# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 00:19:59 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 4-heptylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCc1ccc(cc1)C(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
 EJV  EJV  '4-heptylbenzoic acid     '  ligand  36  16  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EJV
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
 EJV  C10  C  CR16  0  -0.239   2.9104   1.2372   0.0285
 EJV  C13  C  CR16  0  -0.296   1.5792  -1.0382  -0.8129
 EJV  C01  C  CH3   0  -0.662  -7.8251  -0.1550   0.6244
 EJV  C02  C  CH2   0  -0.418  -6.3746  -0.2363   1.0793
 EJV  C03  C  CH2   0  -0.406  -5.3816   0.0178  -0.0488
 EJV  C04  C  CH2   0  -0.412  -3.9290  -0.0551   0.4046
 EJV  C05  C  CH2   0  -0.416  -2.9305   0.1746  -0.7236
 EJV  C06  C  CH2   0  -0.412  -1.4838   0.1001  -0.2535
 EJV  C07  C  CH2   0  -0.507  -0.4778   0.2904  -1.3920
 EJV  C08  C  CR6   0   0.143   0.9370   0.1956  -0.9016
 EJV  C09  C  CR16  0  -0.299   1.6241   1.3304  -0.4730
 EJV  C11  C  CR6   0  -0.101   3.5452  -0.0005   0.1145
 EJV  C12  C  CR16  0  -0.243   2.8664  -1.1416  -0.3129
 EJV  C14  C  C     0   0.528   4.9223  -0.0518   0.6564
 EJV  O15  O  OH1   0  -0.595   5.4331  -1.2762   0.6687
 EJV  O16  O  O     0  -0.443   5.5290   0.9170   1.0498
 EJV  H1   H  HCR6  0   0.262   3.4244   2.1330   0.3504
 EJV  H2   H  HCR6  0   0.255   1.0658  -1.9334  -1.1422
 EJV  H3   H  HCH3  0   0.226  -8.5143  -0.3541   1.4460
 EJV  H4   H  HCH3  0   0.216  -8.0601   0.8352   0.2295
 EJV  H5   H  HCH3  0   0.215  -8.0341  -0.8808  -0.1639
 EJV  H6   H  HCH2  0   0.210  -6.2017   0.4875   1.8816
 EJV  H7   H  HCH2  0   0.210  -6.1818  -1.2221   1.5139
 EJV  H8   H  HCH2  0   0.206  -5.5503  -0.7109  -0.8494
 EJV  H9   H  HCH2  0   0.206  -5.5779   1.0023  -0.4877
 EJV  H10  H  HCH2  0   0.208  -3.7585   0.6831   1.1957
 EJV  H11  H  HCH2  0   0.208  -3.7396  -1.0346   0.8571
 EJV  H12  H  HCH2  0   0.211  -3.0957  -0.5687  -1.5110
 EJV  H13  H  HCH2  0   0.212  -3.1163   1.1519  -1.1820
 EJV  H14  H  HCH2  0   0.223  -1.3066   0.8597   0.5147
 EJV  H15  H  HCH2  0   0.222  -1.3044  -0.8683   0.2243
 EJV  H16  H  HCH2  0   0.242  -0.6549  -0.4677  -2.1592
 EJV  H17  H  HCH2  0   0.242  -0.6427   1.2635  -1.8617
 EJV  H18  H  HCR6  0   0.254   1.1470   2.3008  -0.5389
 EJV  H19  H  HCR6  0   0.264   3.3318  -2.1162  -0.2594
 EJV  H20  H  HOH1  0   0.486   6.3310  -1.2530   1.0311

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
 EJV  O16  C14  double    1.209  0.020  1.209
 EJV  C12  C13  aromatic  1.385  0.020  1.385
 EJV  C12  C11  aromatic  1.395  0.020  1.395
 EJV  C14  O15  single    1.327  0.020  1.327
 EJV  C14  C11  single    1.481  0.020  1.481
