# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 01:33:09 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 1-(4-methoxyphenyl)cyclopropanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C2(CC2)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
 1PJ  1PJ  '1-(4-methoxyphenyl)cyclopropanecarboxylic acid'  ligand  25  14  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1PJ
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
 1PJ  C6   C  CR16   0  -0.283  -0.2452   0.7096   0.8898
 1PJ  C5   C  C      0   0.425   2.5614   0.3987  -0.8458
 1PJ  C4   C  CH2    0  -0.478   2.2816  -1.9451   0.2128
 1PJ  C2   C  CR6    0   0.151   0.2933  -0.3164   0.1115
 1PJ  O8   O  OC    -1  -0.596   1.9100   1.2651  -1.4591
 1PJ  O9   O  O      0  -0.610   3.7950   0.2206  -0.8975
 1PJ  C1   C  CT     0  -0.244   1.7656  -0.5389   0.0640
 1PJ  C3   C  CH2    0  -0.468   2.4459  -0.9801   1.3357
 1PJ  C10  C  CR16   0  -0.334  -1.6053   0.9491   0.9335
 1PJ  C12  C  CR6    0   0.357  -2.4822   0.1593   0.1849
 1PJ  O13  O  O2     0  -0.475  -3.7951   0.4615   0.2854
 1PJ  C14  C  CH3    0  -0.434  -4.7177  -0.3033  -0.4608
 1PJ  C11  C  CR16   0  -0.370  -1.9666  -0.8690  -0.5963
 1PJ  C7   C  CR16   0  -0.314  -0.5916  -1.0919  -0.6221
 1PJ  H1   H  HCR6   0   0.240   0.4172   1.3287   1.4834
 1PJ  H2   H  HCH2   0   0.239   1.5543  -2.7390   0.3304
 1PJ  H3   H  HCH2   0   0.241   3.1584  -2.2189  -0.3591
 1PJ  H5   H  HCH2   0   0.238   1.8246  -1.1112   2.2135
 1PJ  H6   H  HCH2   0   0.241   3.4346  -0.5886   1.5356
 1PJ  H7   H  HCR6   0   0.253  -2.0025   1.7493   1.5467
 1PJ  H8   H  HCH3   0   0.256  -5.7036   0.1025  -0.2464
 1PJ  H9   H  HCH3   0   0.225  -4.5359  -0.2316  -1.5368
 1PJ  H10  H  HCH3   0   0.225  -4.7042  -1.3585  -0.1739
 1PJ  H11  H  HCR6   0   0.270  -2.6108  -1.5062  -1.1871
 1PJ  H12  H  HCR6   0   0.244  -0.2095  -1.9009  -1.2340

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
 1PJ  O9   C5   deloc     1.247  0.020  1.247
 1PJ  C5   O8   deloc     1.245  0.020  1.245
 1PJ  C5   C1   single    1.530  0.020  1.530
 1PJ  C4   C3   single    1.490  0.020  1.490
 1PJ  C4   C1   single    1.505  0.020  1.505
 1PJ  C3   C1   single    1.508  0.020  1.508
 1PJ  C1   C2   single    1.490  0.020  1.490
 1PJ  C2   C6   aromatic  1.396  0.020  1.396
 1PJ  C2   C7   aromatic  1.387  0.020  1.387
 1PJ  C6   C10  aromatic  1.382  0.020  1.382
 1PJ  C7   C11  aromatic  1.393  0.020  1.393
 1PJ  C10  C12  aromatic  1.398  0.020  1.398
 1PJ  C11  C12  aromatic  1.391  0.020  1.391
 1PJ  C12  O13  single    1.351  0.020  1.351
 1PJ  O13  C14  single    1.412  0.020  1.412
 1PJ  C6   H1   single    0.930  0.020  1.080
 1PJ  C4   H2   single    0.970  0.020  1.090
 1PJ  C4   H3   single    0.970  0.020  1.090
 1PJ  C3   H5   single    0.970  0.020  1.090
 1PJ  C3   H6   single    0.970  0.020  1.090
 1PJ  C10  H7   single    0.930  0.020  1.080
 1PJ  C14  H8   single    0.970  0.020  1.090
 1PJ  C14  H9   single    0.970  0.020  1.090
 1PJ  C14  H10  single    0.970  0.020  1.090
 1PJ  C11  H11  single    0.930  0.020  1.080
 1PJ  C7   H12  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
