# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 02:17:12 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  27  16  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.145  -1.4114   0.4418  -0.0860
 S7B  C16   C  CR16   0  -0.319  -2.7314   0.1513  -0.4285
 S7B  C15   C  CR16   0  -0.236  -3.2069  -1.1491  -0.4228
 S7B  C14   C  CR16   0  -0.320  -2.3700  -2.1902  -0.0466
 S7B  C12   C  CR6    0   0.025  -1.0501  -1.9470   0.3178
 S7B  C13   C  CH3    0  -0.721  -0.1396  -3.0662   0.7307
 S7B  C5    C  CR6    0   0.301  -0.6011  -0.6281   0.2879
 S7B  O6    O  O2     0  -0.490   0.6879  -0.3949   0.7208
 S7B  C7    C  C      0   0.640   1.6372  -0.2321  -0.2148
 S7B  O11   O  O      0  -0.452   1.4739  -0.5165  -1.3729
 S7B  C8    C  CH1    0  -0.419   2.9009   0.2349   0.3835
 S7B  C10   C  CH2    0  -0.459   3.8263   1.0424  -0.4848
 S7B  C9    C  CH2    0  -0.473   4.1843  -0.3569  -0.1502
 S7B  C2    C  C      0   0.408  -0.9322   1.8933  -0.1344
 S7B  O4    O  OC    -1  -0.590  -1.8271   2.7584  -0.1069
 S7B  O3    O  O      0  -0.571   0.2939   2.0932  -0.2146
 S7B  H16   H  HCR6   0   0.249  -3.3878   0.9647  -0.7064
 S7B  H15   H  HCR6   0   0.250  -4.2321  -1.3548  -0.7027
 S7B  H14   H  HCR6   0   0.251  -2.7414  -3.2079  -0.0369
 S7B  H13   H  HCH3   0   0.245   0.7000  -3.1772   0.0423
 S7B  H13A  H  HCH3   0   0.247   0.2787  -2.9087   1.7256
 S7B  H13B  H  HCH3   0   0.247  -0.6790  -4.0120   0.7436
 S7B  H8    H  HCH1   0   0.282   2.8686   0.4785   1.4374
 S7B  H10   H  HCH2   0   0.259   3.4942   1.2631  -1.4902
 S7B  H10A  H  HCH2   0   0.265   4.3637   1.8444   0.0030
 S7B  H9    H  HCH2   0   0.266   4.9699  -0.5339   0.5720
 S7B  H9A   H  HCH2   0   0.261   4.1001  -1.1081  -0.9242

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  1.393  0.020  1.393
 S7B  C1   C16   aromatic  1.394  0.020  1.394
 S7B  C1   C2    single    1.529  0.020  1.529
 S7B  C15  C16   aromatic  1.385  0.020  1.385
 S7B  C16  H16   single    0.930  0.020  1.080
 S7B  C14  C15   aromatic  1.388  0.020  1.388
 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    1.501  0.020  1.501
 S7B  C12  C5    aromatic  1.394  0.020  1.394
 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    1.380  0.020  1.380
 S7B  O6   C7    single    1.343  0.020  1.343
 S7B  C8   C7    single    1.474  0.020  1.474
 S7B  C7   O11   double    1.204  0.020  1.204
 S7B  C10  C8    single    1.504  0.020  1.504
 S7B  C9   C8    single    1.511  0.020  1.511
 S7B  C8   H8    single    0.970  0.020  1.090
 S7B  C10  C9    single    1.483  0.020  1.483
 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    deloc     1.245  0.020  1.245
 S7B  C2   O4    deloc     1.245  0.020  1.245

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    123.72  3.000
 S7B  C2    C1   C16   119.12  3.000
 S7B  C5    C1   C16   117.16  3.000
 S7B  H16   C16  C15   119.93  3.000
 S7B  H16   C16  C1    118.75  3.000
 S7B  C15   C16  C1    121.32  3.000
 S7B  H15   C15  C14   119.91  3.000
 S7B  H15   C15  C16   120.18  3.000
 S7B  C14   C15  C16   119.91  3.000
 S7B  H14   C14  C12   119.16  3.000
 S7B  H14   C14  C15   120.03  3.000
 S7B  C12   C14  C15   120.81  3.000
 S7B  C5    C12  C13   121.08  3.000
 S7B  C5    C12  C14   117.75  3.000
 S7B  C13   C12  C14   121.17  3.000
 S7B  H13B  C13  H13A  107.73  3.000
 S7B  H13B  C13  H13   107.47  3.000
 S7B  H13A  C13  H13   107.16  3.000
 S7B  H13B  C13  C12   110.51  3.000
 S7B  H13A  C13  C12   112.09  3.000
 S7B  H13   C13  C12   111.66  3.000
 S7B  O6    C5   C12   117.02  3.000
 S7B  O6    C5   C1    119.86  3.000
 S7B  C12   C5   C1    123.04  3.000
 S7B  C7    O6   C5    117.55  3.000
 S7B  C8    C7   O11   125.57  3.000
 S7B  O11   C7   O6    123.08  3.000
 S7B  C8    C7   O6    111.21  3.000
 S7B  H8    C8   C9    117.24  3.000
 S7B  H8    C8   C10   117.37  3.000
 S7B  C9    C8   C10    58.92  3.000
 S7B  H8    C8   C7    116.16  3.000
 S7B  C9    C8   C7    117.44  3.000
 S7B  C10   C8   C7    117.60  3.000
 S7B  H10A  C10  H10   114.87  3.000
 S7B  H10A  C10  C9    118.56  3.000
 S7B  H10   C10  C9    118.45  3.000
 S7B  H10A  C10  C8    116.32  3.000
 S7B  H10   C10  C8    117.21  3.000
 S7B  C9    C10  C8     60.76  3.000
 S7B  H9A   C9   H9    114.87  3.000
 S7B  H9A   C9   C10   118.37  3.000
 S7B  H9    C9   C10   118.71  3.000
 S7B  H9A   C9   C8    117.30  3.000
 S7B  H9    C9   C8    116.44  3.000
 S7B  C10   C9   C8     60.32  3.000
 S7B  O3    C2   O4    126.71  3.000
 S7B  O4    C2   C1    115.70  3.000
 S7B  O3    C2   C1    117.58  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  Var_01    C9   C10  C8   C7   -106.98  30.0  1
 S7B  Var_02    H9   C9   C10  C8   -105.79  30.0  1
 S7B  Var_03    O3   C2   C1   C16  -159.39  30.0  2
 S7B  Var_04    C8   C7   O6   C5    170.22  30.0  3
 S7B  Var_05    C10  C8   C7   O6   -152.78  30.0  1
 S7B  Var_06    H13  C13  C12  C14   116.59  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

