# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 02:23:25 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 8-amino-N-hydroxyoctanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCCCC(=O)NO
#
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
 OKS  OKS  8-amino-N-hydroxyoctanamide  ligand  30  12  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OKS
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
 OKS  C02  C  CH2   0  -0.271   5.3779  -0.3653   0.0336
 OKS  C03  C  CH2   0  -0.426   4.0703   0.4106   0.0704
 OKS  C04  C  CH2   0  -0.417   2.8458  -0.4881  -0.0421
 OKS  C05  C  CH2   0  -0.412   1.5317   0.2814  -0.0076
 OKS  C06  C  CH2   0  -0.415   0.3089  -0.6200  -0.1237
 OKS  C07  C  CH2   0  -0.416  -1.0032   0.1531  -0.1156
 OKS  C08  C  CH2   0  -0.589  -2.2083  -0.7689  -0.2619
 OKS  C09  C  C     0   0.531  -3.5157  -0.0193  -0.3621
 OKS  N01  N  NH2   0  -0.801   6.5219   0.5308   0.1412
 OKS  N10  N  NH1   0  -0.380  -4.5131  -0.5752   0.3593
 OKS  O11  O  OH1   0  -0.547  -5.7963  -0.1586   0.1593
 OKS  O12  O  O     0  -0.478  -3.6542   0.9976  -1.0180
 OKS  H1   H  HCH2  0   0.186   5.3549  -1.1390   0.8149
 OKS  H2   H  HCH2  0   0.210   5.4473  -0.8961  -0.9205
 OKS  H3   H  HCH2  0   0.209   4.0154   0.9848   1.0029
 OKS  H4   H  HCH2  0   0.211   4.0681   1.1449  -0.7415
 OKS  H5   H  HCH2  0   0.209   2.9016  -1.0640  -0.9730
 OKS  H6   H  HCH2  0   0.209   2.8563  -1.2236   0.7701
 OKS  H7   H  HCH2  0   0.209   1.4726   0.8585   0.9222
 OKS  H8   H  HCH2  0   0.209   1.5196   1.0175  -0.8191
 OKS  H9   H  HCH2  0   0.212   0.3780  -1.2058  -1.0473
 OKS  H10  H  HCH2  0   0.213   0.3146  -1.3457   0.6975
 OKS  H11  H  HCH2  0   0.225  -1.0872   0.7234   0.8149
 OKS  H12  H  HCH2  0   0.226  -0.9987   0.8830  -0.9285
 OKS  H13  H  HCH2  0   0.269  -2.1081  -1.3556  -1.1818
 OKS  H14  H  HCH2  0   0.253  -2.2282  -1.4920   0.5578
 OKS  H15  H  HNH2  0   0.336   6.5112   0.9714   1.0536
 OKS  H16  H  HNH2  0   0.344   7.3779  -0.0082   0.1106
 OKS  H18  H  HNH1  0   0.412  -4.4345  -1.5165   0.7179
 OKS  H19  H  HOH1  0   0.477  -6.0130   0.4091   0.9093

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
 OKS  N01  C02  single  1.457  0.020  1.457
 OKS  C02  C03  single  1.521  0.020  1.521
 OKS  C04  C03  single  1.523  0.020  1.523
 OKS  C04  C05  single  1.523  0.020  1.523
 OKS  C06  C05  single  1.524  0.020  1.524
 OKS  C06  C07  single  1.523  0.020  1.523
 OKS  C07  C08  single  1.524  0.020  1.524
 OKS  C08  C09  single  1.510  0.020  1.510
 OKS  N10  C09  single  1.351  0.020  1.351
 OKS  N10  O11  single  1.364  0.020  1.364
 OKS  C09  O12  double  1.218  0.020  1.218
 OKS  C02  H1   single  0.970  0.020  1.090
 OKS  C02  H2   single  0.970  0.020  1.090
 OKS  C03  H3   single  0.970  0.020  1.090
 OKS  C03  H4   single  0.970  0.020  1.090
 OKS  C04  H5   single  0.970  0.020  1.090
 OKS  C04  H6   single  0.970  0.020  1.090
 OKS  C05  H7   single  0.970  0.020  1.090
 OKS  C05  H8   single  0.970  0.020  1.090
 OKS  C06  H9   single  0.970  0.020  1.090
