# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:06:19 2022
#   Inital geometry file: a 90 line input string
#   Ligand name: 3-(heptyloxy)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCOc1cccc(c1)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
 AI7  AI7  '3-(heptyloxy)benzoic acid'  ligand  36  17  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AI7
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
 AI7  C1    C  C1     0  -0.401  -5.5708  -4.3524   -7.9574
 AI7  C2    C  C1     0  -0.232  -7.7136  -3.9249   -6.2731
 AI7  C3    C  C1     0  -0.317  -7.9388  -4.1992   -7.6108
 AI7  C4    C  CH2    0  -0.406   0.1146  -3.0287   -1.6782
 AI7  C6    C  CH2    0  -0.455  -2.2390  -3.7454   -4.7076
 AI7  C7    C  C1     0  -0.391  -6.4224  -3.8611   -5.7574
 AI7  C8    C  CH2    0  -0.167  -3.7444  -3.7399   -4.8692
 AI7  C9    C  CH3    0  -0.662   2.0453  -2.6666   -0.0697
 AI7  C10   C  CH2    0  -0.419   1.6250  -3.0586   -1.4798
 AI7  C11   C  C      0   0.405  -5.3417  -4.0776   -6.6087
 AI7  C12   C  CH2    0  -0.412  -0.3134  -3.4084   -3.0905
 AI7  C13   C  CH2    0  -0.424  -1.8242  -3.3882   -3.2846
 AI7  C14   C  C      0  -0.086  -6.8589  -4.4166   -8.4679
 AI7  O15   O  O      0  -0.592  -6.0652  -4.9096  -10.6396
 AI7  O16   O  O2     0  -0.482  -4.0492  -4.0436   -6.2205
 AI7  O17   O  OC    -1  -0.594  -8.2665  -4.7538  -10.3338
 AI7  H1    H  H      0   0.245  -4.7248  -4.5161   -8.6133
 AI7  H2    H  H      0   0.250  -8.5506  -3.7567   -5.6069
 AI7  H3    H  H      0   0.238  -8.9485  -4.2470   -7.9947
 AI7  H41   H  HCH2   0   0.207  -0.2629  -2.0275   -1.4422
 AI7  H42   H  HCH2   0   0.207  -0.3577  -3.7079   -0.9597
 AI7  H61   H  HCH2   0   0.227  -1.8475  -4.7334   -4.9670
 AI7  H62   H  HCH2   0   0.227  -1.7956  -3.0310   -5.4075
 AI7  H7    H  H      0   0.274  -6.2849  -3.6473   -4.7062
 AI7  H81   H  HCH2   0   0.216  -4.1532  -2.7584   -4.5992
 AI7  H82   H  HCH2   0   0.216  -4.1985  -4.4796   -4.1989
 AI7  H91   H  HCH3   0   0.216   1.7190  -1.6531    0.1701
 AI7  H92   H  HCH3   0   0.225   3.1288  -2.7013    0.0508
 AI7  H93   H  HCH3   0   0.215   1.6092  -3.3368    0.6736
 AI7  H101  H  HCH2   0   0.210   2.0005  -4.0607   -1.7096
 AI7  H102  H  HCH2   0   0.210   2.0973  -2.3858   -2.2023
 AI7  H121  H  HCH2   0   0.210   0.1531  -2.7234   -3.8069
 AI7  H122  H  HCH2   0   0.210   0.0699  -4.4062   -3.3301
 AI7  H131  H  HCH2   0   0.215  -2.2106  -2.3953   -3.0309
 AI7  H132  H  HCH2   0   0.215  -2.2884  -4.0863   -2.5798
 AI7  C5    C  C      0   0.400  -7.0830  -4.7206   -9.9463

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
 AI7  O15  C5    deloc     1.246  0.020  1.246
 AI7  C3   C2    aromatic  1.384  0.020  1.384
 AI7  C3   C14   aromatic  1.396  0.020  1.396
