# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 19:24:20 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 2-(octanoylamino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(=O)Nc1ccccc1C(O)=O
#
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
 JWH  JWH  '2-(octanoylamino)benzoic acid'  ligand  39  19  .  2021-08-12  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JWH
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
 JWH  C4   C  CR16   0  -0.325   2.9889  -1.9669  -0.1306
 JWH  C14  C  CH2    0  -0.419  -7.4474  -0.1414  -0.0004
 JWH  C5   C  CR6    0   0.341   2.6319  -0.6271   0.0624
 JWH  C6   C  CR6    0  -0.223   3.6451   0.3395   0.2627
 JWH  C11  C  CH2    0  -0.415  -3.5638   0.2889  -0.0553
 JWH  C7   C  C      0   0.463   3.3697   1.8254   0.4797
 JWH  C8   C  C      0   0.548   0.1584  -0.8562  -0.1385
 JWH  C9   C  CH2    0  -0.594  -1.0562   0.0526  -0.1159
 JWH  C10  C  CH2    0  -0.411  -2.3871  -0.6796  -0.0690
 JWH  C12  C  CH2    0  -0.412  -4.9153  -0.4135  -0.0270
 JWH  C13  C  CH2    0  -0.406  -6.0917   0.5546  -0.0109
 JWH  N1   N  NH1    0  -0.770   1.3139  -0.1833   0.0697
 JWH  C3   C  CR16   0  -0.251   4.3213  -2.3460  -0.1282
 JWH  C1   C  CR16   0  -0.284   4.9716  -0.0826   0.2597
 JWH  C15  C  CH3    0  -0.663  -8.6126   0.8386   0.0182
 JWH  C2   C  CR16   0  -0.265   5.3244  -1.4081   0.0668
 JWH  O1   O  OC    -1  -0.563   4.3488   2.5644   0.6477
 JWH  O2   O  O      0  -0.604   2.1681   2.2056   0.4742
 JWH  O3   O  O      0  -0.482   0.0731  -2.0578  -0.3393
 JWH  H4   H  HCR6   0   0.273   2.2262  -2.7127  -0.2817
 JWH  H17  H  HCH2   0   0.210  -7.5266  -0.7906  -0.8782
 JWH  H18  H  HCH2   0   0.210  -7.5087  -0.8023   0.8700
 JWH  H11  H  HCH2   0   0.210  -3.4804   0.9523   0.8128
 JWH  H12  H  HCH2   0   0.210  -3.5110   0.9377  -0.9368
 JWH  H7   H  HCH2   0   0.256  -0.9727   0.7387   0.7330
 JWH  H8   H  HCH2   0   0.268  -1.0130   0.6881  -1.0083
 JWH  H9   H  HCH2   0   0.220  -2.4313  -1.3172   0.8187
 JWH  H10  H  HCH2   0   0.220  -2.4763  -1.3457  -0.9308
 JWH  H13  H  HCH2   0   0.207  -4.9998  -1.0730  -0.8980
 JWH  H14  H  HCH2   0   0.208  -4.9694  -1.0654   0.8521
 JWH  H15  H  HCH2   0   0.206  -6.0304   1.2142  -0.8841
 JWH  H16  H  HCH2   0   0.206  -6.0124   1.2076   0.8657
 JWH  H6   H  HNH1   0   0.426   1.2849   0.8395   0.2272
 JWH  H3   H  HCR6   0   0.253   4.5704  -3.3886  -0.2817
 JWH  H1   H  HCR6   0   0.248   5.7438   0.6590   0.4114
 JWH  H21  H  HCH3   0   0.225  -9.5734   0.3226   0.0204
 JWH  H20  H  HCH3   0   0.216  -8.5769   1.4742   0.9048
 JWH  H19  H  HCH3   0   0.216  -8.5900   1.4917  -0.8561
 JWH  H2   H  HCR6   0   0.246   6.3655  -1.7034   0.0676

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
 JWH  O2   C7   deloc     1.260  0.020  1.260
 JWH  C1   C2   aromatic  1.385  0.020  1.385
 JWH  C1   C6   aromatic  1.392  0.020  1.392
 JWH  C7   C6   single    1.527  0.020  1.527
 JWH  C7   O1   deloc     1.238  0.020  1.238
 JWH  C2   C3   aromatic  1.387  0.020  1.387
