# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 20:32:03 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: 2,4,6-trimethylpyridine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)c(C(O)=O)c(C)n1
#
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
 FN7  FN7  '2,4,6-trimethylpyridine-3-carboxylic acid'  ligand  22  12  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FN7
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
 FN7  C02   C  C      0   0.331  34.5168  41.2065  81.1454
 FN7  C03   C  CR6    0  -0.151  35.9253  40.8928  80.6598
 FN7  C04   C  CR6    0   0.193  36.2324  40.8743  79.2981
 FN7  C05   C  CH3    0  -0.725  35.1886  41.1760  78.2601
 FN7  C07   C  CR6    0   0.226  38.4292  40.3223  79.6912
 FN7  C08   C  CH3    0  -0.729  39.7877  40.0201  79.1283
 FN7  C09   C  CR16   0  -0.390  38.2129  40.3266  81.0633
 FN7  C10   C  CR6    0   0.192  36.9489  40.6035  81.5667
 FN7  C11   C  CH3    0  -0.724  36.7112  40.5902  83.0477
 FN7  N06   N  N      0  -0.457  37.4500  40.5869  78.8336
 FN7  O01   O  OC    -1  -0.588  33.9193  40.2746  81.7150
 FN7  O12   O  O      0  -0.587  34.1015  42.3604  80.9328
 FN7  H052  H  HCH3   0   0.235  35.5699  40.9437  77.2678
 FN7  H051  H  HCH3   0   0.235  34.2762  40.6009  78.4214
 FN7  H053  H  HCH3   0   0.242  34.9057  42.2288  78.2795
 FN7  H081  H  HCH3   0   0.241  39.7640  40.0251  78.0404
 FN7  H083  H  HCH3   0   0.243  40.5240  40.7563  79.4559
 FN7  H082  H  HCH3   0   0.242  40.1474  39.0441  79.4582
 FN7  H091  H  HCR6   0   0.241  39.0323  40.1094  81.7393
 FN7  H113  H  HCH3   0   0.248  36.1265  39.7189  83.3428
 FN7  H111  H  HCH3   0   0.239  37.6526  40.5621  83.5946
 FN7  H112  H  HCH3   0   0.240  36.1575  41.4708  83.3745

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
 FN7  C05  C04   single    1.503  0.020  1.503
 FN7  N06  C04   aromatic  1.334  0.020  1.334
 FN7  N06  C07   aromatic  1.328  0.020  1.328
 FN7  C08  C07   single    1.501  0.020  1.501
 FN7  C04  C03   aromatic  1.396  0.020  1.396
 FN7  C07  C09   aromatic  1.389  0.020  1.389
 FN7  C03  C02   single    1.523  0.020  1.523
 FN7  C03  C10   aromatic  1.398  0.020  1.398
 FN7  O12  C02   deloc     1.245  0.020  1.245
 FN7  C09  C10   aromatic  1.388  0.020  1.388
 FN7  C02  O01   deloc     1.245  0.020  1.245
 FN7  C10  C11   single    1.500  0.020  1.500
 FN7  C05  H052  single    0.970  0.020  1.090
 FN7  C05  H051  single    0.970  0.020  1.090
 FN7  C05  H053  single    0.970  0.020  1.090
 FN7  C08  H081  single    0.970  0.020  1.090
 FN7  C08  H083  single    0.970  0.020  1.090
 FN7  C08  H082  single    0.970  0.020  1.090
 FN7  C09  H091  single    0.930  0.020  1.080
 FN7  C11  H113  single    0.970  0.020  1.090
 FN7  C11  H111  single    0.970  0.020  1.090
 FN7  C11  H112  single    0.970  0.020  1.090

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
