# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 01:18:58 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 2-[5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1ncc(c1n2cccc2)c3ccccn3
#
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
 8TA  8TA  2-[5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]pyridine  ligand  26  16  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8TA
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
 8TA  N1   N  N     0  -0.415  -1.2920  -0.9744   0.5316
 8TA  N3   N  NR15  0  -0.471   1.7122   1.9880   0.0737
 8TA  C4   C  CR6   0   0.201  -1.4798   0.2781   0.1179
 8TA  C5   C  CR16  0  -0.335  -2.7385   0.7519  -0.2569
 8TA  C6   C  CR5   0  -0.134  -0.3142   1.1584   0.0850
 8TA  C7   C  CR15  0  -0.102  -0.3008   2.5683   0.1599
 8TA  C8   C  CR5   0   0.607   1.0301   0.8315   0.0300
 8TA  C10  C  CR15  0  -0.366   3.1397  -2.0184   0.2827
 8TA  C1   C  CR16  0  -0.159  -3.8237  -0.1042  -0.1883
 8TA  C2   C  CR16  0  -0.324  -3.6253  -1.4090   0.2392
 8TA  C3   C  CR16  0  -0.085  -2.3363  -1.7890   0.5819
 8TA  N2   N  N     0  -0.256   0.9224   3.0519   0.1652
 8TA  N4   N  NR5   0  -0.523   1.6941  -0.3809  -0.0816
 8TA  C9   C  CR15  0  -0.073   2.7452  -0.7823   0.7080
 8TA  C11  C  CR15  0  -0.359   2.2988  -2.3821  -0.8061
 8TA  C12  C  CR15  0  -0.042   1.4195  -1.3563  -1.0040
 8TA  H2   H  HCR6  0   0.267  -2.8647   1.7687  -0.6044
 8TA  H3   H  HCR5  0   0.269  -1.1480   3.2326   0.2387
 8TA  H4   H  HCR5  0   0.249   3.9398  -2.6032   0.7078
 8TA  H5   H  HCR6  0   0.274  -4.8090   0.2421  -0.4712
 8TA  H6   H  HCR6  0   0.270  -4.4419  -2.1140   0.3052
 8TA  H7   H  HCR6  0   0.260  -2.1377  -2.8004   0.9197
 8TA  H8   H  HCR5  0   0.287   3.1085  -0.1620   1.5112
 8TA  H9   H  HCR5  0   0.248   2.3383  -3.2950  -1.3789
 8TA  H10  H  HCR5  0   0.280   0.6281  -1.2326  -1.7236
 8TA  H1   H  HNR5  0   0.431   2.7137   2.1032   0.0217

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
 8TA  N2   N3   aromatic  1.328  0.020  1.328
 8TA  N2   C7   aromatic  1.315  0.020  1.315
 8TA  N3   C8   aromatic  1.343  0.020  1.343
 8TA  C7   C6   aromatic  1.412  0.020  1.412
 8TA  C8   C6   aromatic  1.385  0.020  1.385
 8TA  C8   N4   single    1.387  0.020  1.387
 8TA  C12  N4   aromatic  1.370  0.020  1.370
 8TA  C12  C11  aromatic  1.366  0.020  1.366
 8TA  C6   C4   single    1.461  0.020  1.461
 8TA  N4   C9   aromatic  1.375  0.020  1.375
 8TA  C11  C10  aromatic  1.423  0.020  1.423
 8TA  C9   C10  aromatic  1.366  0.020  1.366
 8TA  C5   C4   aromatic  1.396  0.020  1.396
 8TA  C5   C1   aromatic  1.384  0.020  1.384
 8TA  C4   N1   aromatic  1.332  0.020  1.332
 8TA  C1   C2   aromatic  1.387  0.020  1.387
 8TA  N1   C3   aromatic  1.325  0.020  1.325
 8TA  C2   C3   aromatic  1.387  0.020  1.387
 8TA  N3   H1   single    0.860  0.020  1.020
 8TA  C5   H2   single    0.930  0.020  1.080
 8TA  C7   H3   single    0.930  0.020  1.080
 8TA  C10  H4   single    0.930  0.020  1.080
 8TA  C1   H5   single    0.930  0.020  1.080
 8TA  C2   H6   single    0.930  0.020  1.080
 8TA  C3   H7   single    0.930  0.020  1.080
 8TA  C9   H8   single    0.930  0.020  1.080
 8TA  C11  H9   single    0.930  0.020  1.080
 8TA  C12  H10  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
 8TA  C3   N1   C4   118.59  3.000
 8TA  H1   N3   N2   120.15  3.000
 8TA  H1   N3   C8   126.89  3.000
 8TA  N2   N3   C8   112.95  3.000
 8TA  C6   C4   C5   120.58  3.000
 8TA  C5   C4   N1   121.97  3.000
 8TA  C6   C4   N1   117.45  3.000
 8TA  H2   C5   C1   120.38  3.000
 8TA  H2   C5   C4   120.68  3.000
 8TA  C1   C5   C4   118.93  3.000
 8TA  C8   C6   C7   103.22  3.000
 8TA  C8   C6   C4   129.29  3.000
