# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:13:01 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: N-hydroxycyclohex-1-ene-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)C1=CCCCC1
#
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
 FBM  FBM  N-hydroxycyclohex-1-ene-1-carboxamide  ligand  21  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 OK
;

data_comp_FBM
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
 FBM  C10  C  CH2   0  -0.522   0.6729   1.3231   0.0675
 FBM  C02  C  C     0   0.501  -1.3404  -0.3378   0.1292
 FBM  C05  C  C     0  -0.052   0.1304  -0.0846   0.0822
 FBM  C06  C  C1    0  -0.225   0.9340  -1.1516   0.0445
 FBM  C07  C  CH2   0  -0.473   2.4213  -1.0822  -0.0613
 FBM  C08  C  CH2   0  -0.446   2.9150   0.3084  -0.4376
 FBM  C09  C  CH2   0  -0.441   2.1684   1.3635   0.3643
 FBM  N03  N  NH1   0  -0.395  -2.0987   0.7622  -0.0657
 FBM  O01  O  O     0  -0.481  -1.8320  -1.4455   0.2836
 FBM  O04  O  OH1   0  -0.543  -3.4482   0.6926   0.1059
 FBM  H1   H  HCH2  0   0.249   0.4729   1.7886  -0.9043
 FBM  H2   H  HCH2  0   0.248   0.1540   1.9355   0.8110
 FBM  H4   H  H     0   0.253   0.4932  -2.1415   0.0843
 FBM  H6   H  HCH2  0   0.247   2.8540  -1.3963   0.8958
 FBM  H7   H  HCH2  0   0.251   2.7606  -1.8266  -0.7868
 FBM  H9   H  HCH2  0   0.238   3.9905   0.3835  -0.2678
 FBM  H8   H  HCH2  0   0.224   2.7529   0.4792  -1.5061
 FBM  H11  H  HCH2  0   0.240   2.5543   2.3613   0.1484
 FBM  H10  H  HCH2  0   0.225   2.3293   1.1884   1.4323
 FBM  H12  H  HNH1  0   0.425  -1.7325   1.7020  -0.0644
 FBM  H13  H  HOH1  0   0.477  -3.8224   0.5239  -0.7684

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
 FBM  C08  C07  single  1.523  0.020  1.523
 FBM  C08  C09  single  1.521  0.020  1.521
 FBM  C07  C06  single  1.493  0.020  1.493
 FBM  C09  C10  single  1.525  0.020  1.525
 FBM  C06  C05  double  1.336  0.020  1.336
 FBM  C05  C10  single  1.509  0.020  1.509
 FBM  C05  C02  single  1.493  0.020  1.493
 FBM  N03  C02  single  1.350  0.020  1.350
 FBM  N03  O04  single  1.362  0.020  1.362
 FBM  C02  O01  double  1.222  0.020  1.222
 FBM  C10  H1   single  0.970  0.020  1.090
 FBM  C10  H2   single  0.970  0.020  1.090
 FBM  C06  H4   single  0.930  0.020  1.080
 FBM  C07  H6   single  0.970  0.020  1.090
 FBM  C07  H7   single  0.970  0.020  1.090
 FBM  C08  H9   single  0.970  0.020  1.090
 FBM  C08  H8   single  0.970  0.020  1.090
 FBM  C09  H11  single  0.970  0.020  1.090
 FBM  C09  H10  single  0.970  0.020  1.090
 FBM  N03  H12  single  0.860  0.020  1.020
 FBM  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
 FBM  H2   C10  H1   106.16  3.000
 FBM  H2   C10  C09  108.54  3.000
 FBM  H1   C10  C09  109.89  3.000
 FBM  H2   C10  C05  110.18  3.000
 FBM  H1   C10  C05  109.84  3.000
 FBM  C09  C10  C05  112.05  3.000
 FBM  O01  C02  N03  122.07  3.000
 FBM  O01  C02  C05  123.65  3.000
 FBM  N03  C02  C05  114.24  3.000
 FBM  C06  C05  C02  117.24  3.000
 FBM  C02  C05  C10  120.85  3.000
 FBM  C06  C05  C10  121.91  3.000
 FBM  H4   C06  C07  116.75  3.000
 FBM  H4   C06  C05  118.91  3.000
 FBM  C07  C06  C05  124.34  3.000
 FBM  H7   C07  H6   105.17  3.000
 FBM  H7   C07  C08  110.92  3.000
 FBM  H6   C07  C08  110.45  3.000
 FBM  H7   C07  C06  108.94  3.000
 FBM  H6   C07  C06  108.55  3.000
 FBM  C08  C07  C06  112.52  3.000
 FBM  H8   C08  H9   106.69  3.000
 FBM  H8   C08  C09  109.50  3.000
 FBM  H9   C08  C09  110.73  3.000
 FBM  H8   C08  C07  109.62  3.000
 FBM  H9   C08  C07  110.11  3.000
 FBM  C09  C08  C07  110.12  3.000
 FBM  H10  C09  H11  106.71  3.000
 FBM  H10  C09  C08  109.35  3.000
 FBM  H11  C09  C08  110.88  3.000
 FBM  H10  C09  C10  109.26  3.000
 FBM  H11  C09  C10  109.41  3.000
 FBM  C08  C09  C10  111.12  3.000
 FBM  H12  N03  O04  114.03  3.000
 FBM  H12  N03  C02  123.71  3.000
 FBM  O04  N03  C02  119.78  3.000
 FBM  H13  O04  N03  106.19  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
 FBM  CONST_01  O04  N03  C02  C05  180.00   0.0  0
 FBM  CONST_02  H12  N03  C02  C05    0.00   0.0  0
 FBM  CONST_03  O04  N03  C02  O01    0.00   0.0  0
 FBM  Var_01    C07  C08  C09  C10  -61.50  30.0  1
 FBM  Var_02    C07  C06  C05  C10   -2.15  30.0  1
 FBM  Var_03    C08  C07  C06  C05  -12.99  30.0  1
 FBM  Var_04    C08  C09  C10  C05   45.98  30.0  1
 FBM  Var_05    C09  C08  C07  C06   43.81  30.0  1
 FBM  Var_06    C09  C10  C05  C06  -14.61  30.0  1
 FBM  Var_07    N03  C02  C05  C10   10.36  30.0  2

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

