# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 05:11:48 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 3-methoxypyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccnc1
#
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
 282  282  '3-methoxypyridine        '  ligand  15  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_282
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
 282  C1   C  CH3   0  -0.439  -2.7419   0.3759  -0.0162
 282  O2   O  O2    0  -0.465  -1.7515  -0.6361  -0.0196
 282  C3   C  CR6   0   0.316  -0.4596  -0.2719  -0.0131
 282  C4   C  CR16  0  -0.250   0.4898  -1.2933  -0.0234
 282  C5   C  CR16  0  -0.307   1.8288  -0.9571  -0.0174
 282  C6   C  CR16  0  -0.092   2.1854   0.3864  -0.0016
 282  N7   N  N     0  -0.386   1.2888   1.3596   0.0087
 282  C8   C  CR16  0  -0.191  -0.0030   1.0459   0.0032
 282  H11  H  HCH3  0   0.232  -2.6725   1.0177  -0.8978
 282  H12  H  HCH3  0   0.262  -3.7015  -0.1342  -0.0302
 282  H13  H  HCH3  0   0.232  -2.6877   0.9972   0.8812
 282  H4   H  HCR6  0   0.280   0.1731  -2.3289  -0.0356
 282  H5   H  HCR6  0   0.273   2.5901  -1.7250  -0.0254
 282  H6   H  HCR6  0   0.260   3.2290   0.6792   0.0033
 282  H8   H  HCR6  0   0.275  -0.6931   1.8813   0.0120

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
 282  C1  O2   single    1.416  0.020  1.416
 282  O2  C3   single    1.342  0.020  1.342
 282  C3  C4   aromatic  1.395  0.020  1.395
 282  C3  C8   aromatic  1.395  0.020  1.395
 282  C4  C5   aromatic  1.381  0.020  1.381
 282  C5  C6   aromatic  1.390  0.020  1.390
 282  C6  N7   aromatic  1.323  0.020  1.323
 282  N7  C8   aromatic  1.329  0.020  1.329
 282  C1  H11  single    0.970  0.020  1.090
 282  C1  H12  single    0.970  0.020  1.090
 282  C1  H13  single    0.970  0.020  1.090
 282  C4  H4   single    0.930  0.020  1.080
 282  C5  H5   single    0.930  0.020  1.080
 282  C6  H6   single    0.930  0.020  1.080
 282  C8  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
 282  H13  C1  H12  108.73  3.000
 282  H13  C1  H11  108.99  3.000
 282  H12  C1  H11  108.75  3.000
 282  H13  C1  O2   111.94  3.000
 282  H12  C1  O2   106.39  3.000
 282  H11  C1  O2   111.93  3.000
 282  C3   O2  C1   118.63  3.000
 282  C8   C3  C4   117.99  3.000
 282  C8   C3  O2   124.86  3.000
 282  C4   C3  O2   117.16  3.000
 282  H4   C4  C5   121.10  3.000
 282  H4   C4  C3   120.10  3.000
 282  C5   C4  C3   118.81  3.000
 282  H5   C5  C6   120.38  3.000
 282  H5   C5  C4   120.65  3.000
 282  C6   C5  C4   118.96  3.000
 282  H6   C6  N7   116.98  3.000
 282  H6   C6  C5   120.54  3.000
 282  N7   C6  C5   122.48  3.000
 282  C8   N7  C6   119.00  3.000
 282  H8   C8  N7   115.91  3.000
 282  H8   C8  C3   121.34  3.000
 282  N7   C8  C3   122.76  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
 282  CONST_01  C6   C5  C4  C3     0.00   0.0  0
 282  CONST_02  C6   N7  C8  C3     0.00   0.0  0
 282  CONST_03  N7   C8  C3  C4     0.00   0.0  0
 282  CONST_04  N7   C6  C5  C4     0.00   0.0  0
 282  CONST_05  C8   C3  C4  C5     0.00   0.0  0
 282  CONST_06  C8   N7  C6  C5     0.00   0.0  0
 282  CONST_07  C5   C4  C3  O2   180.00   0.0  0
 282  CONST_08  N7   C8  C3  O2   180.00   0.0  0
 282  CONST_09  H5   C5  C4  C3   180.00   0.0  0
 282  CONST_10  H8   C8  C3  C4   180.00   0.0  0
 282  CONST_11  H6   C6  C5  C4   180.00   0.0  0
 282  CONST_12  H4   C4  C5  C6   180.00   0.0  0
 282  Var_01    C4   C3  O2  C1  -179.69  30.0  2
 282  Var_02    H11  C1  O2  C3    60.93  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
 282  plan-1  O2  0.020
 282  plan-1  C3  0.020
 282  plan-1  C4  0.020
 282  plan-1  C5  0.020
 282  plan-1  C6  0.020
 282  plan-1  N7  0.020
 282  plan-1  C8  0.020
 282  plan-1  H4  0.020
 282  plan-1  H5  0.020
 282  plan-1  H6  0.020
 282  plan-1  H8  0.020

