# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 15:57:14 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: oxepan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCCCO1
#
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
 ECE  ECE  'oxepan-2-one             '  ligand  18  8  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ECE
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
 ECE  C4   C  CH2   0  -0.483   1.5810   0.6620  -0.6924
 ECE  C5   C  CH2   0  -0.447   1.7937  -0.7951  -0.2908
 ECE  C6   C  CH2   0  -0.214   0.5443  -1.4468   0.2803
 ECE  C2   C  CH2   0  -0.629  -0.6075   1.0421   0.6557
 ECE  C3   C  CH2   0  -0.426   0.8385   1.5008   0.3437
 ECE  O7   O  O2    0  -0.437  -0.6261  -1.1188  -0.4769
 ECE  C1   C  C     0   0.539  -1.1935   0.0821  -0.3503
 ECE  O    O  O     0  -0.441  -2.1557   0.3269  -1.0349
 ECE  H1   H  HCH2  0   0.254   2.5527   1.1207  -0.8846
 ECE  H2   H  HCH2  0   0.232   1.0485   0.7067  -1.6474
 ECE  H3   H  HCH2  0   0.244   2.1511  -1.3597  -1.1544
 ECE  H4   H  HCH2  0   0.240   2.5709  -0.8670   0.4741
 ECE  H5   H  HCH2  0   0.272   0.6183  -2.5323   0.2394
 ECE  H6   H  HCH2  0   0.240   0.4025  -1.1752   1.3281
 ECE  H7   H  HCH2  0   0.281  -0.6487   0.5743   1.6427
 ECE  H8   H  HCH2  0   0.283  -1.2713   1.9031   0.6996
 ECE  H9   H  HCH2  0   0.241   1.4100   1.5222   1.2735
 ECE  H10  H  HCH2  0   0.252   0.8007   2.5292  -0.0162

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
 ECE  O   C1   double  1.206  0.020  1.206
 ECE  C2  C1   single  1.509  0.020  1.509
 ECE  C2  C3   single  1.549  0.020  1.549
 ECE  C1  O7   single  1.334  0.020  1.334
 ECE  C3  C4   single  1.526  0.020  1.526
 ECE  O7  C6   single  1.432  0.020  1.432
 ECE  C4  C5   single  1.526  0.020  1.526
 ECE  C6  C5   single  1.520  0.020  1.520
 ECE  C4  H1   single  0.970  0.020  1.090
 ECE  C4  H2   single  0.970  0.020  1.090
 ECE  C5  H3   single  0.970  0.020  1.090
 ECE  C5  H4   single  0.970  0.020  1.090
 ECE  C6  H5   single  0.970  0.020  1.090
 ECE  C6  H6   single  0.970  0.020  1.090
 ECE  C2  H7   single  0.970  0.020  1.090
 ECE  C2  H8   single  0.970  0.020  1.090
 ECE  C3  H9   single  0.970  0.020  1.090
 ECE  C3  H10  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
 ECE  H2   C4  H1  105.20  3.000
 ECE  H2   C4  C3  109.47  3.000
 ECE  H1   C4  C3  108.77  3.000
 ECE  H2   C4  C5  109.66  3.000
 ECE  H1   C4  C5  108.87  3.000
 ECE  C3   C4  C5  114.45  3.000
 ECE  H4   C5  H3  106.66  3.000
 ECE  H4   C5  C6  107.06  3.000
 ECE  H3   C5  C6  110.14  3.000
 ECE  H4   C5  C4  110.25  3.000
 ECE  H3   C5  C4  109.34  3.000
 ECE  C6   C5  C4  113.17  3.000
 ECE  H6   C6  H5  107.03  3.000
 ECE  H6   C6  O7  110.14  3.000
 ECE  H5   C6  O7  105.32  3.000
 ECE  H6   C6  C5  111.14  3.000
 ECE  H5   C6  C5  110.94  3.000
 ECE  O7   C6  C5  112.01  3.000
 ECE  H8   C2  H7  106.21  3.000
 ECE  H8   C2  C1  107.06  3.000
 ECE  H7   C2  C1  108.37  3.000
 ECE  H8   C2  C3  110.08  3.000
 ECE  H7   C2  C3  110.11  3.000
 ECE  C1   C2  C3  114.63  3.000
 ECE  H10  C3  H9  106.31  3.000
 ECE  H10  C3  C2  108.27  3.000
 ECE  H9   C3  C2  108.84  3.000
 ECE  H10  C3  C4  108.14  3.000
 ECE  H9   C3  C4  109.53  3.000
 ECE  C2   C3  C4  115.36  3.000
 ECE  C1   O7  C6  120.24  3.000
 ECE  O    C1  O7  117.91  3.000
 ECE  O7   C1  C2  118.08  3.000
 ECE  O    C1  C2  124.00  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
 ECE  plan-1  C2  0.020
 ECE  plan-1  O7  0.020
 ECE  plan-1  C1  0.020
 ECE  plan-1  O   0.020