 JWH  C6   C5   aromatic  1.415  0.020  1.415
 JWH  C3   C4   aromatic  1.385  0.020  1.385
 JWH  C5   N1   single    1.391  0.020  1.391
 JWH  C5   C4   aromatic  1.400  0.020  1.400
 JWH  N1   C8   single    1.353  0.020  1.353
 JWH  C8   O3   double    1.221  0.020  1.221
 JWH  C8   C9   single    1.517  0.020  1.517
 JWH  C9   C10  single    1.520  0.020  1.520
 JWH  C10  C11  single    1.524  0.020  1.524
 JWH  C11  C12  single    1.523  0.020  1.523
 JWH  C13  C12  single    1.524  0.020  1.524
 JWH  C13  C14  single    1.524  0.020  1.524
 JWH  C14  C15  single    1.523  0.020  1.523
 JWH  C4   H4   single    0.930  0.020  1.080
 JWH  C14  H17  single    0.970  0.020  1.090
 JWH  C14  H18  single    0.970  0.020  1.090
 JWH  C11  H11  single    0.970  0.020  1.090
 JWH  C11  H12  single    0.970  0.020  1.090
 JWH  C9   H7   single    0.970  0.020  1.090
 JWH  C9   H8   single    0.970  0.020  1.090
 JWH  C10  H9   single    0.970  0.020  1.090
 JWH  C10  H10  single    0.970  0.020  1.090
 JWH  C12  H13  single    0.970  0.020  1.090
 JWH  C12  H14  single    0.970  0.020  1.090
 JWH  C13  H15  single    0.970  0.020  1.090
 JWH  C13  H16  single    0.970  0.020  1.090
 JWH  N1   H6   single    0.860  0.020  1.020
 JWH  C3   H3   single    0.930  0.020  1.080
 JWH  C1   H1   single    0.930  0.020  1.080
 JWH  C15  H21  single    0.970  0.020  1.090
 JWH  C15  H20  single    0.970  0.020  1.090
 JWH  C15  H19  single    0.970  0.020  1.090
 JWH  C2   H2   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
 JWH  H4   C4   C3   119.46  3.000
 JWH  H4   C4   C5   120.09  3.000
 JWH  C3   C4   C5   120.46  3.000
 JWH  H18  C14  H17  105.99  3.000
 JWH  H18  C14  C15  109.64  3.000
 JWH  H17  C14  C15  109.64  3.000
 JWH  H18  C14  C13  109.33  3.000
 JWH  H17  C14  C13  109.25  3.000
 JWH  C15  C14  C13  112.77  3.000
 JWH  N1   C5   C6   117.39  3.000
 JWH  N1   C5   C4   123.21  3.000
 JWH  C6   C5   C4   119.40  3.000
 JWH  C1   C6   C7   117.86  3.000
 JWH  C7   C6   C5   123.78  3.000
 JWH  C1   C6   C5   118.36  3.000
 JWH  H12  C11  H11  105.97  3.000
 JWH  H12  C11  C12  109.31  3.000
 JWH  H11  C11  C12  109.39  3.000
 JWH  H12  C11  C10  109.37  3.000
 JWH  H11  C11  C10  109.46  3.000
 JWH  C12  C11  C10  113.09  3.000
 JWH  O2   C7   O1   125.06  3.000
 JWH  O1   C7   C6   117.23  3.000
 JWH  O2   C7   C6   117.71  3.000
 JWH  O3   C8   N1   125.04  3.000
 JWH  O3   C8   C9   122.40  3.000
 JWH  N1   C8   C9   112.55  3.000
 JWH  H8   C9   H7   105.36  3.000
 JWH  H8   C9   C10  109.81  3.000
 JWH  H7   C9   C10  110.18  3.000
 JWH  H8   C9   C8   107.67  3.000
 JWH  H7   C9   C8   109.02  3.000
 JWH  C10  C9   C8   114.39  3.000
 JWH  H10  C10  H9   106.34  3.000
 JWH  H10  C10  C9   109.93  3.000
 JWH  H9   C10  C9   109.95  3.000
 JWH  H10  C10  C11  109.35  3.000
 JWH  H9   C10  C11  109.38  3.000
 JWH  C9   C10  C11  111.73  3.000
 JWH  H14  C12  H13  106.01  3.000
 JWH  H14  C12  C13  109.36  3.000
 JWH  H13  C12  C13  109.34  3.000
