# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 20 02:26:15 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 2-[[6,7-bis(chloranyl)-2-cyclopentyl-2-methyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
#
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
 O7Z  O7Z  '2-[[6,7-bis(chloranyl)-2-cyclopentyl-2-methyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid'  ligand  41  23  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O7Z
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
 O7Z  C02  C   C     0   0.516  -4.8750  -1.9916  -0.2655
 O7Z  C04  C   CH2   0  -0.304  -3.4311  -1.8448   0.1506
 O7Z  O01  O   O     0  -0.416  -5.5439  -1.1212  -0.7491
 O7Z  O03  O   OH1   0  -0.589  -5.2906  -3.2230  -0.0174
 O7Z  O05  O   O2    0  -0.436  -3.0462  -0.5222  -0.1308
 O7Z  H1   H   HCH2  0   0.289  -3.3385  -2.0745   1.2179
 O7Z  H2   H   HCH2  0   0.289  -2.8230  -2.5710  -0.3999
 O7Z  H3   H   HOH1  0   0.493  -6.2191  -3.3264  -0.2762
 O7Z  C1   C   CR6   0   0.488  -1.7853  -0.1601   0.0954
 O7Z  C2   C   CR16  0  -0.456  -0.8032  -0.9987   0.6092
 O7Z  C3   C   CR56  0   0.118   0.4790  -0.5021   0.7660
 O7Z  C4   C   CR56  0   0.024   0.7952   0.8065   0.4349
 O7Z  C5   C   CR6   0  -0.042  -0.1904   1.6583  -0.0614
 O7Z  C6   C   CR6   0  -0.151  -1.4738   1.1770  -0.2342
 O7Z  C7   C   CR5   0   0.428   2.2246   1.0415   0.6789
 O7Z  C8   C   CR5   0  -0.220   2.8636  -0.2914   1.0773
 O7Z  C9   C   CH2   0  -0.515   1.6683  -1.2334   1.3075
 O7Z  C10  C   CH1   0  -0.207   3.7471  -0.7316  -0.1093
 O7Z  C11  C   CH2   0  -0.446   4.5056  -2.0499   0.1074
 O7Z  C12  C   CH2   0  -0.444   4.8090  -2.5933  -1.3062
 O7Z  C13  C   CH2   0  -0.445   4.0871  -1.6534  -2.2890
 O7Z  C14  C   CH2   0  -0.439   3.0301  -0.9490  -1.4433
 O7Z  C15  C   CH3   0  -0.658   3.7144  -0.1096   2.3320
 O7Z  O1   O   O     0  -0.390   2.8222   2.0868   0.5698
 O7Z  CL2  CL  CL    0  -0.076   0.1782   3.2812  -0.4717
 O7Z  CL1  CL  CL    0  -0.065  -2.7212   2.1772  -0.8583
 O7Z  H4   H   HCR6  0   0.299  -1.0198  -2.0223   0.8821
 O7Z  H5   H   HCH2  0   0.286   1.5205  -1.4268   2.3736
 O7Z  H6   H   HCH2  0   0.273   1.7861  -2.2112   0.8363
 O7Z  H7   H   HCH1  0   0.238   4.4880   0.0637  -0.2579
 O7Z  H8   H   HCH2  0   0.239   5.4104  -1.9048   0.6981
 O7Z  H9   H   HCH2  0   0.229   3.8838  -2.7604   0.6581
 O7Z  H10  H   HCH2  0   0.230   5.8804  -2.6294  -1.5054
 O7Z  H11  H   HCH2  0   0.228   4.4400  -3.6149  -1.4084
 O7Z  H12  H   HCH2  0   0.223   4.7849  -0.9165  -2.6938
 O7Z  H13  H   HCH2  0   0.231   3.6588  -2.1841  -3.1401
 O7Z  H14  H   HCH2  0   0.223   2.1647  -1.6070  -1.3133
 O7Z  H15  H   HCH2  0   0.235   2.6693  -0.0244  -1.8990
 O7Z  H16  H   HCH3  0   0.239   3.1252   0.2972   3.1556
 O7Z  H17  H   HCH3  0   0.244   4.1233  -1.0654   2.6606
 O7Z  H18  H   HCH3  0   0.236   4.5478   0.5679   2.1451