 AI7  C2   C7    aromatic  1.392  0.020  1.392
 AI7  C5   C14   single    1.526  0.020  1.526
 AI7  C5   O17   deloc     1.246  0.020  1.246
 AI7  C14  C1    aromatic  1.387  0.020  1.387
 AI7  C7   C11   aromatic  1.393  0.020  1.393
 AI7  C1   C11   aromatic  1.395  0.020  1.395
 AI7  C11  O16   single    1.350  0.020  1.350
 AI7  O16  C8    single    1.418  0.020  1.418
 AI7  C8   C6    single    1.514  0.020  1.514
 AI7  C6   C13   single    1.525  0.020  1.525
 AI7  C13  C12   single    1.523  0.020  1.523
 AI7  C4   C12   single    1.524  0.020  1.524
 AI7  C4   C10   single    1.524  0.020  1.524
 AI7  C9   C10   single    1.523  0.020  1.523
 AI7  C1   H1    single    0.930  0.020  1.080
 AI7  C2   H2    single    0.930  0.020  1.080
 AI7  C3   H3    single    0.930  0.020  1.080
 AI7  C4   H41   single    0.970  0.020  1.090
 AI7  C4   H42   single    0.970  0.020  1.090
 AI7  C6   H61   single    0.970  0.020  1.090
 AI7  C6   H62   single    0.970  0.020  1.090
 AI7  C7   H7    single    0.930  0.020  1.080
 AI7  C8   H81   single    0.970  0.020  1.090
 AI7  C8   H82   single    0.970  0.020  1.090
 AI7  C9   H91   single    0.970  0.020  1.090
 AI7  C9   H92   single    0.970  0.020  1.090
 AI7  C9   H93   single    0.970  0.020  1.090
 AI7  C10  H101  single    0.970  0.020  1.090
 AI7  C10  H102  single    0.970  0.020  1.090
 AI7  C12  H121  single    0.970  0.020  1.090
 AI7  C12  H122  single    0.970  0.020  1.090
 AI7  C13  H131  single    0.970  0.020  1.090
 AI7  C13  H132  single    0.970  0.020  1.090

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
 AI7  H1    C1   C14   119.71  3.000
 AI7  H1    C1   C11   119.14  3.000
 AI7  C14   C1   C11   121.15  3.000
 AI7  H2    C2   C7    118.81  3.000
 AI7  H2    C2   C3    119.97  3.000
 AI7  C7    C2   C3    121.21  3.000
 AI7  H3    C3   C14   119.84  3.000
 AI7  H3    C3   C2    120.26  3.000
 AI7  C14   C3   C2    119.90  3.000
 AI7  H42   C4   H41   106.06  3.000
 AI7  H42   C4   C12   109.40  3.000
 AI7  H41   C4   C12   109.31  3.000
 AI7  H42   C4   C10   109.25  3.000
 AI7  H41   C4   C10   109.35  3.000
 AI7  C12   C4   C10   113.22  3.000
 AI7  H62   C6   H61   107.04  3.000
 AI7  H62   C6   C13   109.50  3.000
 AI7  H61   C6   C13   109.61  3.000
 AI7  H62   C6   C8    109.41  3.000
 AI7  H61   C6   C8    109.50  3.000
 AI7  C13   C6   C8    111.67  3.000
 AI7  H7    C7   C11   121.75  3.000
 AI7  H7    C7   C2    119.16  3.000
 AI7  C11   C7   C2    119.09  3.000
 AI7  H82   C8   H81   107.38  3.000
 AI7  H82   C8   O16   110.42  3.000
 AI7  H81   C8   O16   110.25  3.000
 AI7  H82   C8   C6    110.12  3.000
 AI7  H81   C8   C6    110.34  3.000
 AI7  O16   C8   C6    108.34  3.000
 AI7  H93   C9   H92   107.58  3.000
 AI7  H93   C9   H91   107.52  3.000
 AI7  H92   C9   H91   107.59  3.000