 EJV  C13  C08  aromatic  1.394  0.020  1.394
 EJV  C11  C10  aromatic  1.394  0.020  1.394
 EJV  C08  C07  single    1.500  0.020  1.500
 EJV  C08  C09  aromatic  1.394  0.020  1.394
 EJV  C10  C09  aromatic  1.384  0.020  1.384
 EJV  C07  C06  single    1.531  0.020  1.531
 EJV  C06  C05  single    1.523  0.020  1.523
 EJV  C05  C04  single    1.524  0.020  1.524
 EJV  C04  C03  single    1.523  0.020  1.523
 EJV  C03  C02  single    1.524  0.020  1.524
 EJV  C02  C01  single    1.522  0.020  1.522
 EJV  C10  H1   single    0.930  0.020  1.080
 EJV  C13  H2   single    0.930  0.020  1.080
 EJV  C01  H3   single    0.970  0.020  1.090
 EJV  C01  H4   single    0.970  0.020  1.090
 EJV  C01  H5   single    0.970  0.020  1.090
 EJV  C02  H6   single    0.970  0.020  1.090
 EJV  C02  H7   single    0.970  0.020  1.090
 EJV  C03  H8   single    0.970  0.020  1.090
 EJV  C03  H9   single    0.970  0.020  1.090
 EJV  C04  H10  single    0.970  0.020  1.090
 EJV  C04  H11  single    0.970  0.020  1.090
 EJV  C05  H12  single    0.970  0.020  1.090
 EJV  C05  H13  single    0.970  0.020  1.090
 EJV  C06  H14  single    0.970  0.020  1.090
 EJV  C06  H15  single    0.970  0.020  1.090
 EJV  C07  H16  single    0.970  0.020  1.090
 EJV  C07  H17  single    0.970  0.020  1.090
 EJV  C09  H18  single    0.930  0.020  1.080
 EJV  C12  H19  single    0.930  0.020  1.080
 EJV  O15  H20  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
 EJV  H1   C10  C11  120.04  3.000
 EJV  H1   C10  C09  119.59  3.000
 EJV  C11  C10  C09  120.37  3.000
 EJV  H2   C13  C12  119.25  3.000
 EJV  H2   C13  C08  119.59  3.000
 EJV  C12  C13  C08  121.15  3.000
 EJV  H5   C01  H4   107.50  3.000
 EJV  H5   C01  H3   107.55  3.000
 EJV  H4   C01  H3   107.58  3.000
 EJV  H5   C01  C02  111.26  3.000
 EJV  H4   C01  C02  111.21  3.000
 EJV  H3   C01  C02  111.54  3.000
 EJV  H7   C02  H6   106.07  3.000
 EJV  H7   C02  C03  109.23  3.000
 EJV  H6   C02  C03  109.23  3.000
 EJV  H7   C02  C01  109.55  3.000
 EJV  H6   C02  C01  109.53  3.000
 EJV  C03  C02  C01  112.99  3.000
 EJV  H9   C03  H8   106.10  3.000
 EJV  H9   C03  C04  109.45  3.000
 EJV  H8   C03  C04  109.42  3.000
 EJV  H9   C03  C02  109.24  3.000
 EJV  H8   C03  C02  109.25  3.000
 EJV  C04  C03  C02  113.14  3.000
 EJV  H11  C04  H10  106.10  3.000
 EJV  H11  C04  C05  109.10  3.000
 EJV  H10  C04  C05  109.33  3.000
 EJV  H11  C04  C03  109.30  3.000
 EJV  H10  C04  C03  109.34  3.000
 EJV  C05  C04  C03  113.40  3.000
 EJV  H13  C05  H12  106.20  3.000
 EJV  H13  C05  C06  109.51  3.000
 EJV  H12  C05  C06  109.39  3.000
 EJV  H13  C05  C04  109.46  3.000
 EJV  H12  C05  C04  109.33  3.000
 EJV  C06  C05  C04  112.74  3.000