 FN7  O12   C02  O01   127.74  3.000
 FN7  O01   C02  C03   115.82  3.000
 FN7  O12   C02  C03   116.44  3.000
 FN7  C10   C03  C04   117.97  3.000
 FN7  C10   C03  C02   120.87  3.000
 FN7  C04   C03  C02   121.15  3.000
 FN7  N06   C04  C05   115.89  3.000
 FN7  N06   C04  C03   122.89  3.000
 FN7  C05   C04  C03   121.22  3.000
 FN7  H053  C05  H051  106.83  3.000
 FN7  H053  C05  H052  108.25  3.000
 FN7  H051  C05  H052  108.39  3.000
 FN7  H053  C05  C04   111.21  3.000
 FN7  H051  C05  C04   111.91  3.000
 FN7  H052  C05  C04   110.10  3.000
 FN7  N06   C07  C09   121.49  3.000
 FN7  C09   C07  C08   120.79  3.000
 FN7  N06   C07  C08   117.72  3.000
 FN7  H082  C08  H083  106.87  3.000
 FN7  H082  C08  H081  108.27  3.000
 FN7  H083  C08  H081  108.16  3.000
 FN7  H082  C08  C07   111.41  3.000
 FN7  H083  C08  C07   111.23  3.000
 FN7  H081  C08  C07   110.75  3.000
 FN7  H091  C09  C10   120.13  3.000
 FN7  H091  C09  C07   119.84  3.000
 FN7  C10   C09  C07   120.03  3.000
 FN7  C11   C10  C09   120.03  3.000
 FN7  C11   C10  C03   121.76  3.000
 FN7  C09   C10  C03   118.21  3.000
 FN7  H112  C11  H111  108.02  3.000
 FN7  H112  C11  H113  106.98  3.000
 FN7  H111  C11  H113  107.88  3.000
 FN7  H112  C11  C10   111.66  3.000
 FN7  H111  C11  C10   111.04  3.000
 FN7  H113  C11  C10   111.06  3.000
 FN7  C07   N06  C04   119.40  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
 FN7  CONST_01  C07   N06  C04  C03     0.00   0.0  0
 FN7  CONST_02  C07   C09  C10  C03     0.00   0.0  0
 FN7  CONST_03  C09   C07  N06  C04     0.00   0.0  0
 FN7  CONST_04  C09   C10  C03  C04     0.00   0.0  0
 FN7  CONST_05  N06   C04  C03  C10     0.00   0.0  0
 FN7  CONST_06  N06   C07  C09  C10     0.00   0.0  0
 FN7  CONST_07  N06   C04  C03  C02   180.00   0.0  0
 FN7  CONST_08  C09   C10  C03  C02   180.00   0.0  0
 FN7  CONST_09  C08   C07  N06  C04   180.00   0.0  0
 FN7  CONST_10  C11   C10  C03  C04   180.00   0.0  0
 FN7  CONST_11  C07   N06  C04  C05   180.00   0.0  0
 FN7  CONST_12  C10   C03  C04  C05   180.00   0.0  0
 FN7  CONST_13  C11   C10  C09  C07   180.00   0.0  0
 FN7  CONST_14  C10   C09  C07  C08   180.00   0.0  0
 FN7  CONST_15  H091  C09  C10  C03   180.00   0.0  0
 FN7  Var_01    O12   C02  C03  C04   -66.03  30.0  2
 FN7  Var_02    H052  C05  C04  C03  -170.17  30.0  2
 FN7  Var_03    H113  C11  C10  C03    72.32  30.0  2
 FN7  Var_04    H081  C08  C07  C09   177.93  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
 FN7  plan-1  C02   0.020
 FN7  plan-1  C03   0.020
 FN7  plan-1  C04   0.020
 FN7  plan-1  C05   0.020
 FN7  plan-1  C07   0.020
 FN7  plan-1  C08   0.020
 FN7  plan-1  C09   0.020
 FN7  plan-1  C10   0.020
 FN7  plan-1  C11   0.020
 FN7  plan-1  N06   0.020
 FN7  plan-1  H091  0.020
 FN7  plan-2  C02   0.020
 FN7  plan-2  C03   0.020
 FN7  plan-2  O01   0.020
 FN7  plan-2  O12   0.020

