# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 15:43:28 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 7-phenylheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCCCc1ccccc1
#
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
 XXC  XXC  '7-phenylheptanoic acid   '  ligand  33  15  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_XXC
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
 XXC  O2   O  O     0  -0.446  -5.7856  -1.0424   0.0054
 XXC  C10  C  C     0   0.549  -5.5179   0.1328  -0.0364
 XXC  O1   O  OH1   0  -0.599  -6.4481   1.0833  -0.0860
 XXC  C6   C  CH2   0  -0.580  -4.1298   0.7089  -0.0399
 XXC  C4   C  CH2   0  -0.418  -3.0258  -0.3340   0.0165
 XXC  C2   C  CH2   0  -0.416  -1.6441   0.3085   0.0030
 XXC  C1   C  CH2   0  -0.417  -0.5153  -0.7111   0.0782
 XXC  C3   C  CH2   0  -0.412   0.8665  -0.0726   0.0221
 XXC  C5   C  CH2   0  -0.504   1.9945  -1.0982   0.1473
 XXC  C7   C  CR6   0   0.141   3.3576  -0.4719   0.0474
 XXC  C9   C  CR16  0  -0.309   3.8687   0.2870   1.1004
 XXC  C12  C  CR16  0  -0.240   5.1111   0.8974   1.0033
 XXC  C13  C  CR16  0  -0.276   5.8691   0.7571  -0.1534
 XXC  C11  C  CR16  0  -0.239   5.3732   0.0026  -1.2076
 XXC  C8   C  CR16  0  -0.323   4.1271  -0.6044  -1.1056
 XXC  H1   H  HOH1  0   0.478  -7.3304   0.6831  -0.0835
 XXC  H2   H  HCH2  0   0.275  -4.0242   1.3314  -0.9346
 XXC  H3   H  HCH2  0   0.275  -4.0466   1.4008   0.8043
 XXC  H4   H  HCH2  0   0.225  -3.1350  -0.9438   0.9176
 XXC  H5   H  HCH2  0   0.225  -3.1167  -1.0177  -0.8319
 XXC  H6   H  HCH2  0   0.213  -1.5321   0.9107  -0.9054
 XXC  H7   H  HCH2  0   0.214  -1.5562   1.0077   0.8417
 XXC  H8   H  HCH2  0   0.213  -0.6111  -1.2927   1.0018
 XXC  H9   H  HCH2  0   0.213  -0.6170  -1.4282  -0.7435
 XXC  H10  H  HCH2  0   0.220   0.9774   0.4767  -0.9186
 XXC  H11  H  HCH2  0   0.219   0.9620   0.6688   0.8222
 XXC  H12  H  HCH2  0   0.236   1.8962  -1.6189   1.1047
 XXC  H13  H  HCH2  0   0.236   1.8813  -1.8564  -0.6319
 XXC  H14  H  HCR6  0   0.245   3.2862   0.3988   2.0085
 XXC  H15  H  HCR6  0   0.252   5.4903   1.4820   1.8320
 XXC  H16  H  HCR6  0   0.252   6.8391   1.2311  -0.2309
 XXC  H17  H  HCR6  0   0.252   5.9575  -0.1155  -2.1116
 XXC  H18  H  HCR6  0   0.244   3.7480  -1.1930  -1.9334

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
 XXC  O2   C10  double    1.206  0.020  1.206
 XXC  C11  C8   aromatic  1.390  0.020  1.390
 XXC  C11  C13  aromatic  1.388  0.020  1.388
 XXC  C8   C7   aromatic  1.392  0.020  1.392
 XXC  C4   C6   single    1.520  0.020  1.520
 XXC  C4   C2   single    1.524  0.020  1.524
 XXC  C10  C6   single    1.503  0.020  1.503
 XXC  C10  O1   single    1.331  0.020  1.331
 XXC  C13  C12  aromatic  1.390  0.020  1.390
 XXC  C2   C1   single    1.523  0.020  1.523
 XXC  C7   C5   single    1.503  0.020  1.503
 XXC  C7   C9   aromatic  1.395  0.020  1.395
 XXC  C1   C3   single    1.523  0.020  1.523
 XXC  C12  C9   aromatic  1.388  0.020  1.388
 XXC  C5   C3   single    1.530  0.020  1.530
 XXC  O1   H1   single    0.850  0.020  0.980
 XXC  C6   H2   single    0.970  0.020  1.090
 XXC  C6   H3   single    0.970  0.020  1.090
 XXC  C4   H4   single    0.970  0.020  1.090
 XXC  C4   H5   single    0.970  0.020  1.090
 XXC  C2   H6   single    0.970  0.020  1.090
 XXC  C2   H7   single    0.970  0.020  1.090
 XXC  C1   H8   single    0.970  0.020  1.090
 XXC  C1   H9   single    0.970  0.020  1.090
 XXC  C3   H10  single    0.970  0.020  1.090
 XXC  C3   H11  single    0.970  0.020  1.090
 XXC  C5   H12  single    0.970  0.020  1.090
 XXC  C5   H13  single    0.970  0.020  1.090
 XXC  C9   H14  single    0.930  0.020  1.080
 XXC  C12  H15  single    0.930  0.020  1.080
 XXC  C13  H16  single    0.930  0.020  1.080
