# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 13:05:14 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: ethyl 4-chloranyl-1-methyl-6-oxidanylidene-pyridine-3-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)C1=CN(C)C(=O)C=C1Cl
#
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
 7MX  7MX  'ethyl 4-chloranyl-1-methyl-6-oxidanylidene-pyridine-3-carboxylate'  ligand  24  14  .  2022-07-23  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_7MX
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
 7MX  C01  C   CH3   0  -0.694  -4.5809   0.1410   0.0358
 7MX  C02  C   CH2   0  -0.173  -3.5447  -0.9580   0.0382
 7MX  O03  O   O2    0  -0.404  -2.2419  -0.3482   0.0584
 7MX  C04  C   C     0   0.622  -1.1922  -1.1354   0.0963
 7MX  O05  O   O     0  -0.620  -1.2602  -2.3408   0.1586
 7MX  C06  C   CR6   0  -0.235   0.0997  -0.4164   0.0467
 7MX  C07  C   CR16  0   0.100   1.2150  -1.2124   0.0423
 7MX  N08  N   NR6   0  -0.431   2.4728  -0.7595  -0.0233
 7MX  C09  C   CH3   0  -0.532   3.5904  -1.6969  -0.0104
 7MX  C10  C   CR6   0   0.566   2.7661   0.6097  -0.0951
 7MX  O11  O   O     0  -0.517   3.9303   0.9902  -0.1543
 7MX  C12  C   CR16  0  -0.382   1.5995   1.4559  -0.0653
 7MX  C13  C   CR6   0   0.096   0.3357   0.9838  -0.0188
 7MX  CL   CL  CL    0  -0.120  -0.9361   2.1495   0.0471
 7MX  H1   H   HCH3  0   0.274  -5.5863  -0.3085   0.0285
 7MX  H2   H   HCH3  0   0.239  -4.5057   0.7702   0.9237
 7MX  H3   H   HCH3  0   0.192  -4.4885   0.7923  -0.8349
 7MX  H4   H   HCH2  0   0.270  -3.6566  -1.5853   0.9243
 7MX  H5   H   HCH2  0   0.251  -3.6320  -1.5996  -0.8534
 7MX  H6   H   HCR6  0   0.339   1.1007  -2.2862   0.0966
 7MX  H7   H   HCH3  0   0.301   4.2341  -1.5324  -0.8572
 7MX  H8   H   HCH3  0   0.284   4.1762  -1.5799   0.9106
 7MX  H9   H   HCH3  0   0.262   3.2142  -2.6870  -0.0642
 7MX  H10  H   HCR6  0   0.313   1.8007   2.5623  -0.0974

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
 7MX  CL   C13  single  1.726  0.020  1.726
 7MX  C12  C13  double  1.350  0.020  1.350
 7MX  C12  C10  single  1.441  0.020  1.441
 7MX  C13  C06  single  1.421  0.020  1.421
 7MX  O11  C10  double  1.226  0.020  1.226
 7MX  C10  N08  single  1.402  0.020  1.402
 7MX  O05  C04  double  1.209  0.020  1.209
 7MX  C06  C04  single  1.479  0.020  1.479
 7MX  C06  C07  double  1.370  0.020  1.370
 7MX  C04  O03  single  1.313  0.020  1.313
 7MX  N08  C07  single  1.338  0.020  1.338
 7MX  N08  C09  single  1.459  0.020  1.459
 7MX  C02  O03  single  1.439  0.020  1.439
 7MX  C02  C01  single  1.510  0.020  1.510
 7MX  C01  H1   single  0.970  0.020  1.090
 7MX  C01  H2   single  0.970  0.020  1.090
 7MX  C01  H3   single  0.970  0.020  1.090
 7MX  C02  H4   single  0.970  0.020  1.090
 7MX  C02  H5   single  0.970  0.020  1.090
 7MX  C07  H6   single  0.930  0.020  1.080
 7MX  C09  H7   single  0.970  0.020  1.090
 7MX  C09  H8   single  0.970  0.020  1.090
 7MX  C09  H9   single  0.970  0.020  1.090
 7MX  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
 7MX  H3   C01  H2   107.42  3.000
 7MX  H3   C01  H1   108.39  3.000
 7MX  H2   C01  H1   107.68  3.000
 7MX  H3   C01  C02  112.18  3.000
 7MX  H2   C01  C02  111.78  3.000
 7MX  H1   C01  C02  109.23  3.000
 7MX  H5   C02  H4   108.31  3.000
 7MX  H5   C02  O03  109.26  3.000
 7MX  H4   C02  O03  108.97  3.000
 7MX  H5   C02  C01  111.59  3.000
 7MX  H4   C02  C01  110.44  3.000
 7MX  O03  C02  C01  108.23  3.000
 7MX  C04  O03  C02  118.07  3.000
 7MX  C06  C04  O05  122.38  3.000
 7MX  C06  C04  O03  113.95  3.000
 7MX  O05  C04  O03  123.67  3.000
 7MX  C13  C06  C07  115.92  3.000
 7MX  C07  C06  C04  115.37  3.000
 7MX  C13  C06  C04  128.70  3.000
 7MX  H6   C07  N08  115.97  3.000
 7MX  H6   C07  C06  119.39  3.000
 7MX  N08  C07  C06  124.64  3.000
 7MX  C10  N08  C09  117.89  3.000
 7MX  C09  N08  C07  120.14  3.000
 7MX  C10  N08  C07  121.97  3.000
 7MX  H9   C09  H8   109.35  3.000
 7MX  H9   C09  H7   108.35  3.000
 7MX  H8   C09  H7   108.95  3.000
 7MX  H9   C09  N08  109.13  3.000
 7MX  H8   C09  N08  110.35  3.000
 7MX  H7   C09  N08  110.67  3.000
 7MX  C12  C10  O11  125.96  3.000
 7MX  O11  C10  N08  120.27  3.000
 7MX  C12  C10  N08  113.76  3.000
 7MX  H10  C12  C13  120.81  3.000
 7MX  H10  C12  C10  115.60  3.000
 7MX  C13  C12  C10  123.58  3.000
 7MX  CL   C13  C12  117.06  3.000
 7MX  C12  C13  C06  120.09  3.000
 7MX  CL   C13  C06  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
 7MX  CONST_01  C12  C10  N08  C07     0.00   0.0  0
 7MX  CONST_02  O11  C10  N08  C07   180.00   0.0  0
 7MX  CONST_03  C12  C10  N08  C09   180.00   0.0  0
 7MX  CONST_04  O11  C10  N08  C09     0.00   0.0  0
 7MX  Var_01    C13  C06  C04  O03     0.82  30.0  3
 7MX  Var_02    H7   C09  N08  C07   125.95  30.0  3
 7MX  Var_03    C06  C04  O03  C02   177.13  30.0  1
 7MX  Var_04    H1   C01  C02  O03  -179.56  30.0  3
 7MX  Var_05    H4   C02  O03  C04    58.25  30.0  1

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
 7MX  plan-1  C04  0.020
 7MX  plan-1  C06  0.020
 7MX  plan-1  C07  0.020
 7MX  plan-1  N08  0.020
 7MX  plan-1  C09  0.020
 7MX  plan-1  C10  0.020
 7MX  plan-1  O11  0.020
 7MX  plan-1  C12  0.020
 7MX  plan-1  C13  0.020
 7MX  plan-1  CL   0.020
 7MX  plan-1  H6   0.020
 7MX  plan-1  H10  0.020
 7MX  plan-2  O03  0.020
 7MX  plan-2  C04  0.020
 7MX  plan-2  O05  0.020
 7MX  plan-2  C06  0.020

