# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 01:14:41 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-methoxycyclohexa-2,5-diene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=CC(=O)C=CC1=O
#
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
 MCW  MCW  2-methoxycyclohexa-2,5-diene-1,4-dione  ligand  16  10  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MCW
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
 MCW  C7   C  CH3   0  -0.446   2.5077   1.7001  -0.0079
 MCW  O3   O  O2    0  -0.425   2.0134   0.3673  -0.0012
 MCW  C6   C  CR6   0   0.327   0.7081   0.1898  -0.0118
 MCW  C5   C  CR16  0  -0.501  -0.2421   1.1436  -0.0310
 MCW  C3   C  CR6   0   0.410  -1.6576   0.7919  -0.0393
 MCW  O1   O  O     0  -0.403  -2.5302   1.6411  -0.0564
 MCW  C1   C  CR16  0  -0.323  -2.0222  -0.6460  -0.0264
 MCW  C2   C  CR16  0  -0.319  -1.0925  -1.5987  -0.0081
 MCW  C4   C  CR6   0   0.362   0.3413  -1.2661  -0.0009
 MCW  O2   O  O     0  -0.355   1.1995  -2.1166   0.0114
 MCW  H7   H  HCH3  0   0.274   3.5910   1.6267  -0.0005
 MCW  H7A  H  HCH3  0   0.246   2.1856   2.2337  -0.9042
 MCW  H7B  H  HCH3  0   0.246   2.1743   2.2465   0.8763
 MCW  H5   H  HCR6  0   0.306  -0.0077   2.2002  -0.0406
 MCW  H1   H  HCR6  0   0.298  -3.0784  -0.8840  -0.0330
 MCW  H2   H  HCR6  0   0.302  -1.3482  -2.6506   0.0015

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
 MCW  C7  O3   single  1.422  0.020  1.422
 MCW  O3  C6   single  1.317  0.020  1.317
 MCW  C6  C5   double  1.347  0.020  1.347
 MCW  C6  C4   single  1.501  0.020  1.501
 MCW  C5  C3   single  1.459  0.020  1.459
 MCW  C3  O1   double  1.218  0.020  1.218
 MCW  C3  C1   single  1.484  0.020  1.484
 MCW  C1  C2   double  1.331  0.020  1.331
 MCW  C2  C4   single  1.472  0.020  1.472
 MCW  C4  O2   double  1.208  0.020  1.208
 MCW  C7  H7   single  0.970  0.020  1.090
 MCW  C7  H7A  single  0.970  0.020  1.090
 MCW  C7  H7B  single  0.970  0.020  1.090
 MCW  C5  H5   single  0.930  0.020  1.080
 MCW  C1  H1   single  0.930  0.020  1.080
 MCW  C2  H2   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
 MCW  H7B  C7  H7A  109.28  3.000
 MCW  H7B  C7  H7   109.45  3.000
 MCW  H7A  C7  H7   109.46  3.000
 MCW  H7B  C7  O3   111.05  3.000
 MCW  H7A  C7  O3   111.07  3.000
 MCW  H7   C7  O3   106.47  3.000
 MCW  C6   O3  C7   118.09  3.000
 MCW  C4   C6  C5   120.97  3.000
 MCW  C4   C6  O3   111.88  3.000
 MCW  C5   C6  O3   127.15  3.000
 MCW  H5   C5  C3   116.46  3.000
 MCW  H5   C5  C6   122.60  3.000
 MCW  C3   C5  C6   120.94  3.000
 MCW  C1   C3  O1   119.99  3.000
 MCW  C1   C3  C5   118.18  3.000
 MCW  O1   C3  C5   121.83  3.000
 MCW  H1   C1  C2   121.60  3.000
 MCW  H1   C1  C3   116.92  3.000
 MCW  C2   C1  C3   121.47  3.000
 MCW  H2   C2  C4   116.72  3.000
 MCW  H2   C2  C1   122.04  3.000
 MCW  C4   C2  C1   121.24  3.000
 MCW  O2   C4  C2   122.20  3.000
 MCW  O2   C4  C6   120.60  3.000
 MCW  C2   C4  C6   117.20  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
 MCW  Var_01  C5  C6  O3  C7     0.11  30.0  3
 MCW  Var_02  H7  C7  O3  C6  -179.82  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
 MCW  plan-1  O3  0.020
 MCW  plan-1  C6  0.020
 MCW  plan-1  C5  0.020
 MCW  plan-1  C3  0.020
 MCW  plan-1  O1  0.020
 MCW  plan-1  C1  0.020
 MCW  plan-1  C2  0.020
 MCW  plan-1  C4  0.020
 MCW  plan-1  O2  0.020
 MCW  plan-1  H5  0.020
 MCW  plan-1  H1  0.020
 MCW  plan-1  H2  0.020

