# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 15:36:57 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: N-hydroxycyclopent-1-ene-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)C1=CCCC1
#
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
 FBJ  FBJ  N-hydroxycyclopent-1-ene-1-carboxamide  ligand  18  9  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FBJ
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
 FBJ  C02  C  C     0   0.465  -1.0110  -0.3674   0.0486
 FBJ  C05  C  CR5   0  -0.108   0.4442  -0.1020   0.0072
 FBJ  C06  C  CR15  0  -0.202   1.3476  -1.0844  -0.0171
 FBJ  C07  C  CH2   0  -0.484   2.7460  -0.5650  -0.1131
 FBJ  C08  C  CH2   0  -0.422   2.5885   0.9414   0.1590
 FBJ  C09  C  CH2   0  -0.511   1.1013   1.2549  -0.0848
 FBJ  N03  N  NH1   0  -0.400  -1.7643   0.7599   0.0165
 FBJ  O01  O  O     0  -0.337  -1.4910  -1.4879   0.0730
 FBJ  O04  O  OH1   0  -0.573  -3.1027   0.6670   0.2545
 FBJ  H1   H  HCR5  0   0.272   1.1070  -2.1392  -0.0064
 FBJ  H2   H  HCH2  0   0.197   3.4200  -1.0588   0.5915
 FBJ  H3   H  HCH2  0   0.254   2.8432   1.1553   1.1974
 FBJ  H4   H  HCH2  0   0.265   0.9337   1.6956  -1.0724
 FBJ  H5   H  HCH2  0   0.227   0.7187   1.9737   0.6437
 FBJ  H6   H  HNH1  0   0.352  -1.3721   1.6603   0.2560
 FBJ  H7   H  HOH1  0   0.470  -3.5313   0.7851  -0.6023
 FBJ  H8   H  HCH2  0   0.268   3.1499  -0.7633  -1.1117
 FBJ  H9   H  HCH2  0   0.270   3.2426   1.5460  -0.4665

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
 FBJ  C07  C08  single  1.539  0.020  1.539
 FBJ  C07  C06  single  1.495  0.020  1.495
 FBJ  C08  C09  single  1.539  0.020  1.539
 FBJ  C06  C05  double  1.335  0.020  1.335
 FBJ  C09  C05  single  1.510  0.020  1.510
 FBJ  C05  C02  single  1.480  0.020  1.480
 FBJ  N03  C02  single  1.356  0.020  1.356
 FBJ  N03  O04  single  1.363  0.020  1.363
 FBJ  C02  O01  double  1.219  0.020  1.219
 FBJ  C06  H1   single  0.930  0.020  1.080
 FBJ  C07  H2   single  0.970  0.020  1.090
 FBJ  C08  H3   single  0.970  0.020  1.090
 FBJ  C09  H4   single  0.970  0.020  1.090
 FBJ  C09  H5   single  0.970  0.020  1.090
 FBJ  N03  H6   single  0.890  0.020  1.040
 FBJ  O04  H7   single  0.850  0.020  0.980
 FBJ  C07  H8   single  0.970  0.020  1.090
 FBJ  C08  H9   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
 FBJ  O01  C02  N03  123.08  3.000
 FBJ  O01  C02  C05  123.54  3.000
 FBJ  N03  C02  C05  113.36  3.000
 FBJ  C09  C05  C06  111.45  3.000
 FBJ  C09  C05  C02  126.20  3.000
 FBJ  C06  C05  C02  122.28  3.000
 FBJ  H1   C06  C07  123.19  3.000
 FBJ  H1   C06  C05  124.53  3.000
 FBJ  C07  C06  C05  112.24  3.000
 FBJ  H8   C07  H2   106.17  3.000
 FBJ  H8   C07  C08  112.10  3.000
 FBJ  H2   C07  C08  113.05  3.000
 FBJ  H8   C07  C06  109.91  3.000
 FBJ  H2   C07  C06  112.24  3.000
 FBJ  C08  C07  C06  103.47  3.000
 FBJ  H9   C08  H3   107.33  3.000
 FBJ  H9   C08  C09  112.12  3.000
 FBJ  H3   C08  C09  109.67  3.000
 FBJ  H9   C08  C07  112.37  3.000
 FBJ  H3   C08  C07  109.66  3.000
 FBJ  C09  C08  C07  105.68  3.000
 FBJ  H5   C09  H4   106.44  3.000
 FBJ  H5   C09  C08  111.51  3.000
 FBJ  H4   C09  C08  111.90  3.000
 FBJ  H5   C09  C05  113.46  3.000
 FBJ  H4   C09  C05  110.49  3.000
 FBJ  C08  C09  C05  103.16  3.000
 FBJ  H6   N03  O04  113.60  3.000
 FBJ  H6   N03  C02  121.29  3.000
 FBJ  O04  N03  C02  118.99  3.000
 FBJ  H7   O04  N03  105.82  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
 FBJ  CONST_01  O04  N03  C02  C05   180.00   0.0  0
 FBJ  CONST_03  O04  N03  C02  O01     0.00   0.0  0
 FBJ  Var_01    C08  C07  C06  C05    11.78  30.0  1
 FBJ  Var_02    C07  C08  C09  C05    19.15  30.0  1
 FBJ  Var_03    C09  C08  C07  C06   -18.89  30.0  1
 FBJ  Var_04    C08  C09  C05  C06   -12.70  30.0  1
 FBJ  Var_05    C09  C05  C06  C07     0.61  30.0  1
 FBJ  Var_06    N03  C02  C05  C06  -177.61  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
 FBJ  plan-1  C02  0.020
 FBJ  plan-1  C05  0.020
 FBJ  plan-1  N03  0.020
 FBJ  plan-1  O01  0.020
 FBJ  plan-1  O04  0.020
 FBJ  plan-1  H6   0.020

