# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 06:14:54 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 5-phenyl-1H-indazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n[nH]c2ccc(cc12)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
 5B2  5B2  5-phenyl-1H-indazol-3-amine  ligand  27  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5B2
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
 5B2  C7    C  CR56  0  -0.095   1.7782   0.2868   0.0823
 5B2  C6    C  CR16  0  -0.369   0.4251   0.6245   0.1305
 5B2  C1    C  CR5   0   0.349   3.0085   0.9960   0.2574
 5B2  N1    N  NH2   0  -0.847   3.1417   2.3203   0.6079
 5B2  C5    C  CR6   0   0.064  -0.5223  -0.3594  -0.0940
 5B2  C4    C  CR16  0  -0.315  -0.0929  -1.6834  -0.3629
 5B2  C3    C  CR16  0  -0.284   1.2333  -2.0422  -0.4127
 5B2  C2    C  CR56  0   0.418   2.1773  -1.0336  -0.1840
 5B2  N3    N  NR15  0  -0.568   3.5226  -1.0362  -0.1493
 5B2  N2    N  N     0  -0.286   4.0297   0.1923   0.1059
 5B2  C8    C  CR6   0   0.093  -1.9642  -0.0413  -0.0537
 5B2  C13   C  CR16  0  -0.316  -2.8843  -0.9401   0.4912
 5B2  C12   C  CR16  0  -0.239  -4.2378  -0.6381   0.5327
 5B2  C11   C  CR16  0  -0.270  -4.7012   0.5717   0.0327
 5B2  C10   C  CR16  0  -0.240  -3.7972   1.4749  -0.5114
 5B2  C9    C  CR16  0  -0.314  -2.4446   1.1704  -0.5563
 5B2  H6    H  HCR6  0   0.254   0.1194   1.6377   0.3627
 5B2  HN1   H  HNH2  0   0.383   2.4430   2.9264   0.2055
 5B2  HN1A  H  HNH2  0   0.377   4.0661   2.6931   0.4509
 5B2  H4    H  HCR6  0   0.257  -0.8390  -2.4441  -0.5563
 5B2  H3    H  HCR6  0   0.269   1.5290  -3.0600  -0.6293
 5B2  HN3   H  HNR5  0   0.410   4.1482  -1.8050  -0.3166
 5B2  H13   H  HCR6  0   0.252  -2.5397  -1.8788   0.9073
 5B2  H12   H  HCR6  0   0.256  -4.9310  -1.3486   0.9648
 5B2  H11   H  HCR6  0   0.256  -5.7568   0.8080   0.0648
 5B2  H10   H  HCR6  0   0.256  -4.1465   2.4172  -0.9133
 5B2  H9    H  HCR6  0   0.252  -1.7571   1.8762  -1.0065

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
 5B2  C7   C6    aromatic  1.395  0.020  1.395
 5B2  C7   C1    aromatic  1.431  0.020  1.431
 5B2  C7   C2    aromatic  1.405  0.020  1.405
 5B2  C6   C5    aromatic  1.384  0.020  1.384
 5B2  C1   N1    single    1.376  0.020  1.376
 5B2  C1   N2    aromatic  1.308  0.020  1.308
 5B2  C5   C4    aromatic  1.418  0.020  1.418
 5B2  C5   C8    single    1.477  0.020  1.477
 5B2  C4   C3    aromatic  1.375  0.020  1.375
 5B2  C3   C2    aromatic  1.400  0.020  1.400
 5B2  C2   N3    aromatic  1.346  0.020  1.346
 5B2  N3   N2    aromatic  1.353  0.020  1.353
 5B2  C8   C13   aromatic  1.397  0.020  1.397
 5B2  C8   C9    aromatic  1.397  0.020  1.397
