# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 00:02:19 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: (3E)-3-iminooxepin-2(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N=C1C=CC=COC1=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
 2X7  2X7  (3E)-3-iminooxepin-2(3H)-one  ligand  14  9  .  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_2X7
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
 2X7  O1  O  O   0  -0.390  -1.7608  -1.4604  -0.0549
 2X7  C1  C  C   0   0.521  -0.7724  -0.7874   0.0179
 2X7  C2  C  C   0   0.080  -0.8938   0.7248   0.1159
 2X7  N   N  N   0  -0.543  -2.0180   1.2112   0.4508
 2X7  C3  C  C1  0  -0.268   0.1668   1.6428  -0.2685
 2X7  C4  C  C1  0  -0.196   1.4859   1.4164  -0.3463
 2X7  C5  C  C1  0  -0.333   2.1922   0.1934  -0.0704
 2X7  C6  C  C1  0   0.030   1.6840  -1.0247   0.1042
 2X7  O2  O  O2  0  -0.419   0.3960  -1.4391   0.0133
 2X7  H1  H  H   0   0.356  -2.7002   0.4842   0.6525
 2X7  H2  H  H   0   0.282  -0.1906   2.6442  -0.4730
 2X7  H3  H  H   0   0.286   2.1092   2.2602  -0.6144
 2X7  H4  H  H   0   0.291   3.2696   0.2512   0.0035
 2X7  H5  H  H   0   0.303   2.3203  -1.8745   0.3052

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
 2X7  C4  C5  single  1.439  0.020  1.439
 2X7  C4  C3  double  1.341  0.020  1.341
 2X7  C5  C6  double  1.331  0.020  1.331
 2X7  C3  C2  single  1.454  0.020  1.454
 2X7  C6  O2  single  1.356  0.020  1.356
 2X7  C2  N   double  1.270  0.020  1.270
 2X7  C2  C1  single  1.520  0.020  1.520
 2X7  O2  C1  single  1.338  0.020  1.338
 2X7  C1  O1  double  1.198  0.020  1.198
 2X7  N   H1  single  0.890  0.020  1.040
 2X7  C3  H2  single  0.930  0.020  1.080
 2X7  C4  H3  single  0.930  0.020  1.080
 2X7  C5  H4  single  0.930  0.020  1.080
 2X7  C6  H5  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
 2X7  O2  C1  C2  123.68  3.000
 2X7  O2  C1  O1  116.53  3.000
 2X7  C2  C1  O1  119.79  3.000
 2X7  C3  C2  N   118.26  3.000
 2X7  N   C2  C1  117.95  3.000
 2X7  C3  C2  C1  123.54  3.000
 2X7  H1  N   C2  111.85  3.000
 2X7  H2  C3  C4  118.03  3.000
 2X7  H2  C3  C2  113.14  3.000
 2X7  C4  C3  C2  128.77  3.000
 2X7  H3  C4  C5  115.29  3.000
 2X7  H3  C4  C3  116.69  3.000
 2X7  C5  C4  C3  127.98  3.000
 2X7  H4  C5  C6  114.85  3.000
 2X7  H4  C5  C4  117.17  3.000
 2X7  C6  C5  C4  127.98  3.000
 2X7  H5  C6  O2  109.36  3.000
 2X7  H5  C6  C5  121.28  3.000
 2X7  O2  C6  C5  129.30  3.000
 2X7  C6  O2  C1  132.88  3.000

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
 2X7  plan-1  O1  0.020
 2X7  plan-1  C1  0.020
 2X7  plan-1  C2  0.020
 2X7  plan-1  O2  0.020

