# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 21:35:09 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: azepan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCCCN1
#
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
 ICC  ICC  'azepan-2-one             '  ligand  19  8  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ICC
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
 ICC  O    O  O     0  -0.509  -2.5054  -0.1163  -0.2307
 ICC  C6   C  C     0   0.500  -1.3382   0.0119   0.1251
 ICC  N    N  NH1   0  -0.605  -0.7039   1.1932   0.0404
 ICC  C5   C  CH2   0  -0.570  -0.5385  -1.1546   0.6590
 ICC  C4   C  CH2   0  -0.440   0.6378  -1.5571  -0.2399
 ICC  C3   C  CH2   0  -0.436   1.8887  -0.7034  -0.0689
 ICC  C2   C  CH2   0  -0.430   1.7221   0.7731  -0.4033
 ICC  C1   C  CH2   0  -0.304   0.6631   1.4843   0.4298
 ICC  HN   H  HNH1  0   0.391  -1.2410   1.9544  -0.3461
 ICC  H5   H  HCH2  0   0.254  -0.1715  -0.9302   1.6663
 ICC  H5A  H  HCH2  0   0.262  -1.2293  -1.9915   0.7562
 ICC  H4   H  HCH2  0   0.245   0.8957  -2.5914  -0.0034
 ICC  H4A  H  HCH2  0   0.228   0.3186  -1.5580  -1.2864
 ICC  H3   H  HCH2  0   0.217   2.2325  -0.7926   0.9673
 ICC  H3A  H  HCH2  0   0.235   2.6864  -1.1198  -0.6890
 ICC  H2   H  HCH2  0   0.235   2.6762   1.2775  -0.2312
 ICC  H2A  H  HCH2  0   0.224   1.4875   0.9038  -1.4639
 ICC  H1   H  HCH2  0   0.265   0.7817   2.5611   0.3209
 ICC  H1A  H  HCH2  0   0.236   0.8132   1.2658   1.4918

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
 ICC  O   C6   double  1.227  0.020  1.227
 ICC  C6  N    single  1.344  0.020  1.344
 ICC  C6  C5   single  1.512  0.020  1.512
 ICC  N   C1   single  1.451  0.020  1.451
 ICC  C5  C4   single  1.534  0.020  1.534
 ICC  C4  C3   single  1.524  0.020  1.524
 ICC  C3  C2   single  1.523  0.020  1.523
 ICC  C2  C1   single  1.524  0.020  1.524
 ICC  N   HN   single  0.860  0.020  1.020
 ICC  C5  H5   single  0.970  0.020  1.090
 ICC  C5  H5A  single  0.970  0.020  1.090
 ICC  C4  H4   single  0.970  0.020  1.090
 ICC  C4  H4A  single  0.970  0.020  1.090
 ICC  C3  H3   single  0.970  0.020  1.090
 ICC  C3  H3A  single  0.970  0.020  1.090
 ICC  C2  H2   single  0.970  0.020  1.090
 ICC  C2  H2A  single  0.970  0.020  1.090
 ICC  C1  H1   single  0.970  0.020  1.090
 ICC  C1  H1A  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
 ICC  C5   C6  N   116.81  3.000
 ICC  C5   C6  O   121.67  3.000
 ICC  N    C6  O   121.51  3.000
 ICC  HN   N   C1  116.95  3.000
 ICC  HN   N   C6  115.87  3.000
 ICC  C1   N   C6  127.18  3.000
 ICC  H5A  C5  H5  106.71  3.000
 ICC  H5A  C5  C4  109.69  3.000
 ICC  H5   C5  C4  109.62  3.000
 ICC  H5A  C5  C6  106.78  3.000
 ICC  H5   C5  C6  110.12  3.000
 ICC  C4   C5  C6  113.65  3.000
 ICC  H4A  C4  H4  105.98  3.000
 ICC  H4A  C4  C3  110.32  3.000
 ICC  H4   C4  C3  108.21  3.000
 ICC  H4A  C4  C5  109.69  3.000
 ICC  H4   C4  C5  107.62  3.000
 ICC  C3   C4  C5  114.62  3.000
 ICC  H3A  C3  H3  106.06  3.000
 ICC  H3A  C3  C2  108.95  3.000
 ICC  H3   C3  C2  108.73  3.000
 ICC  H3A  C3  C4  108.78  3.000
 ICC  H3   C3  C4  108.55  3.000
 ICC  C2   C3  C4  115.38  3.000
 ICC  H2A  C2  H2  106.54  3.000
 ICC  H2A  C2  C1  108.98  3.000
 ICC  H2   C2  C1  107.77  3.000
 ICC  H2A  C2  C3  110.62  3.000
 ICC  H2   C2  C3  108.50  3.000
 ICC  C1   C2  C3  114.11  3.000
 ICC  H1A  C1  H1  106.23  3.000
 ICC  H1A  C1  C2  110.00  3.000
 ICC  H1   C1  C2  109.35  3.000
 ICC  H1A  C1  N   110.46  3.000
 ICC  H1   C1  N   105.92  3.000
 ICC  C2   C1  N   114.48  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
 ICC  plan-1  O   0.020
 ICC  plan-1  C6  0.020
 ICC  plan-1  N   0.020
 ICC  plan-1  C5  0.020
 ICC  plan-1  C1  0.020
 ICC  plan-1  HN  0.020