 XXC  C11  H17  single    0.930  0.020  1.080
 XXC  C8   H18  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
 XXC  C6   C10  O1   111.82  3.000
 XXC  O1   C10  O2   122.83  3.000
 XXC  C6   C10  O2   125.36  3.000
 XXC  H1   O1   C10  109.96  3.000
 XXC  H3   C6   H2   105.28  3.000
 XXC  H3   C6   C4   110.48  3.000
 XXC  H2   C6   C4   110.51  3.000
 XXC  H3   C6   C10  108.10  3.000
 XXC  H2   C6   C10  107.99  3.000
 XXC  C4   C6   C10  114.06  3.000
 XXC  H5   C4   H4   106.40  3.000
 XXC  H5   C4   C2   109.40  3.000
 XXC  H4   C4   C2   109.45  3.000
 XXC  H5   C4   C6   109.87  3.000
 XXC  H4   C4   C6   109.92  3.000
 XXC  C2   C4   C6   111.65  3.000
 XXC  H7   C2   H6   106.01  3.000
 XXC  H7   C2   C1   109.27  3.000
 XXC  H6   C2   C1   109.46  3.000
 XXC  H7   C2   C4   109.58  3.000
 XXC  H6   C2   C4   109.37  3.000
 XXC  C1   C2   C4   112.91  3.000
 XXC  H9   C1   H8   106.07  3.000
 XXC  H9   C1   C3   109.33  3.000
 XXC  H8   C1   C3   109.44  3.000
 XXC  H9   C1   C2   109.42  3.000
 XXC  H8   C1   C2   109.40  3.000
 XXC  C3   C1   C2   112.94  3.000
 XXC  H11  C3   H10  106.22  3.000
 XXC  H11  C3   C5   109.26  3.000
 XXC  H10  C3   C5   109.39  3.000
 XXC  H11  C3   C1   109.63  3.000
 XXC  H10  C3   C1   109.50  3.000
 XXC  C5   C3   C1   112.63  3.000
 XXC  H13  C5   H12  106.52  3.000
 XXC  H13  C5   C7   109.60  3.000
 XXC  H12  C5   C7   109.75  3.000
 XXC  H13  C5   C3   109.29  3.000
 XXC  H12  C5   C3   108.93  3.000
 XXC  C7   C5   C3   112.57  3.000
 XXC  C8   C7   C9   118.32  3.000
 XXC  C9   C7   C5   120.57  3.000
 XXC  C8   C7   C5   121.09  3.000
 XXC  H14  C9   C12  119.61  3.000
 XXC  H14  C9   C7   119.43  3.000
 XXC  C12  C9   C7   120.96  3.000
 XXC  H15  C12  C13  120.03  3.000
 XXC  H15  C12  C9   119.83  3.000
 XXC  C13  C12  C9   120.14  3.000
 XXC  H16  C13  C11  120.26  3.000
 XXC  H16  C13  C12  120.27  3.000
 XXC  C11  C13  C12  119.48  3.000
 XXC  H17  C11  C8   119.83  3.000
 XXC  H17  C11  C13  120.04  3.000
 XXC  C8   C11  C13  120.13  3.000
 XXC  H18  C8   C11  119.64  3.000
 XXC  H18  C8   C7   119.38  3.000
 XXC  C11  C8   C7   120.97  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
 XXC  CONST_01  C13  C11  C8   C7      0.00   0.0  0
 XXC  CONST_02  C13  C12  C9   C7      0.00   0.0  0
 XXC  CONST_03  C11  C8   C7   C9      0.00   0.0  0
 XXC  CONST_04  C11  C13  C12  C9      0.00   0.0  0
 XXC  CONST_05  C8   C11  C13  C12     0.00   0.0  0
 XXC  CONST_06  C8   C7   C9   C12     0.00   0.0  0
 XXC  CONST_07  C11  C8   C7   C5    180.00   0.0  0
 XXC  CONST_08  C12  C9   C7   C5    180.00   0.0  0
 XXC  CONST_09  H17  C11  C8   C7    180.00   0.0  0
 XXC  CONST_10  H15  C12  C9   C7    180.00   0.0  0
 XXC  CONST_11  H18  C8   C7   C9    180.00   0.0  0
 XXC  CONST_12  H16  C13  C12  C9    180.00   0.0  0
 XXC  CONST_13  H14  C9   C12  C13   180.00   0.0  0
 XXC  CONST_14  H1   O1   C10  O2      0.00   0.0  0
 XXC  Var_01    C8   C7   C5   C3   -105.05  30.0  2
 XXC  Var_02    C7   C5   C3   C1    178.16  30.0  1
 XXC  Var_03    C4   C6   C10  O2     -0.05  30.0  3
 XXC  Var_04    C2   C4   C6   C10   179.71  30.0  2
 XXC  Var_05    C1   C2   C4   C6    179.21  30.0  3
 XXC  Var_06    C3   C1   C2   C4    178.25  30.0  3
 XXC  Var_07    C5   C3   C1   C2    177.99  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
 XXC  plan-1  C5   0.020
 XXC  plan-1  C7   0.020
 XXC  plan-1  C9   0.020
 XXC  plan-1  C12  0.020
 XXC  plan-1  C13  0.020
 XXC  plan-1  C11  0.020
 XXC  plan-1  C8   0.020
 XXC  plan-1  H14  0.020
 XXC  plan-1  H15  0.020
 XXC  plan-1  H16  0.020
 XXC  plan-1  H17  0.020
 XXC  plan-1  H18  0.020
 XXC  plan-2  O2   0.020
 XXC  plan-2  C10  0.020
 XXC  plan-2  O1   0.020
 XXC  plan-2  C6   0.020
 XXC  plan-2  H1   0.020

