# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 09:04:51 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CO)NC(=O)c1cccc(Cl)c1
#
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
 JOV  JOV  3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide  ligand  29  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JOV
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
 JOV  C10   C   CR16  0  -0.261  -1.6674   1.9843   0.3036
 JOV  C13   C   CR6   0  -0.023  -2.8328  -0.4254  -0.3711
 JOV  C01   C   CH3   0  -0.644   3.4578   0.8023   1.1032
 JOV  C02   C   CT    0   0.084   2.8305  -0.0292  -0.0164
 JOV  C03   C   CH3   0  -0.656   3.3528   0.4061  -1.3842
 JOV  C04   C   CH2   0  -0.161   3.1193  -1.5217   0.2001
 JOV  O05   O   OH1   0  -0.662   4.5051  -1.7323   0.2186
 JOV  N06   N   NH1   0  -0.675   1.3666   0.0530   0.0341
 JOV  C07   C   C     0   0.544   0.6145   1.1389  -0.2069
 JOV  O08   O   O     0  -0.482   1.0545   2.2427  -0.4928
 JOV  C09   C   CR6   0  -0.032  -0.8672   0.9214  -0.1049
 JOV  C11   C   CR16  0  -0.248  -3.0412   1.8268   0.3915
 JOV  C12   C   CR16  0  -0.212  -3.6373   0.6199   0.0528
 JOV  C14   C   CR16  0  -0.252  -1.4560  -0.2915  -0.4516
 JOV  CL15  CL  CL    0  -0.121  -3.5608  -1.9316  -0.8211
 JOV  H101  H   HCR6  0   0.267  -1.2164   2.9322   0.5635
 JOV  H011  H   HCH3  0   0.226   3.0917   0.4785   2.0789
 JOV  H012  H   HCH3  0   0.235   4.5424   0.7015   1.0965
 JOV  H013  H   HCH3  0   0.239   3.2224   1.8586   0.9837
 JOV  H031  H   HCH3  0   0.237   4.4225   0.2133  -1.4544
 JOV  H032  H   HCH3  0   0.228   2.8546  -0.1452  -2.1832
 JOV  H033  H   HCH3  0   0.243   3.1964   1.4688  -1.5514
 JOV  H041  H   HCH2  0   0.206   2.6553  -1.8347   1.1478
 JOV  H042  H   HCH2  0   0.214   2.6319  -2.0914  -0.6037
 JOV  H051  H   HOH1  0   0.461   4.6632  -2.6758   0.3109
 JOV  H061  H   HNH1  0   0.403   0.8948  -0.7373   0.4465
 JOV  H111  H   HCR6  0   0.275  -3.6594   2.6503   0.7226
 JOV  H121  H   HCR6  0   0.287  -4.7103   0.4992   0.1137
 JOV  H141  H   HCR6  0   0.281  -0.8600  -1.1217  -0.8082

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
 JOV  C03   C02   single    1.527  0.020  1.527
 JOV  C02   C01   single    1.529  0.020  1.529
 JOV  C02   N06   single    1.467  0.020  1.467
 JOV  C02   C04   single    1.536  0.020  1.536
 JOV  O05   C04   single    1.402  0.020  1.402
 JOV  N06   C07   single    1.343  0.020  1.343
 JOV  C07   C09   single    1.501  0.020  1.501
 JOV  C07   O08   double    1.222  0.020  1.222
 JOV  CL15  C13   single    1.732  0.020  1.732
 JOV  C14   C09   aromatic  1.392  0.020  1.392
 JOV  C14   C13   aromatic  1.386  0.020  1.386
 JOV  C09   C10   aromatic  1.392  0.020  1.392
 JOV  C13   C12   aromatic  1.386  0.020  1.386
 JOV  C10   C11   aromatic  1.386  0.020  1.386
 JOV  C12   C11   aromatic  1.388  0.020  1.388
 JOV  C10   H101  single    0.930  0.020  1.080
 JOV  C01   H011  single    0.970  0.020  1.090
 JOV  C01   H012  single    0.970  0.020  1.090
 JOV  C01   H013  single    0.970  0.020  1.090
 JOV  C03   H031  single    0.970  0.020  1.090
 JOV  C03   H032  single    0.970  0.020  1.090
 JOV  C03   H033  single    0.970  0.020  1.090
 JOV  C04   H041  single    0.970  0.020  1.090
 JOV  C04   H042  single    0.970  0.020  1.090
 JOV  O05   H051  single    0.850  0.020  0.980
 JOV  N06   H061  single    0.860  0.020  1.020
 JOV  C11   H111  single    0.930  0.020  1.080
 JOV  C12   H121  single    0.930  0.020  1.080
 JOV  C14   H141  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
