# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 13:56:54 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(C(O)=O)c1OC(=O)C2CC2
#
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
 S7B  S7B  '2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid'  ligand  28  16  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S7B
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
 S7B  C1    C  CR6   0  -0.126  -1.4950   0.4804  -0.0795
 S7B  C16   C  CR16  0  -0.290  -2.8157   0.1737  -0.4107
 S7B  C15   C  CR16  0  -0.231  -3.2522  -1.1381  -0.3929
 S7B  C14   C  CR16  0  -0.298  -2.3821  -2.1543  -0.0270
 S7B  C12   C  CR6   0   0.033  -1.0618  -1.8870   0.3195
 S7B  C13   C  CH3   0  -0.723  -0.1242  -2.9854   0.7230
 S7B  C5    C  CR6   0   0.339  -0.6408  -0.5616   0.2842
 S7B  O6    O  O2    0  -0.489   0.6392  -0.2871   0.7010
 S7B  C7    C  C     0   0.629   1.6045  -0.2087  -0.2384
 S7B  O11   O  O     0  -0.434   1.4034  -0.4644  -1.3953
 S7B  C8    C  CH1   0  -0.430   2.8909   0.1853   0.3556
 S7B  C10   C  CH2   0  -0.460   3.8333   0.9925  -0.5021
 S7B  C9    C  CH2   0  -0.467   4.1442  -0.4279  -0.2241
 S7B  C2    C  C     0   0.537  -1.0105   1.8846  -0.1262
 S7B  O4    O  OH1   0  -0.591  -2.0069   2.7591  -0.0858
 S7B  O3    O  O     0  -0.428   0.1484   2.2134  -0.2005
 S7B  H16   H  HCR6  0   0.275  -3.5020   0.9579  -0.6970
 S7B  H15   H  HCR6  0   0.269  -4.2740  -1.3706  -0.6597
 S7B  H14   H  HCR6  0   0.267  -2.7314  -3.1794  -0.0110
 S7B  H13   H  HCH3  0   0.252   0.6961  -3.0951   0.0118
 S7B  H13A  H  HCH3  0   0.255   0.3170  -2.8037   1.7033
 S7B  H13B  H  HCH3  0   0.256  -0.6498  -3.9375   0.7653
 S7B  H8    H  HCH1  0   0.293   2.8844   0.3919   1.4176
 S7B  H10   H  HCH2  0   0.265   3.4938   1.2608  -1.4933
 S7B  H10A  H  HCH2  0   0.271   4.4026   1.7581   0.0073
 S7B  H9    H  HCH2  0   0.272   4.9306  -0.6596   0.4813
 S7B  H9A   H  HCH2  0   0.266   4.0212  -1.1479  -1.0221
 S7B  HO4   H  HOH1  0   0.489  -1.6549   3.6595  -0.1512

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
 S7B  C5   C1    aromatic  1.396  0.020  1.396
 S7B  C1   C16   aromatic  1.396  0.020  1.396
 S7B  C1   C2    single    1.486  0.020  1.486
 S7B  C15  C16   aromatic  1.383  0.020  1.383
 S7B  C16  H16   single    0.930  0.020  1.080
 S7B  C14  C15   aromatic  1.387  0.020  1.387
 S7B  C15  H15   single    0.930  0.020  1.080
 S7B  C12  C14   aromatic  1.391  0.020  1.391
 S7B  C14  H14   single    0.930  0.020  1.080
 S7B  C13  C12   single    1.499  0.020  1.499
 S7B  C12  C5    aromatic  1.391  0.020  1.391
 S7B  C13  H13   single    0.970  0.020  1.090
 S7B  C13  H13A  single    0.970  0.020  1.090
 S7B  C13  H13B  single    0.970  0.020  1.090
 S7B  O6   C5    single    1.374  0.020  1.374
 S7B  O6   C7    single    1.349  0.020  1.349
 S7B  C8   C7    single    1.471  0.020  1.471
 S7B  C7   O11   double    1.202  0.020  1.202
 S7B  C10  C8    single    1.508  0.020  1.508
 S7B  C9   C8    single    1.511  0.020  1.511
 S7B  C8   H8    single    0.970  0.020  1.090
 S7B  C10  C9    single    1.480  0.020  1.480
 S7B  C10  H10   single    0.970  0.020  1.090
 S7B  C10  H10A  single    0.970  0.020  1.090
 S7B  C9   H9    single    0.970  0.020  1.090
 S7B  C9   H9A   single    0.970  0.020  1.090
 S7B  O3   C2    double    1.207  0.020  1.207
 S7B  C2   O4    single    1.326  0.020  1.326
 S7B  O4   HO4   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
 S7B  C2    C1   C5    120.94  3.000
 S7B  C2    C1   C16   120.58  3.000
 S7B  C5    C1   C16   118.49  3.000
 S7B  H16   C16  C15   119.43  3.000