 8TA  C7   C6   C4   127.45  3.000
 8TA  H3   C7   N2   120.22  3.000
 8TA  H3   C7   C6   127.65  3.000
 8TA  N2   C7   C6   112.10  3.000
 8TA  N4   C8   C6   132.41  3.000
 8TA  N4   C8   N3   120.81  3.000
 8TA  C6   C8   N3   106.76  3.000
 8TA  H4   C10  C11  126.98  3.000
 8TA  H4   C10  C9   125.62  3.000
 8TA  C11  C10  C9   107.40  3.000
 8TA  H5   C1   C2   120.79  3.000
 8TA  H5   C1   C5   120.20  3.000
 8TA  C2   C1   C5   119.01  3.000
 8TA  H6   C2   C3   120.55  3.000
 8TA  H6   C2   C1   121.62  3.000
 8TA  C3   C2   C1   117.83  3.000
 8TA  H7   C3   C2   120.17  3.000
 8TA  H7   C3   N1   116.15  3.000
 8TA  C2   C3   N1   123.67  3.000
 8TA  C7   N2   N3   104.97  3.000
 8TA  C12  N4   C9   109.39  3.000
 8TA  C9   N4   C8   125.11  3.000
 8TA  C12  N4   C8   125.49  3.000
 8TA  H8   C9   N4   121.18  3.000
 8TA  H8   C9   C10  130.97  3.000
 8TA  N4   C9   C10  107.84  3.000
 8TA  H9   C11  C12  125.63  3.000
 8TA  H9   C11  C10  126.95  3.000
 8TA  C12  C11  C10  107.42  3.000
 8TA  H10  C12  C11  131.03  3.000
 8TA  H10  C12  N4   121.02  3.000
 8TA  C11  C12  N4   107.95  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
 8TA  CONST_03  C1   C5   C4   N1     0.00  0.0  0
 8TA  CONST_04  C1   C2   C3   N1     0.00  0.0  0
 8TA  CONST_05  C6   C7   N2   N3     0.00  0.0  0
 8TA  CONST_06  C7   C6   C8   N3     0.00  0.0  0
 8TA  CONST_07  C4   C6   C8   N3   180.00  0.0  0
 8TA  CONST_10  N2   C7   C6   C4   180.00  0.0  0
 8TA  CONST_11  N4   C8   C6   C4     0.00  0.0  0
 8TA  CONST_12  C2   C1   C5   C4     0.00  0.0  0
 8TA  CONST_13  C2   C3   N1   C4     0.00  0.0  0
 8TA  CONST_16  C3   N1   C4   C5     0.00  0.0  0
 8TA  CONST_17  C3   C2   C1   C5     0.00  0.0  0
 8TA  CONST_18  N2   N3   C8   C6     0.00  0.0  0
 8TA  CONST_21  C1   C5   C4   C6   180.00  0.0  0
 8TA  CONST_22  C3   N1   C4   C6   180.00  0.0  0
 8TA  CONST_23  C8   N3   N2   C7     0.00  0.0  0
 8TA  CONST_24  N4   C8   C6   C7   180.00  0.0  0
 8TA  CONST_25  N2   C7   C6   C8     0.00  0.0  0
 8TA  CONST_26  C11  C12  N4   C8   180.00  0.0  0
 8TA  CONST_27  C10  C9   N4   C8   180.00  0.0  0
 8TA  CONST_28  N4   C12  C11  C10    0.00  0.0  0
 8TA  CONST_29  C12  N4   C9   C10    0.00  0.0  0
 8TA  CONST_30  N4   C8   N3   N2   180.00  0.0  0
 8TA  CONST_31  C11  C10  C9   N4     0.00  0.0  0
 8TA  CONST_32  C11  C12  N4   C9     0.00  0.0  0
 8TA  CONST_33  C12  C11  C10  C9     0.00  0.0  0
 8TA  CONST_34  H2   C5   C4   N1   180.00  0.0  0
 8TA  CONST_35  H6   C2   C3   N1   180.00  0.0  0
 8TA  CONST_36  H3   C7   N2   N3   180.00  0.0  0
 8TA  CONST_37  H5   C1   C5   C4   180.00  0.0  0
 8TA  CONST_38  H7   C3   N1   C4   180.00  0.0  0
 8TA  CONST_39  H1   N3   C8   C6   180.00  0.0  0
 8TA  CONST_40  H10  C12  N4   C8     0.00  0.0  0
 8TA  CONST_41  H8   C9   N4   C8     0.00  0.0  0
 8TA  CONST_42  H9   C11  C12  N4   180.00  0.0  0
 8TA  CONST_43  H4   C10  C9   N4   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
 8TA  plan-1  N3   0.020
 8TA  plan-1  C4   0.020
 8TA  plan-1  C6   0.020
 8TA  plan-1  C7   0.020
 8TA  plan-1  C8   0.020
 8TA  plan-1  N2   0.020
 8TA  plan-1  N4   0.020
 8TA  plan-1  H3   0.020
 8TA  plan-1  H1   0.020
 8TA  plan-2  C8   0.020
 8TA  plan-2  C10  0.020
 8TA  plan-2  N4   0.020
 8TA  plan-2  C9   0.020
 8TA  plan-2  C11  0.020
 8TA  plan-2  C12  0.020
 8TA  plan-2  H4   0.020
 8TA  plan-2  H8   0.020
 8TA  plan-2  H9   0.020
 8TA  plan-2  H10  0.020
 8TA  plan-3  N1   0.020
 8TA  plan-3  C4   0.020
 8TA  plan-3  C5   0.020
 8TA  plan-3  C6   0.020
 8TA  plan-3  C1   0.020
 8TA  plan-3  C2   0.020
 8TA  plan-3  C3   0.020
 8TA  plan-3  H2   0.020
 8TA  plan-3  H5   0.020
 8TA  plan-3  H6   0.020
 8TA  plan-3  H7   0.020