 JOV  H101  C10  C11   119.87  3.000
 JOV  H101  C10  C09   120.01  3.000
 JOV  C11   C10  C09   120.12  3.000
 JOV  CL15  C13  C14   119.11  3.000
 JOV  C14   C13  C12   121.46  3.000
 JOV  CL15  C13  C12   119.43  3.000
 JOV  H013  C01  H012  107.72  3.000
 JOV  H013  C01  H011  108.27  3.000
 JOV  H012  C01  H011  108.18  3.000
 JOV  H013  C01  C02   111.01  3.000
 JOV  H012  C01  C02   110.71  3.000
 JOV  H011  C01  C02   110.83  3.000
 JOV  N06   C02  C04   103.72  3.000
 JOV  C04   C02  C03   109.81  3.000
 JOV  N06   C02  C03   110.86  3.000
 JOV  C04   C02  C01   110.37  3.000
 JOV  N06   C02  C01   110.71  3.000
 JOV  C03   C02  C01   111.12  3.000
 JOV  H033  C03  H032  108.39  3.000
 JOV  H033  C03  H031  107.72  3.000
 JOV  H032  C03  H031  108.17  3.000
 JOV  H033  C03  C02   111.54  3.000
 JOV  H032  C03  C02   110.83  3.000
 JOV  H031  C03  C02   110.07  3.000
 JOV  H042  C04  H041  107.18  3.000
 JOV  H042  C04  O05   111.72  3.000
 JOV  H041  C04  O05   111.26  3.000
 JOV  H042  C04  C02   108.50  3.000
 JOV  H041  C04  C02   108.58  3.000
 JOV  O05   C04  C02   109.50  3.000
 JOV  H051  O05  C04   108.14  3.000
 JOV  H061  N06  C07   116.42  3.000
 JOV  H061  N06  C02   115.92  3.000
 JOV  C07   N06  C02   126.73  3.000
 JOV  C09   C07  O08   120.14  3.000
 JOV  O08   C07  N06   124.80  3.000
 JOV  C09   C07  N06   115.06  3.000
 JOV  C14   C09  C07   121.79  3.000
 JOV  C14   C09  C10   119.69  3.000
 JOV  C07   C09  C10   118.48  3.000
 JOV  H111  C11  C12   119.42  3.000
 JOV  H111  C11  C10   119.97  3.000
 JOV  C12   C11  C10   120.61  3.000
 JOV  H121  C12  C11   120.63  3.000
 JOV  H121  C12  C13   120.61  3.000
 JOV  C11   C12  C13   118.77  3.000
 JOV  H141  C14  C09   121.16  3.000
 JOV  H141  C14  C13   119.48  3.000
 JOV  C09   C14  C13   119.34  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
 JOV  CONST_01  C13   C14  C09  C10     0.00   0.0  0
 JOV  CONST_02  C13   C12  C11  C10     0.00   0.0  0
 JOV  CONST_03  C12   C13  C14  C09     0.00   0.0  0
 JOV  CONST_04  C12   C11  C10  C09     0.00   0.0  0
 JOV  CONST_05  C14   C09  C10  C11     0.00   0.0  0
 JOV  CONST_06  C14   C13  C12  C11     0.00   0.0  0
 JOV  CONST_07  C07   C09  C14  C13   180.00   0.0  0
 JOV  CONST_08  C11   C10  C09  C07   180.00   0.0  0
 JOV  CONST_09  CL15  C13  C14  C09   180.00   0.0  0
 JOV  CONST_10  CL15  C13  C12  C11   180.00   0.0  0
 JOV  CONST_11  H141  C14  C09  C10   180.00   0.0  0
 JOV  CONST_12  H121  C12  C11  C10   180.00   0.0  0
 JOV  CONST_13  H111  C11  C12  C13   180.00   0.0  0
 JOV  CONST_14  H101  C10  C11  C12   180.00   0.0  0
 JOV  CONST_15  C09   C07  N06  C02   180.00   0.0  0
 JOV  CONST_16  H061  N06  C07  C09     0.00   0.0  0
 JOV  CONST_17  O08   C07  N06  C02     0.00   0.0  0
 JOV  Var_01    N06   C07  C09  C10   149.35  30.0  2
 JOV  Var_02    C07   N06  C02  C01    67.23  30.0  3
 JOV  Var_03    O05   C04  C02  C01   -59.41  30.0  3
 JOV  Var_04    H031  C03  C02  C01    64.07  30.0  3
 JOV  Var_05    H011  C01  C02  C03  -179.23  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
 JOV  plan-1  C10   0.020
 JOV  plan-1  C13   0.020
 JOV  plan-1  C07   0.020
 JOV  plan-1  C09   0.020
 JOV  plan-1  C11   0.020
 JOV  plan-1  C12   0.020
 JOV  plan-1  C14   0.020
 JOV  plan-1  CL15  0.020
 JOV  plan-1  H101  0.020
 JOV  plan-1  H111  0.020
 JOV  plan-1  H121  0.020
 JOV  plan-1  H141  0.020
 JOV  plan-2  C02   0.020
 JOV  plan-2  N06   0.020
 JOV  plan-2  C07   0.020
 JOV  plan-2  O08   0.020
 JOV  plan-2  C09   0.020
 JOV  plan-2  H061  0.020