 1PJ  H1   C6   C10  119.03  3.000
 1PJ  H1   C6   C2   119.30  3.000
 1PJ  C10  C6   C2   121.66  3.000
 1PJ  C1   C5   O9   116.85  3.000
 1PJ  C1   C5   O8   116.56  3.000
 1PJ  O9   C5   O8   126.59  3.000
 1PJ  H3   C4   H2   114.58  3.000
 1PJ  H3   C4   C3   118.23  3.000
 1PJ  H2   C4   C3   117.84  3.000
 1PJ  H3   C4   C1   117.51  3.000
 1PJ  H2   C4   C1   117.73  3.000
 1PJ  C3   C4   C1    60.47  3.000
 1PJ  C7   C2   C1   122.02  3.000
 1PJ  C7   C2   C6   117.38  3.000
 1PJ  C1   C2   C6   120.59  3.000
 1PJ  C3   C1   C2   117.56  3.000
 1PJ  C2   C1   C4   118.37  3.000
 1PJ  C3   C1   C4    59.25  3.000
 1PJ  C2   C1   C5   116.20  3.000
 1PJ  C3   C1   C5   116.49  3.000
 1PJ  C4   C1   C5   116.94  3.000
 1PJ  H6   C3   H5   114.72  3.000
 1PJ  H6   C3   C1   117.52  3.000
 1PJ  H5   C3   C1   117.38  3.000
 1PJ  H6   C3   C4   118.32  3.000
 1PJ  H5   C3   C4   117.97  3.000
 1PJ  C1   C3   C4    60.28  3.000
 1PJ  H7   C10  C12  119.37  3.000
 1PJ  H7   C10  C6   120.45  3.000
 1PJ  C12  C10  C6   120.18  3.000
 1PJ  C11  C12  O13  124.58  3.000
 1PJ  O13  C12  C10  116.33  3.000
 1PJ  C11  C12  C10  119.09  3.000
 1PJ  C14  O13  C12  118.33  3.000
 1PJ  H10  C14  H9   108.62  3.000
 1PJ  H10  C14  H8   108.63  3.000
 1PJ  H9   C14  H8   108.67  3.000
 1PJ  H10  C14  O13  112.09  3.000
 1PJ  H9   C14  O13  112.08  3.000
 1PJ  H8   C14  O13  106.63  3.000
 1PJ  H11  C11  C7   118.91  3.000
 1PJ  H11  C11  C12  121.44  3.000
 1PJ  C7   C11  C12  119.65  3.000
 1PJ  H12  C7   C11  118.54  3.000
 1PJ  H12  C7   C2   119.42  3.000
 1PJ  C11  C7   C2   122.04  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
 1PJ  CONST_01  C11  C7   C2   C6      0.00   0.0  0
 1PJ  CONST_02  C11  C12  C10  C6      0.00   0.0  0
 1PJ  CONST_03  C12  C10  C6   C2      0.00   0.0  0
 1PJ  CONST_04  C12  C11  C7   C2      0.00   0.0  0
 1PJ  CONST_05  C7   C2   C6   C10     0.00   0.0  0
 1PJ  CONST_06  C7   C11  C12  C10     0.00   0.0  0
 1PJ  CONST_07  C10  C6   C2   C1    180.00   0.0  0
 1PJ  CONST_08  C11  C7   C2   C1    180.00   0.0  0
 1PJ  CONST_09  O13  C12  C10  C6    180.00   0.0  0
 1PJ  CONST_10  C7   C11  C12  O13   180.00   0.0  0
 1PJ  CONST_11  H12  C7   C2   C6    180.00   0.0  0
 1PJ  CONST_12  H7   C10  C6   C2    180.00   0.0  0
 1PJ  CONST_13  H11  C11  C7   C2    180.00   0.0  0
 1PJ  CONST_14  H1   C6   C2   C1      0.00   0.0  0
 1PJ  Var_01    C4   C1   C2   C6    133.57  30.0  2
 1PJ  Var_02    C2   C1   C3   C4    108.25  30.0  1
 1PJ  Var_03    O9   C5   C1   C4    -32.23  30.0  2
 1PJ  Var_04    C11  C12  O13  C14    -0.72  30.0  2
 1PJ  Var_05    H8   C14  O13  C12  -179.55  30.0  3

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
 1PJ  chir_01  C1  C4  C3  C2  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
 1PJ  plan-1  C6   0.020
 1PJ  plan-1  C2   0.020
 1PJ  plan-1  C1   0.020
 1PJ  plan-1  C10  0.020
 1PJ  plan-1  C12  0.020
 1PJ  plan-1  O13  0.020
 1PJ  plan-1  C11  0.020
 1PJ  plan-1  C7   0.020
 1PJ  plan-1  H1   0.020
 1PJ  plan-1  H7   0.020
 1PJ  plan-1  H11  0.020
 1PJ  plan-1  H12  0.020
 1PJ  plan-2  C5   0.020
 1PJ  plan-2  O8   0.020
 1PJ  plan-2  O9   0.020
 1PJ  plan-2  C1   0.020

