11  180.00   0.0  0
 GGJ  CONST_28  C13  C9   C8   N12  180.00   0.0  0
 GGJ  CONST_29  C16  C17  C18  C13    0.00   0.0  0
 GGJ  CONST_30  C16  C15  C14  C13    0.00   0.0  0
 GGJ  CONST_31  C19  C15  C14  C13  180.00   0.0  0
 GGJ  CONST_32  C17  C18  C13  C14    0.00   0.0  0
 GGJ  CONST_33  C17  C16  C15  C14    0.00   0.0  0
 GGJ  CONST_36  C18  C17  C16  C15    0.00   0.0  0
 GGJ  CONST_37  C18  C13  C14  C15    0.00   0.0  0
 GGJ  CONST_38  C23  C24  C19  C15  180.00   0.0  0
 GGJ  CONST_39  C21  C20  C19  C15  180.00   0.0  0
 GGJ  CONST_42  C19  C15  C16  C17  180.00   0.0  0
 GGJ  CONST_43  C22  C23  C24  C19    0.00   0.0  0
 GGJ  CONST_44  C22  C21  C20  C19    0.00   0.0  0
 GGJ  CONST_45  C23  C24  C19  C20    0.00   0.0  0
 GGJ  CONST_46  C23  C22  C21  C20    0.00   0.0  0
 GGJ  CONST_47  C24  C19  C20  C21    0.00   0.0  0
 GGJ  CONST_48  C24  C23  C22  C21    0.00   0.0  0
 GGJ  CONST_49  C6   C7   C2   O1   180.00   0.0  0
 GGJ  CONST_50  C4   C3   C2   O1   180.00   0.0  0
 GGJ  CONST_51  N1   C10  C9   C8   180.00   0.0  0
 GGJ  CONST_52  N1   C10  N11  N12  180.00   0.0  0
 GGJ  CONST_53  N1   C10  C9   C13    0.00   0.0  0
 GGJ  CONST_54  N25  C21  C20  C19  180.00   0.0  0
 GGJ  CONST_55  N25  C21  C22  C23  180.00   0.0  0
 GGJ  CONST_56  H6   C6   C7   C2   180.00   0.0  0
 GGJ  CONST_57  H5   C4   C3   C2   180.00   0.0  0
 GGJ  CONST_58  H7   C7   C2   C3   180.00   0.0  0
 GGJ  CONST_59  H4   C3   C4   C5   180.00   0.0  0
 GGJ  CONST_60  H8   N11  N12  C8   180.00   0.0  0
 GGJ  CONST_61  H12  C18  C13  C9     0.00   0.0  0
 GGJ  CONST_62  H9   C14  C13  C9     0.00   0.0  0
 GGJ  CONST_63  H11  C17  C18  C13  180.00   0.0  0
 GGJ  CONST_64  H10  C16  C15  C14  180.00   0.0  0
 GGJ  CONST_65  H16  C24  C19  C15    0.00   0.0  0
 GGJ  CONST_66  H13  C20  C19  C15    0.00   0.0  0
 GGJ  CONST_67  H15  C23  C24  C19  180.00   0.0  0
 GGJ  CONST_68  H14  C22  C21  C20  180.00   0.0  0
 GGJ  Var_01    C7   C2   O1   C1    -0.30  30.0  3
 GGJ  Var_02    H1   C1   O1   C2   180.00  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
 GGJ  plan-1  C5   0.020
 GGJ  plan-1  C8   0.020
 GGJ  plan-1  C9   0.020
 GGJ  plan-1  C10  0.020
 GGJ  plan-1  N11  0.020
 GGJ  plan-1  N12  0.020
 GGJ  plan-1  C13  0.020
 GGJ  plan-1  N1   0.020
 GGJ  plan-1  H8   0.020
 GGJ  plan-2  O1   0.020
 GGJ  plan-2  C2   0.020
 GGJ  plan-2  C3   0.020
 GGJ  plan-2  C4   0.020
 GGJ  plan-2  C5   0.020
 GGJ  plan-2  C6   0.020
 GGJ  plan-2  C7   0.020
 GGJ  plan-2  C8   0.020
 GGJ  plan-2  H4   0.020
 GGJ  plan-2  H5   0.020
 GGJ  plan-2  H6   0.020
 GGJ  plan-2  H7   0.020
 GGJ  plan-3  C9   0.020
 GGJ  plan-3  C13  0.020
 GGJ  plan-3  C14  0.020
 GGJ  plan-3  C15  0.020
 GGJ  plan-3  C16  0.020
 GGJ  plan-3  C17  0.020
 GGJ  plan-3  C18  0.020
 GGJ  plan-3  C19  0.020
 GGJ  plan-3  H9   0.020
 GGJ  plan-3  H10  0.020
 GGJ  plan-3  H11  0.020
 GGJ  plan-3  H12  0.020
 GGJ  plan-4  C15  0.020
 GGJ  plan-4  C19  0.020
 GGJ  plan-4  C20  0.020
 GGJ  plan-4  C21  0.020
 GGJ  plan-4  C22  0.020
 GGJ  plan-4  C23  0.020
 GGJ  plan-4  C24  0.020
 GGJ  plan-4  N25  0.020
 GGJ  plan-4  H13  0.020
 GGJ  plan-4  H14  0.020
 GGJ  plan-4  H15  0.020
 GGJ  plan-4  H16  0.020
 GGJ  plan-5  C21  0.020
 GGJ  plan-5  N25  0.020
 GGJ  plan-5  H17  0.020
 GGJ  plan-5  H18  0.020
 GGJ  plan-6  C10  0.020
 GGJ  plan-6  N1   0.020
 GGJ  plan-6  H19  0.020
 GGJ  plan-6  H20  0.020