 EJV  H15  C06  H14  106.32  3.000
 EJV  H15  C06  C07  109.08  3.000
 EJV  H14  C06  C07  109.22  3.000
 EJV  H15  C06  C05  109.49  3.000
 EJV  H14  C06  C05  109.66  3.000
 EJV  C07  C06  C05  112.86  3.000
 EJV  H17  C07  H16  106.94  3.000
 EJV  H17  C07  C08  109.81  3.000
 EJV  H16  C07  C08  109.78  3.000
 EJV  H17  C07  C06  109.33  3.000
 EJV  H16  C07  C06  109.22  3.000
 EJV  C08  C07  C06  111.63  3.000
 EJV  C09  C08  C07  120.92  3.000
 EJV  C09  C08  C13  118.29  3.000
 EJV  C07  C08  C13  120.74  3.000
 EJV  H18  C09  C08  119.56  3.000
 EJV  H18  C09  C10  119.46  3.000
 EJV  C08  C09  C10  120.98  3.000
 EJV  C14  C11  C12  122.44  3.000
 EJV  C14  C11  C10  118.48  3.000
 EJV  C12  C11  C10  119.07  3.000
 EJV  H19  C12  C11  120.84  3.000
 EJV  H19  C12  C13  119.03  3.000
 EJV  C11  C12  C13  120.13  3.000
 EJV  O16  C14  O15  122.91  3.000
 EJV  O15  C14  C11  113.16  3.000
 EJV  O16  C14  C11  123.92  3.000
 EJV  H20  O15  C14  109.77  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
 EJV  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 EJV  CONST_02  C13  C08  C09  C10     0.00   0.0  0
 EJV  CONST_03  C11  C12  C13  C08     0.00   0.0  0
 EJV  CONST_04  C11  C10  C09  C08     0.00   0.0  0
 EJV  CONST_05  C12  C13  C08  C09     0.00   0.0  0
 EJV  CONST_06  C12  C11  C10  C09     0.00   0.0  0
 EJV  CONST_07  C07  C08  C09  C10   180.00   0.0  0
 EJV  CONST_08  C14  C11  C12  C13   180.00   0.0  0
 EJV  CONST_09  C12  C13  C08  C07   180.00   0.0  0
 EJV  CONST_10  C14  C11  C10  C09   180.00   0.0  0
 EJV  CONST_11  H19  C12  C11  C10   180.00   0.0  0
 EJV  CONST_12  H18  C09  C08  C13   180.00   0.0  0
 EJV  CONST_13  H1   C10  C09  C08   180.00   0.0  0
 EJV  CONST_14  H2   C13  C08  C09   180.00   0.0  0
 EJV  CONST_15  H20  O15  C14  C11   180.00   0.0  0
 EJV  Var_01    O16  C14  C11  C10     1.10  30.0  3
 EJV  Var_02    C06  C07  C08  C13    86.92  30.0  2
 EJV  Var_03    C08  C07  C06  C05  -179.32  30.0  2
 EJV  Var_04    C04  C03  C02  C01   179.68  30.0  1
 EJV  Var_05    C05  C04  C03  C02   179.02  30.0  2
 EJV  Var_06    C06  C05  C04  C03   179.93  30.0  1
 EJV  Var_07    C07  C06  C05  C04   178.35  30.0  2
 EJV  Var_08    H3   C01  C02  C03   179.21  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
 EJV  plan-1  C10  0.020
 EJV  plan-1  C13  0.020
 EJV  plan-1  C07  0.020
 EJV  plan-1  C08  0.020
 EJV  plan-1  C09  0.020
 EJV  plan-1  C11  0.020
 EJV  plan-1  C12  0.020
 EJV  plan-1  C14  0.020
 EJV  plan-1  H1   0.020
 EJV  plan-1  H2   0.020
 EJV  plan-1  H18  0.020
 EJV  plan-1  H19  0.020
 EJV  plan-2  C11  0.020
 EJV  plan-2  C14  0.020
 EJV  plan-2  O15  0.020
 EJV  plan-2  O16  0.020
 EJV  plan-2  H20  0.020