 5B2  C13  C12   aromatic  1.387  0.020  1.387
 5B2  C12  C11   aromatic  1.389  0.020  1.389
 5B2  C11  C10   aromatic  1.389  0.020  1.389
 5B2  C10  C9    aromatic  1.387  0.020  1.387
 5B2  C6   H6    single    0.930  0.020  1.080
 5B2  N1   HN1   single    0.890  0.020  1.040
 5B2  N1   HN1A  single    0.890  0.020  1.040
 5B2  C4   H4    single    0.930  0.020  1.080
 5B2  C3   H3    single    0.930  0.020  1.080
 5B2  N3   HN3   single    0.860  0.020  1.020
 5B2  C13  H13   single    0.930  0.020  1.080
 5B2  C12  H12   single    0.930  0.020  1.080
 5B2  C11  H11   single    0.930  0.020  1.080
 5B2  C10  H10   single    0.930  0.020  1.080
 5B2  C9   H9    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
 5B2  C2    C7   C1   104.17  3.000
 5B2  C2    C7   C6   120.63  3.000
 5B2  C1    C7   C6   135.20  3.000
 5B2  H6    C6   C5   120.42  3.000
 5B2  H6    C6   C7   120.48  3.000
 5B2  C5    C6   C7   119.08  3.000
 5B2  N2    C1   N1   123.03  3.000
 5B2  N2    C1   C7   110.64  3.000
 5B2  N1    C1   C7   126.25  3.000
 5B2  HN1A  N1   HN1  110.52  3.000
 5B2  HN1A  N1   C1   113.86  3.000
 5B2  HN1   N1   C1   114.18  3.000
 5B2  C8    C5   C4   120.13  3.000
 5B2  C8    C5   C6   120.71  3.000
 5B2  C4    C5   C6   119.16  3.000
 5B2  H4    C4   C3   118.35  3.000
 5B2  H4    C4   C5   118.76  3.000
 5B2  C3    C4   C5   122.87  3.000
 5B2  H3    C3   C2   121.74  3.000
 5B2  H3    C3   C4   121.09  3.000
 5B2  C2    C3   C4   117.16  3.000
 5B2  N3    C2   C3   132.59  3.000
 5B2  N3    C2   C7   106.32  3.000
 5B2  C3    C2   C7   121.09  3.000
 5B2  HN3   N3   N2   119.50  3.000
 5B2  HN3   N3   C2   128.27  3.000
 5B2  N2    N3   C2   112.19  3.000
 5B2  N3    N2   C1   106.68  3.000
 5B2  C9    C8   C13  118.16  3.000
 5B2  C9    C8   C5   120.84  3.000
 5B2  C13   C8   C5   121.01  3.000
 5B2  H13   C13  C12  119.17  3.000
 5B2  H13   C13  C8   119.87  3.000
 5B2  C12   C13  C8   120.95  3.000
 5B2  H12   C12  C11  120.11  3.000
 5B2  H12   C12  C13  119.60  3.000
 5B2  C11   C12  C13  120.29  3.000
 5B2  H11   C11  C10  120.30  3.000
 5B2  H11   C11  C12  120.33  3.000
 5B2  C10   C11  C12  119.37  3.000
 5B2  H10   C10  C9   119.59  3.000
 5B2  H10   C10  C11  120.11  3.000
 5B2  C9    C10  C11  120.30  3.000
 5B2  H9    C9   C10  119.29  3.000
 5B2  H9    C9   C8   119.76  3.000
 5B2  C10   C9   C8   120.94  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
 5B2  CONST_01  C4    C5   C6   C7     0.00  0.0  0
 5B2  CONST_02  C8    C5   C6   C7   180.00  0.0  0
 5B2  CONST_03  N3    N2   C1   C7     0.00  0.0  0
 5B2  CONST_04  C4    C3   C2   C7     0.00  0.0  0
 5B2  CONST_05  N2    N3   C2   C7     0.00  0.0  0
