# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:05:20 2021
#   Inital geometry file: a 46 line input string
#   Ligand name: (2-aminopyridin-3-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncccc1CO
#
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
 R8A  R8A  (2-aminopyridin-3-yl)methanol  ligand  17  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R8A
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
 R8A  C4  C  CR16  0  -0.074  27.5290  2.2553  61.4642
 R8A  C5  C  CH2   0  -0.191  27.4268  5.1452  58.3797
 R8A  N1  N  NH2   0  -0.835  29.7025  3.5415  59.0144
 R8A  O   O  OH1   0  -0.665  26.1902  5.8010  58.3050
 R8A  C2  C  CR6   0  -0.082  27.4001  4.1177  59.4735
 R8A  C1  C  CR16  0  -0.193  26.2962  3.8945  60.2700
 R8A  C3  C  CR6   0   0.406  28.5536  3.3441  59.7339
 R8A  N   N  N     0  -0.453  28.6060  2.4407  60.7060
 R8A  C   C  CR16  0  -0.351  26.3480  2.9458  61.2905
 R8A  H1  H  HCR6  0   0.253  27.6210  1.5114  62.2482
 R8A  H2  H  HCH2  0   0.213  27.6735  4.6536  57.4257
 R8A  H3  H  HCH2  0   0.220  28.2487  5.8494  58.5775
 R8A  H4  H  HNH2  0   0.382  30.4007  2.8236  59.1263
 R8A  H5  H  HNH2  0   0.388  29.6190  3.8603  58.0629
 R8A  H6  H  HOH1  0   0.464  26.2396  6.4518  57.5994
 R8A  H7  H  HCR6  0   0.263  25.3894  4.4618  60.1094
 R8A  H8  H  HCR6  0   0.255  25.4951  2.7552  61.9266

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
 R8A  C5  O   single    1.402  0.020  1.402
 R8A  C5  C2  single    1.501  0.020  1.501
 R8A  N1  C3  single    1.370  0.020  1.370
 R8A  C2  C3  aromatic  1.413  0.020  1.413
 R8A  C2  C1  aromatic  1.379  0.020  1.379
 R8A  C3  N   aromatic  1.328  0.020  1.328
 R8A  C1  C   aromatic  1.394  0.020  1.394
 R8A  N   C4  aromatic  1.330  0.020  1.330
 R8A  C   C4  aromatic  1.379  0.020  1.379
 R8A  C4  H1  single    0.930  0.020  1.080
 R8A  C5  H2  single    0.970  0.020  1.090
 R8A  C5  H3  single    0.970  0.020  1.090
 R8A  N1  H4  single    0.890  0.020  1.040
 R8A  N1  H5  single    0.890  0.020  1.040
 R8A  O   H6  single    0.850  0.020  0.980
 R8A  C1  H7  single    0.930  0.020  1.080
 R8A  C   H8  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
 R8A  H1  C4  C   120.47  3.000
 R8A  H1  C4  N   116.04  3.000
 R8A  C   C4  N   123.49  3.000
 R8A  H3  C5  H2  105.91  3.000
 R8A  H3  C5  C2  108.69  3.000
 R8A  H2  C5  C2  109.25  3.000
 R8A  H3  C5  O   111.67  3.000
 R8A  H2  C5  O   111.12  3.000
 R8A  C2  C5  O   110.08  3.000
 R8A  H5  N1  H4  112.82  3.000
 R8A  H5  N1  C3  118.19  3.000
 R8A  H4  N1  C3  114.84  3.000
 R8A  H6  O   C5  108.09  3.000
 R8A  C3  C2  C1  117.28  3.000
 R8A  C1  C2  C5  123.08  3.000
 R8A  C3  C2  C5  119.64  3.000
 R8A  H7  C1  C   119.78  3.000
 R8A  H7  C1  C2  120.02  3.000
 R8A  C   C1  C2  120.19  3.000
 R8A  N   C3  C2  122.64  3.000
 R8A  N   C3  N1  116.70  3.000
 R8A  C2  C3  N1  120.60  3.000
 R8A  C3  N   C4  118.69  3.000
 R8A  H8  C   C1  121.42  3.000
 R8A  H8  C   C4  120.89  3.000
 R8A  C1  C   C4  117.69  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
 R8A  CONST_01  C2  C3  N   C4     0.00   0.0  0
 R8A  CONST_02  C2  C1  C   C4     0.00   0.0  0
 R8A  CONST_03  N   C3  C2  C1     0.00   0.0  0
 R8A  CONST_04  N   C4  C   C1     0.00   0.0  0
 R8A  CONST_05  C   C1  C2  C3     0.00   0.0  0
 R8A  CONST_06  C   C4  N   C3     0.00   0.0  0
 R8A  CONST_07  N1  C3  N   C4   180.00   0.0  0
 R8A  CONST_08  N   C3  C2  C5   180.00   0.0  0
 R8A  CONST_09  C   C1  C2  C5   180.00   0.0  0
 R8A  CONST_10  C1  C2  C3  N1   180.00   0.0  0
 R8A  CONST_11  H7  C1  C   C4   180.00   0.0  0
 R8A  CONST_12  H8  C   C1  C2   180.00   0.0  0
 R8A  CONST_13  H1  C4  C   C1   180.00   0.0  0
 R8A  CONST_14  H4  N1  C3  C2   180.00   0.0  0
 R8A  Var_01    C3  C2  C5  O   -179.38  30.0  2

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
 R8A  plan-1  C4  0.020
 R8A  plan-1  C5  0.020
 R8A  plan-1  N1  0.020
 R8A  plan-1  C2  0.020
 R8A  plan-1  C1  0.020
 R8A  plan-1  C3  0.020
 R8A  plan-1  N   0.020
 R8A  plan-1  C   0.020
 R8A  plan-1  H1  0.020
 R8A  plan-1  H7  0.020
 R8A  plan-1  H8  0.020
 R8A  plan-2  N1  0.020
 R8A  plan-2  C3  0.020
 R8A  plan-2  H4  0.020
 R8A  plan-2  H5  0.020