 S7B  H16   C16  C1    120.29  3.000
 S7B  C15   C16  C1    120.28  3.000
 S7B  H15   C15  C14   120.02  3.000
 S7B  H15   C15  C16   119.94  3.000
 S7B  C14   C15  C16   120.03  3.000
 S7B  H14   C14  C12   118.97  3.000
 S7B  H14   C14  C15   119.67  3.000
 S7B  C12   C14  C15   121.36  3.000
 S7B  C5    C12  C13   121.03  3.000
 S7B  C5    C12  C14   117.65  3.000
 S7B  C13   C12  C14   121.31  3.000
 S7B  H13B  C13  H13A  107.84  3.000
 S7B  H13B  C13  H13   107.48  3.000
 S7B  H13A  C13  H13   107.38  3.000
 S7B  H13B  C13  C12   110.44  3.000
 S7B  H13A  C13  C12   111.89  3.000
 S7B  H13   C13  C12   111.61  3.000
 S7B  O6    C5   C12   117.68  3.000
 S7B  O6    C5   C1    120.01  3.000
 S7B  C12   C5   C1    122.19  3.000
 S7B  C7    O6   C5    117.84  3.000
 S7B  C8    C7   O11   126.31  3.000
 S7B  O11   C7   O6    122.56  3.000
 S7B  C8    C7   O6    111.11  3.000
 S7B  H8    C8   C9    117.33  3.000
 S7B  H8    C8   C10   117.36  3.000
 S7B  C9    C8   C10    58.72  3.000
 S7B  H8    C8   C7    116.26  3.000
 S7B  C9    C8   C7    117.51  3.000
 S7B  C10   C8   C7    117.40  3.000
 S7B  H10A  C10  H10   114.92  3.000
 S7B  H10A  C10  C9    118.70  3.000
 S7B  H10   C10  C9    118.42  3.000
 S7B  H10A  C10  C8    116.09  3.000
 S7B  H10   C10  C8    117.24  3.000
 S7B  C9    C10  C8     60.72  3.000
 S7B  H9A   C9   H9    114.91  3.000
 S7B  H9A   C9   C10   118.44  3.000
 S7B  H9    C9   C10   118.73  3.000
 S7B  H9A   C9   C8    117.32  3.000
 S7B  H9    C9   C8    116.09  3.000
 S7B  C10   C9   C8     60.56  3.000
 S7B  O3    C2   O4    122.93  3.000
 S7B  O4    C2   C1    112.15  3.000
 S7B  O3    C2   C1    124.92  3.000
 S7B  HO4   O4   C2    109.74  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
 S7B  CONST_01  C14  C12  C5   C1      0.00   0.0  0
 S7B  CONST_02  C14  C15  C16  C1      0.00   0.0  0
 S7B  CONST_03  C12  C5   C1   C16     0.00   0.0  0
 S7B  CONST_04  C12  C14  C15  C16     0.00   0.0  0
 S7B  CONST_05  C5   C1   C16  C15     0.00   0.0  0
 S7B  CONST_06  C5   C12  C14  C15     0.00   0.0  0
 S7B  CONST_07  C13  C12  C5   C1    180.00   0.0  0
 S7B  CONST_08  O6   C5   C1   C16   180.00   0.0  0
 S7B  CONST_09  C2   C1   C16  C15   180.00   0.0  0
 S7B  CONST_10  C13  C12  C14  C15   180.00   0.0  0
 S7B  CONST_11  O6   C5   C12  C14   180.00   0.0  0
 S7B  CONST_12  C2   C1   C5   C12   180.00   0.0  0
 S7B  CONST_13  H15  C15  C16  C1    180.00   0.0  0
 S7B  CONST_14  H14  C14  C15  C16   180.00   0.0  0
 S7B  CONST_15  H16  C16  C15  C14   180.00   0.0  0
 S7B  CONST_16  HO4  O4   C2   C1    180.00   0.0  0
 S7B  Var_01    C9   C10  C8   C7   -107.09  30.0  1
 S7B  Var_02    H9   C9   C10  C8   -105.46  30.0  1
 S7B  Var_03    O3   C2   C1   C16  -159.83  30.0  2
 S7B  Var_04    C8   C7   O6   C5    175.90  30.0  3
 S7B  Var_05    C10  C8   C7   O6   -148.77  30.0  2
 S7B  Var_06    H13  C13  C12  C14   115.38  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 S7B  chir_01  C8  C7  C10  C9  both

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
 S7B  plan-1  C1   0.020
 S7B  plan-1  C16  0.020
 S7B  plan-1  C15  0.020
 S7B  plan-1  C14  0.020
 S7B  plan-1  C12  0.020
 S7B  plan-1  C13  0.020
 S7B  plan-1  C5   0.020
 S7B  plan-1  O6   0.020
 S7B  plan-1  C2   0.020
 S7B  plan-1  H16  0.020
 S7B  plan-1  H15  0.020
 S7B  plan-1  H14  0.020
 S7B  plan-2  O6   0.020
 S7B  plan-2  C7   0.020
 S7B  plan-2  O11  0.020
 S7B  plan-2  C8   0.020
 S7B  plan-3  C1   0.020
 S7B  plan-3  C2   0.020
 S7B  plan-3  O4   0.020
 S7B  plan-3  O3   0.020
 S7B  plan-3  HO4  0.020