 AI7  H93   C9   C10   111.24  3.000
 AI7  H92   C9   C10   111.61  3.000
 AI7  H91   C9   C10   111.10  3.000
 AI7  H102  C10  H101  106.03  3.000
 AI7  H102  C10  C9    109.51  3.000
 AI7  H101  C10  C9    109.60  3.000
 AI7  H102  C10  C4    109.25  3.000
 AI7  H101  C10  C4    109.31  3.000
 AI7  C9    C10  C4    112.90  3.000
 AI7  O16   C11  C7    124.28  3.000
 AI7  O16   C11  C1    116.11  3.000
 AI7  C7    C11  C1    119.61  3.000
 AI7  H122  C12  H121  106.12  3.000
 AI7  H122  C12  C13   109.34  3.000
 AI7  H121  C12  C13   109.31  3.000
 AI7  H122  C12  C4    109.36  3.000
 AI7  H121  C12  C4    109.31  3.000
 AI7  C13   C12  C4    113.16  3.000
 AI7  H132  C13  H131  106.22  3.000
 AI7  H132  C13  C12   109.26  3.000
 AI7  H131  C13  C12   109.41  3.000
 AI7  H132  C13  C6    109.63  3.000
 AI7  H131  C13  C6    109.43  3.000
 AI7  C12   C13  C6    112.68  3.000
 AI7  C5    C14  C3    120.82  3.000
 AI7  C5    C14  C1    120.14  3.000
 AI7  C3    C14  C1    119.03  3.000
 AI7  C11   O16  C8    119.02  3.000
 AI7  O17   C5   O15   126.79  3.000
 AI7  O17   C5   C14   116.50  3.000
 AI7  O15   C5   C14   116.71  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
 AI7  CONST_01  C2   C3   C14  C1     0.00   0.0  0
 AI7  CONST_02  C2   C7   C11  C1     0.00   0.0  0
 AI7  CONST_03  C11  C7   C2   C3     0.00   0.0  0
 AI7  CONST_04  C11  C1   C14  C3     0.00   0.0  0
 AI7  CONST_05  C14  C3   C2   C7     0.00   0.0  0
 AI7  CONST_06  C14  C1   C11  C7     0.00   0.0  0
 AI7  CONST_07  C5   C14  C3   C2   180.00   0.0  0
 AI7  CONST_08  O16  C11  C7   C2   180.00   0.0  0
 AI7  CONST_09  C11  C1   C14  C5   180.00   0.0  0
 AI7  CONST_10  O16  C11  C1   C14  180.00   0.0  0
 AI7  CONST_11  H3   C3   C14  C1   180.00   0.0  0
 AI7  CONST_12  H7   C7   C11  C1   180.00   0.0  0
 AI7  CONST_13  H1   C1   C14  C3   180.00   0.0  0
 AI7  CONST_14  H2   C2   C7   C11  180.00   0.0  0
 AI7  Var_01    O15  C5   C14  C1     0.43  30.0  2
 AI7  Var_02    H81  C8   O16  C11  -58.28  30.0  3
 AI7  Var_03    C6   C13  C12  C4   178.97  30.0  1
 AI7  Var_04    C12  C13  C6   C8   179.09  30.0  3
 AI7  Var_05    C12  C4   C10  C9   179.51  30.0  1
 AI7  Var_06    C13  C12  C4   C10  179.57  30.0  3
 AI7  Var_07    O16  C8   C6   C13  178.42  30.0  1
 AI7  Var_08    H91  C9   C10  C4   -60.28  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
 AI7  plan-1  C1   0.020
 AI7  plan-1  C2   0.020
 AI7  plan-1  C3   0.020
 AI7  plan-1  C7   0.020
 AI7  plan-1  C11  0.020
 AI7  plan-1  C14  0.020
 AI7  plan-1  O16  0.020
 AI7  plan-1  H1   0.020
 AI7  plan-1  H2   0.020
 AI7  plan-1  H3   0.020
 AI7  plan-1  H7   0.020
 AI7  plan-1  C5   0.020
 AI7  plan-2  C14  0.020
 AI7  plan-2  O15  0.020
 AI7  plan-2  O17  0.020
 AI7  plan-2  C5   0.020