 OKS  C06  H10  single  0.970  0.020  1.090
 OKS  C07  H11  single  0.970  0.020  1.090
 OKS  C07  H12  single  0.970  0.020  1.090
 OKS  C08  H13  single  0.970  0.020  1.090
 OKS  C08  H14  single  0.970  0.020  1.090
 OKS  N01  H15  single  0.890  0.020  1.040
 OKS  N01  H16  single  0.890  0.020  1.040
 OKS  N10  H18  single  0.890  0.020  1.040
 OKS  O11  H19  single  0.850  0.020  0.980

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
 OKS  H2   C02  H1   106.23  3.000
 OKS  H2   C02  N01  108.24  3.000
 OKS  H1   C02  N01  113.37  3.000
 OKS  H2   C02  C03  108.86  3.000
 OKS  H1   C02  C03  108.89  3.000
 OKS  N01  C02  C03  111.07  3.000
 OKS  H4   C03  H3   106.22  3.000
 OKS  H4   C03  C04  109.84  3.000
 OKS  H3   C03  C04  109.36  3.000
 OKS  H4   C03  C02  109.02  3.000
 OKS  H3   C03  C02  109.32  3.000
 OKS  C04  C03  C02  112.85  3.000
 OKS  H6   C04  H5   106.05  3.000
 OKS  H6   C04  C05  109.30  3.000
 OKS  H5   C04  C05  109.19  3.000
 OKS  H6   C04  C03  109.48  3.000
 OKS  H5   C04  C03  109.38  3.000
 OKS  C05  C04  C03  113.19  3.000
 OKS  H8   C05  H7   105.90  3.000
 OKS  H8   C05  C06  109.40  3.000
 OKS  H7   C05  C06  109.45  3.000
 OKS  H8   C05  C04  109.39  3.000
 OKS  H7   C05  C04  109.38  3.000
 OKS  C06  C05  C04  113.06  3.000
 OKS  H10  C06  H9   106.09  3.000
 OKS  H10  C06  C07  109.68  3.000
 OKS  H9   C06  C07  109.28  3.000
 OKS  H10  C06  C05  109.30  3.000
 OKS  H9   C06  C05  109.26  3.000
 OKS  C07  C06  C05  113.00  3.000
 OKS  H12  C07  H11  106.54  3.000
 OKS  H12  C07  C08  109.63  3.000
 OKS  H11  C07  C08  109.63  3.000
 OKS  H12  C07  C06  109.37  3.000
 OKS  H11  C07  C06  109.58  3.000
 OKS  C08  C07  C06  111.94  3.000
 OKS  H14  C08  H13  106.08  3.000
 OKS  H14  C08  C09  111.24  3.000
 OKS  H13  C08  C09  106.81  3.000
 OKS  H14  C08  C07  110.03  3.000
 OKS  H13  C08  C07  109.40  3.000
 OKS  C09  C08  C07  112.99  3.000
 OKS  O12  C09  N10  123.18  3.000
 OKS  O12  C09  C08  123.27  3.000
 OKS  N10  C09  C08  113.55  3.000
 OKS  H16  N01  H15  105.53  3.000
 OKS  H16  N01  C02  109.53  3.000
 OKS  H15  N01  C02  109.00  3.000
 OKS  H18  N10  O11  114.20  3.000
 OKS  H18  N10  C09  121.03  3.000
 OKS  O11  N10  C09  119.39  3.000
 OKS  H19  O11  N10  106.08  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
 OKS  CONST_01  O11  N10  C09  C08   180.00   0.0  0
 OKS  CONST_02  O12  C09  N10  O11     0.00   0.0  0
 OKS  CONST_03  H18  N10  C09  C08     0.00   0.0  0
 OKS  Var_01    C05  C04  C03  C02  -179.94  30.0  1
 OKS  Var_02    C06  C05  C04  C03   179.86  30.0  3
 OKS  Var_03    N01  C02  C03  C04   179.89  30.0  1
 OKS  Var_04    C07  C06  C05  C04  -178.91  30.0  1
 OKS  Var_05    C08  C07  C06  C05   178.82  30.0  3
 OKS  Var_06    C09  C08  C07  C06  -175.64  30.0  3
 OKS  Var_07    N10  C09  C08  C07  -137.83  30.0  3
 OKS  Var_08    H15  N01  C02  C03    65.23  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
 OKS  plan-1  C08  0.020
 OKS  plan-1  C09  0.020
 OKS  plan-1  N10  0.020
 OKS  plan-1  O11  0.020
 OKS  plan-1  O12  0.020
 OKS  plan-1  H18  0.020