 JWH  H14  C12  C11  109.45  3.000
 JWH  H13  C12  C11  109.34  3.000
 JWH  C13  C12  C11  113.09  3.000
 JWH  H16  C13  H15  105.94  3.000
 JWH  H16  C13  C12  109.34  3.000
 JWH  H15  C13  C12  109.32  3.000
 JWH  H16  C13  C14  109.32  3.000
 JWH  H15  C13  C14  109.27  3.000
 JWH  C12  C13  C14  113.38  3.000
 JWH  H6   N1   C8   119.39  3.000
 JWH  H6   N1   C5   110.03  3.000
 JWH  C8   N1   C5   130.52  3.000
 JWH  H3   C3   C2   120.31  3.000
 JWH  H3   C3   C4   118.97  3.000
 JWH  C2   C3   C4   120.72  3.000
 JWH  H1   C1   C2   119.61  3.000
 JWH  H1   C1   C6   118.18  3.000
 JWH  C2   C1   C6   122.22  3.000
 JWH  H19  C15  H20  107.55  3.000
 JWH  H19  C15  H21  107.63  3.000
 JWH  H20  C15  H21  107.62  3.000
 JWH  H19  C15  C14  111.07  3.000
 JWH  H20  C15  C14  111.08  3.000
 JWH  H21  C15  C14  111.70  3.000
 JWH  H2   C2   C1   120.40  3.000
 JWH  H2   C2   C3   120.75  3.000
 JWH  C1   C2   C3   118.85  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
 JWH  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 JWH  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 JWH  CONST_03  C2   C1   C6   C5      0.00   0.0  0
 JWH  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 JWH  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 JWH  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 JWH  CONST_07  C7   C6   C5   C4    180.00   0.0  0
 JWH  CONST_08  C2   C1   C6   C7    180.00   0.0  0
 JWH  CONST_09  C1   C6   C5   N1    180.00   0.0  0
 JWH  CONST_10  C3   C4   C5   N1    180.00   0.0  0
 JWH  CONST_11  H2   C2   C3   C4    180.00   0.0  0
 JWH  CONST_12  H1   C1   C6   C5    180.00   0.0  0
 JWH  CONST_13  H3   C3   C4   C5    180.00   0.0  0
 JWH  CONST_14  H4   C4   C5   C6    180.00   0.0  0
 JWH  CONST_15  C8   N1   C5   C4      0.00   0.0  0
 JWH  CONST_16  C8   N1   C5   C6    180.00   0.0  0
 JWH  CONST_17  H6   N1   C5   C4    180.00   0.0  0
 JWH  CONST_18  O3   C8   N1   C5      0.00   0.0  0
 JWH  CONST_19  C9   C8   N1   C5    180.00   0.0  0
 JWH  Var_01    O2   C7   C6   C5     -0.26  30.0  3
 JWH  Var_02    C11  C12  C13  C14   179.27  30.0  3
 JWH  Var_03    C8   C9   C10  C11  -179.71  30.0  1
 JWH  Var_04    C12  C11  C10  C9    179.24  30.0  3
 JWH  Var_05    N1   C8   C9   C10  -168.50  30.0  1
 JWH  Var_06    C13  C12  C11  C10   179.91  30.0  3
 JWH  Var_07    C15  C14  C13  C12   179.89  30.0  3
 JWH  Var_08    H21  C15  C14  C13   179.71  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
 JWH  plan-1  C4  0.020
 JWH  plan-1  C5  0.020
 JWH  plan-1  C6  0.020
 JWH  plan-1  C7  0.020
 JWH  plan-1  N1  0.020
 JWH  plan-1  C3  0.020
 JWH  plan-1  C1  0.020
 JWH  plan-1  C2  0.020
 JWH  plan-1  H4  0.020
 JWH  plan-1  H3  0.020
 JWH  plan-1  H1  0.020
 JWH  plan-1  H2  0.020
 JWH  plan-2  C5  0.020
 JWH  plan-2  C8  0.020
 JWH  plan-2  C9  0.020
 JWH  plan-2  N1  0.020
 JWH  plan-2  O3  0.020
 JWH  plan-2  H6  0.020
 JWH  plan-3  C6  0.020
 JWH  plan-3  C7  0.020
 JWH  plan-3  O1  0.020
 JWH  plan-3  O2  0.020

