# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 06:48:54 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: N-hydroxycyclohexanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)C1CCCCC1
#
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
 F9P  F9P  N-hydroxycyclohexanecarboxamide  ligand  23  10  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F9P
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
 F9P  C10  C  CH2   0  -0.415  -0.8301   1.2929  -0.6309
 F9P  C02  C  C     0   0.546   1.2989   0.0397  -0.2784
 F9P  C05  C  CH1   0  -0.397  -0.1266   0.2121   0.1984
 F9P  C06  C  CH2   0  -0.416  -0.8884  -1.1130   0.1116
 F9P  C07  C  CH2   0  -0.435  -2.3374  -0.9390   0.5543
 F9P  C08  C  CH2   0  -0.429  -3.0425   0.1457  -0.2533
 F9P  C09  C  CH2   0  -0.436  -2.2789   1.4640  -0.1865
 F9P  N03  N  NH1   0  -0.377   2.2207   0.3959   0.6386
 F9P  O01  O  O     0  -0.480   1.5869  -0.4002  -1.3783
 F9P  O04  O  OH1   0  -0.546   3.5353   0.4749   0.2863
 F9P  H1   H  HCH2  0   0.238  -0.2943   2.2416  -0.5436
 F9P  H2   H  HCH2  0   0.222  -0.8001   1.0082  -1.6871
 F9P  H3   H  HCH1  0   0.245  -0.1247   0.5354   1.2463
 F9P  H4   H  HCH2  0   0.221  -0.8610  -1.4739  -0.9207
 F9P  H5   H  HCH2  0   0.238  -0.3950  -1.8710   0.7253
 F9P  H6   H  HCH2  0   0.231  -2.8686  -1.8890   0.4607
 F9P  H7   H  HCH2  0   0.212  -2.3630  -0.6731   1.6169
 F9P  H8   H  HCH2  0   0.211  -3.1256  -0.1740  -1.2977
 F9P  H9   H  HCH2  0   0.229  -4.0636   0.2834   0.1102
 F9P  H10  H  HCH2  0   0.213  -2.2992   1.8422   0.8413
 F9P  H11  H  HCH2  0   0.232  -2.7672   2.2200  -0.8058
 F9P  H12  H  HNH1  0   0.414   1.9741   0.9251   1.4631
 F9P  H13  H  HOH1  0   0.477   3.9482  -0.3348   0.6123

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
 F9P  O01  C02  double  1.219  0.020  1.219
 F9P  O04  N03  single  1.363  0.020  1.363
 F9P  C02  N03  single  1.348  0.020  1.348
 F9P  C02  C05  single  1.513  0.020  1.513
 F9P  C05  C06  single  1.531  0.020  1.531
 F9P  C05  C10  single  1.533  0.020  1.533
 F9P  C06  C07  single  1.525  0.020  1.525
 F9P  C10  C09  single  1.525  0.020  1.525
 F9P  C07  C08  single  1.525  0.020  1.525
 F9P  C09  C08  single  1.525  0.020  1.525
 F9P  C10  H1   single  0.970  0.020  1.090
 F9P  C10  H2   single  0.970  0.020  1.090
 F9P  C05  H3   single  0.970  0.020  1.090
 F9P  C06  H4   single  0.970  0.020  1.090
 F9P  C06  H5   single  0.970  0.020  1.090
 F9P  C07  H6   single  0.970  0.020  1.090
 F9P  C07  H7   single  0.970  0.020  1.090
 F9P  C08  H8   single  0.970  0.020  1.090
 F9P  C08  H9   single  0.970  0.020  1.090
 F9P  C09  H10  single  0.970  0.020  1.090
 F9P  C09  H11  single  0.970  0.020  1.090
 F9P  N03  H12  single  0.890  0.020  1.040
 F9P  O04  H13  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
 F9P  H2   C10  H1   106.82  3.000
 F9P  H2   C10  C09  109.66  3.000
 F9P  H1   C10  C09  110.19  3.000
 F9P  H2   C10  C05  109.03  3.000
 F9P  H1   C10  C05  110.10  3.000
 F9P  C09  C10  C05  110.94  3.000
 F9P  O01  C02  N03  123.19  3.000
 F9P  N03  C02  C05  113.57  3.000
 F9P  O01  C02  C05  123.23  3.000
 F9P  H3   C05  C06  108.07  3.000
 F9P  H3   C05  C02  109.45  3.000
 F9P  C06  C05  C02  110.63  3.000
 F9P  H3   C05  C10  108.05  3.000
 F9P  C06  C05  C10  110.56  3.000
 F9P  C02  C05  C10  110.01  3.000
 F9P  H5   C06  H4   106.84  3.000
 F9P  H5   C06  C07  110.18  3.000
 F9P  H4   C06  C07  109.60  3.000
 F9P  H5   C06  C05  110.11  3.000
 F9P  H4   C06  C05  109.06  3.000
 F9P  C07  C06  C05  110.95  3.000
 F9P  H7   C07  H6   106.43  3.000
 F9P  H7   C07  C08  109.28  3.000
 F9P  H6   C07  C08  110.39  3.000
 F9P  H7   C07  C06  109.35  3.000
 F9P  H6   C07  C06  109.75  3.000
 F9P  C08  C07  C06  111.51  3.000
 F9P  H9   C08  H8   106.44  3.000
 F9P  H9   C08  C09  110.15  3.000
 F9P  H8   C08  C09  109.39  3.000
 F9P  H9   C08  C07  110.21  3.000
 F9P  H8   C08  C07  109.41  3.000
 F9P  C09  C08  C07  111.11  3.000
 F9P  H11  C09  H10  106.54  3.000
 F9P  H11  C09  C08  110.46  3.000
 F9P  H10  C09  C08  109.28  3.000
 F9P  H11  C09  C10  109.70  3.000
 F9P  H10  C09  C10  109.25  3.000
 F9P  C08  C09  C10  111.47  3.000
 F9P  H12  N03  O04  114.57  3.000
 F9P  H12  N03  C02  121.78  3.000
 F9P  O04  N03  C02  119.93  3.000
 F9P  H13  O04  N03  106.05  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
 F9P  CONST_01  O04  N03  C02  C05  180.00   0.0  0
 F9P  CONST_02  H12  N03  C02  C05    0.00   0.0  0
 F9P  CONST_03  O04  N03  C02  O01    0.00   0.0  0
 F9P  Var_01    C07  C08  C09  C10   55.11  30.0  1
 F9P  Var_02    C08  C09  C10  C05  -55.94  30.0  1
 F9P  Var_03    C09  C08  C07  C06  -55.10  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 F9P  chir_01  C05  C02  C06  C10  positiv

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
 F9P  plan-1  C02  0.020
 F9P  plan-1  C05  0.020
 F9P  plan-1  N03  0.020
 F9P  plan-1  O01  0.020
 F9P  plan-1  O04  0.020
 F9P  plan-1  H12  0.020