 5B2  CONST_06  N2    C1   C7   C6   180.00  0.0  0
 5B2  CONST_07  C3    C2   C7   C6     0.00  0.0  0
 5B2  CONST_08  N3    C2   C7   C6   180.00  0.0  0
 5B2  CONST_09  C3    C4   C5   C6     0.00  0.0  0
 5B2  CONST_12  C5    C6   C7   C1   180.00  0.0  0
 5B2  CONST_13  C3    C2   C7   C1   180.00  0.0  0
 5B2  CONST_14  N3    C2   C7   C1     0.00  0.0  0
 5B2  CONST_15  C2    N3   N2   C1     0.00  0.0  0
 5B2  CONST_16  C2    C7   C6   C5     0.00  0.0  0
 5B2  CONST_17  C2    C3   C4   C5     0.00  0.0  0
 5B2  CONST_18  C12   C13  C8   C5   180.00  0.0  0
 5B2  CONST_19  C10   C9   C8   C5   180.00  0.0  0
 5B2  CONST_22  N3    C2   C3   C4   180.00  0.0  0
 5B2  CONST_23  C8    C5   C4   C3   180.00  0.0  0
 5B2  CONST_24  N2    N3   C2   C3   180.00  0.0  0
 5B2  CONST_25  N2    C1   C7   C2     0.00  0.0  0
 5B2  CONST_26  C11   C12  C13  C8     0.00  0.0  0
 5B2  CONST_27  C11   C10  C9   C8     0.00  0.0  0
 5B2  CONST_28  C10   C9   C8   C13    0.00  0.0  0
 5B2  CONST_29  C10   C11  C12  C13    0.00  0.0  0
 5B2  CONST_30  C9    C8   C13  C12    0.00  0.0  0
 5B2  CONST_31  C9    C10  C11  C12    0.00  0.0  0
 5B2  CONST_32  N1    C1   C7   C6     0.00  0.0  0
 5B2  CONST_33  C2    C7   C1   N1   180.00  0.0  0
 5B2  CONST_34  N3    N2   C1   N1   180.00  0.0  0
 5B2  CONST_35  H3    C3   C2   C7   180.00  0.0  0
 5B2  CONST_36  HN3   N3   C2   C7   180.00  0.0  0
 5B2  CONST_37  H4    C4   C5   C6   180.00  0.0  0
 5B2  CONST_38  H6    C6   C7   C1     0.00  0.0  0
 5B2  CONST_39  H13   C13  C8   C5     0.00  0.0  0
 5B2  CONST_40  H9    C9   C8   C5     0.00  0.0  0
 5B2  CONST_41  H12   C12  C13  C8   180.00  0.0  0
 5B2  CONST_42  H10   C10  C9   C8   180.00  0.0  0
 5B2  CONST_43  H11   C11  C12  C13  180.00  0.0  0
 5B2  CONST_45  HN1A  N1   C1   C7   180.00  0.0  0

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
 5B2  plan-1  C5    0.020
 5B2  plan-1  C8    0.020
 5B2  plan-1  C13   0.020
 5B2  plan-1  C12   0.020
 5B2  plan-1  C11   0.020
 5B2  plan-1  C10   0.020
 5B2  plan-1  C9    0.020
 5B2  plan-1  H13   0.020
 5B2  plan-1  H12   0.020
 5B2  plan-1  H11   0.020
 5B2  plan-1  H10   0.020
 5B2  plan-1  H9    0.020
 5B2  plan-2  C7    0.020
 5B2  plan-2  C6    0.020
 5B2  plan-2  C1    0.020
 5B2  plan-2  N1    0.020
 5B2  plan-2  C5    0.020
 5B2  plan-2  C4    0.020
 5B2  plan-2  C3    0.020
 5B2  plan-2  C2    0.020
 5B2  plan-2  N3    0.020
 5B2  plan-2  N2    0.020
 5B2  plan-2  C8    0.020
 5B2  plan-2  H6    0.020
 5B2  plan-2  H4    0.020
 5B2  plan-2  H3    0.020
 5B2  plan-2  HN3   0.020
 5B2  plan-3  C1    0.020
 5B2  plan-3  N1    0.020
 5B2  plan-3  HN1   0.020
 5B2  plan-3  HN1A  0.020

