# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 09:20:08 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)\C=C\c1ccc(Cl)cc1
#
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
 GB5  GB5  (2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide  ligand  21  13  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GB5
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
 GB5  O12   O   O     0  -0.477   2.0569  -1.4047  -4.3608
 GB5  C11   C   C     0   0.540   1.0439  -0.9750  -3.8331
 GB5  N13   N   NH1   0  -0.392  -0.0545  -0.6072  -4.5259
 GB5  O14   O   OH1   0  -0.540   0.0016  -0.5047  -5.8807
 GB5  C10   C   C1    0  -0.427   0.8653  -0.8324  -2.3714
 GB5  C9    C   C1    0  -0.232   1.8363  -1.2014  -1.5319
 GB5  C1    C   CR6   0   0.163   1.8106  -1.1194  -0.0753
 GB5  C2    C   CR16  0  -0.321   0.7143  -0.6370   0.6458
 GB5  C3    C   CR16  0  -0.185   0.7396  -0.5757   2.0265
 GB5  C4    C   CR6   0  -0.052   1.8743  -1.0014   2.7055
 GB5  CL1   CL  CL    0  -0.118   1.9083  -0.9241   4.4333
 GB5  C5    C   CR16  0  -0.197   2.9763  -1.4863   2.0209
 GB5  C6    C   CR16  0  -0.311   2.9346  -1.5413   0.6370
 GB5  HN13  H   HNH1  0   0.416  -0.8231  -0.1122  -4.0968
 GB5  HO14  H   HOH1  0   0.479  -0.3593  -1.3300  -6.2298
 GB5  H10   H   H     0   0.276  -0.0706  -0.4194  -2.0112
 GB5  H9    H   H     0   0.266   2.7489  -1.6080  -1.9568
 GB5  H2    H   HCR6  0   0.268  -0.1773  -0.3014   0.1333
 GB5  H3    H   HCR6  0   0.286  -0.1165  -0.1991   2.5690
 GB5  H5    H   HCR6  0   0.285   3.8564  -1.8185   2.5538
 GB5  H6    H   HCR6  0   0.271   3.7960  -1.9214   0.1021

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
 GB5  O12  C11   double    1.220  0.020  1.220
 GB5  C11  C10   single    1.479  0.020  1.479
 GB5  C11  N13   single    1.350  0.020  1.350
 GB5  N13  O14   single    1.360  0.020  1.360
 GB5  N13  HN13  single    0.890  0.020  1.040
 GB5  O14  HO14  single    0.850  0.020  0.980
 GB5  C10  C9    double    1.336  0.020  1.336
 GB5  C10  H10   single    0.930  0.020  1.080
 GB5  C9   C1    single    1.459  0.020  1.459
 GB5  C9   H9    single    0.930  0.020  1.080
 GB5  C1   C6    aromatic  1.396  0.020  1.396
 GB5  C1   C2    aromatic  1.398  0.020  1.398
 GB5  C2   C3    aromatic  1.382  0.020  1.382
 GB5  C2   H2    single    0.930  0.020  1.080
 GB5  C3   C4    aromatic  1.389  0.020  1.389
 GB5  C3   H3    single    0.930  0.020  1.080
 GB5  C4   C5    aromatic  1.385  0.020  1.385
 GB5  C4   CL1   single    1.730  0.020  1.730
 GB5  C5   C6    aromatic  1.386  0.020  1.386
 GB5  C5   H5    single    0.930  0.020  1.080
 GB5  C6   H6    single    0.930  0.020  1.080

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
 GB5  C10   C11  N13  112.50  3.000
 GB5  N13   C11  O12  123.34  3.000
 GB5  C10   C11  O12  124.15  3.000
 GB5  HN13  N13  O14  114.69  3.000
 GB5  HN13  N13  C11  122.34  3.000
 GB5  O14   N13  C11  119.89  3.000
 GB5  HO14  O14  N13  106.27  3.000
 GB5  H10   C10  C9   121.58  3.000
 GB5  H10   C10  C11  117.97  3.000
 GB5  C9    C10  C11  120.44  3.000
 GB5  H9    C9   C1   115.25  3.000
 GB5  H9    C9   C10  117.94  3.000
 GB5  C1    C9   C10  126.81  3.000
 GB5  C6    C1   C2   118.20  3.000
 GB5  C2    C1   C9   123.24  3.000
 GB5  C6    C1   C9   118.57  3.000
 GB5  H2    C2   C3   118.33  3.000
 GB5  H2    C2   C1   120.60  3.000
 GB5  C3    C2   C1   121.07  3.000
 GB5  H3    C3   C4   120.54  3.000
 GB5  H3    C3   C2   120.14  3.000
 GB5  C4    C3   C2   119.31  3.000
 GB5  C5    C4   CL1  119.59  3.000
 GB5  CL1   C4   C3   119.38  3.000
 GB5  C5    C4   C3   121.03  3.000
 GB5  H5    C5   C6   120.31  3.000
 GB5  H5    C5   C4   120.77  3.000
 GB5  C6    C5   C4   118.93  3.000
 GB5  H6    C6   C5   118.91  3.000
 GB5  H6    C6   C1   119.64  3.000
 GB5  C5    C6   C1   121.46  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
 GB5  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 GB5  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 GB5  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 GB5  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 GB5  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 GB5  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 GB5  CONST_07  C5    C6   C1   C9    180.00   0.0  0
 GB5  CONST_08  C3    C2   C1   C9    180.00   0.0  0
 GB5  CONST_09  CL1   C4   C3   C2    180.00   0.0  0
 GB5  CONST_10  C6    C5   C4   CL1   180.00   0.0  0
 GB5  CONST_11  H5    C5   C6   C1    180.00   0.0  0
 GB5  CONST_12  H3    C3   C2   C1    180.00   0.0  0
 GB5  CONST_13  H6    C6   C1   C2    180.00   0.0  0
 GB5  CONST_14  H2    C2   C3   C4    180.00   0.0  0
 GB5  CONST_15  O14   N13  C11  O12     0.00   0.0  0
 GB5  CONST_16  C10   C11  N13  O14   180.00   0.0  0
 GB5  CONST_17  HN13  N13  C11  O12   180.00   0.0  0
 GB5  Var_01    C6    C1   C9   C10  -179.23  30.0  2
 GB5  Var_02    C1    C9   C10  C11   179.82   0.0  2
 GB5  Var_03    C9    C10  C11  O12    -1.05  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
 GB5  plan-1  C9    0.020
 GB5  plan-1  C1    0.020
 GB5  plan-1  C2    0.020
 GB5  plan-1  C3    0.020
 GB5  plan-1  C4    0.020
 GB5  plan-1  CL1   0.020
 GB5  plan-1  C5    0.020
 GB5  plan-1  C6    0.020
 GB5  plan-1  H2    0.020
 GB5  plan-1  H3    0.020
 GB5  plan-1  H5    0.020
 GB5  plan-1  H6    0.020
 GB5  plan-2  O12   0.020
 GB5  plan-2  C11   0.020
 GB5  plan-2  N13   0.020
 GB5  plan-2  O14   0.020
 GB5  plan-2  C10   0.020
 GB5  plan-2  HN13  0.020
 GB5  plan-3  C11   0.020
 GB5  plan-3  C10   0.020
 GB5  plan-3  C9    0.020
 GB5  plan-3  C1    0.020
 GB5  plan-3  H10   0.020
 GB5  plan-3  H9    0.020