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
 O7Z  C04  O05  single    1.406  0.020  1.406
 O7Z  C04  C02  single    1.510  0.020  1.510
 O7Z  O01  C02  double    1.199  0.020  1.199
 O7Z  C02  O03  single    1.323  0.020  1.323
 O7Z  C04  H1   single    0.970  0.020  1.090
 O7Z  C04  H2   single    0.970  0.020  1.090
 O7Z  O03  H3   single    0.850  0.020  0.980
 O7Z  O05  C1   single    1.331  0.020  1.331
 O7Z  C1   C2   aromatic  1.390  0.020  1.390
 O7Z  C2   C3   aromatic  1.384  0.020  1.384
 O7Z  C3   C4   aromatic  1.386  0.020  1.386
 O7Z  C4   C5   aromatic  1.394  0.020  1.394
 O7Z  C5   C6   aromatic  1.382  0.020  1.382
 O7Z  C6   C1   aromatic  1.412  0.020  1.412
 O7Z  C4   C7   single    1.469  0.020  1.469
 O7Z  C7   C8   single    1.531  0.020  1.531
 O7Z  C8   C9   single    1.539  0.020  1.539
 O7Z  C9   C3   single    1.497  0.020  1.497
 O7Z  C8   C10  single    1.544  0.020  1.544
 O7Z  C10  C11  single    1.536  0.020  1.536
 O7Z  C11  C12  single    1.545  0.020  1.545
 O7Z  C12  C13  single    1.540  0.020  1.540
 O7Z  C13  C14  single    1.526  0.020  1.526
 O7Z  C14  C10  single    1.530  0.020  1.530
 O7Z  C8   C15  single    1.527  0.020  1.527
 O7Z  C7   O1   double    1.209  0.020  1.209
 O7Z  C5   CL2  single    1.714  0.020  1.714
 O7Z  C6   CL1  single    1.716  0.020  1.716
 O7Z  C2   H4   single    0.930  0.020  1.080
 O7Z  C9   H5   single    0.970  0.020  1.090
 O7Z  C9   H6   single    0.970  0.020  1.090
 O7Z  C10  H7   single    0.970  0.020  1.090
 O7Z  C11  H8   single    0.970  0.020  1.090
 O7Z  C11  H9   single    0.970  0.020  1.090
 O7Z  C12  H10  single    0.970  0.020  1.090
 O7Z  C12  H11  single    0.970  0.020  1.090
 O7Z  C13  H12  single    0.970  0.020  1.090
 O7Z  C13  H13  single    0.970  0.020  1.090
 O7Z  C14  H14  single    0.970  0.020  1.090
 O7Z  C14  H15  single    0.970  0.020  1.090
 O7Z  C15  H16  single    0.970  0.020  1.090
 O7Z  C15  H17  single    0.970  0.020  1.090
 O7Z  C15  H18  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
 O7Z  O03  C02  O01  125.15  3.000
 O7Z  O03  C02  C04  109.83  3.000
 O7Z  O01  C02  C04  125.02  3.000
 O7Z  H2   C04  H1   107.67  3.000
 O7Z  H2   C04  O05  111.78  3.000
 O7Z  H1   C04  O05  111.66  3.000
 O7Z  H2   C04  C02  109.14  3.000
 O7Z  H1   C04  C02  109.21  3.000
 O7Z  O05  C04  C02  107.35  3.000
 O7Z  H3   O03  C02  110.49  3.000
 O7Z  C1   O05  C04  118.77  3.000
 O7Z  C6   C1   C2   120.12  3.000
 O7Z  C6   C1   O05  115.28  3.000
 O7Z  C2   C1   O05  124.61  3.000
 O7Z  H4   C2   C3   119.78  3.000
 O7Z  H4   C2   C1   121.53  3.000
 O7Z  C3   C2   C1   118.69  3.000
 O7Z  C9   C3   C4   111.48  3.000
 O7Z  C9   C3   C2   126.98  3.000
 O7Z  C4   C3   C2   121.53  3.000
 O7Z  C7   C4   C5   130.49  3.000
 O7Z  C7   C4   C3   109.47  3.000
 O7Z  C5   C4   C3   120.04  3.000
 O7Z  CL2  C5   C6   119.98  3.000
 O7Z  CL2  C5   C4   120.78  3.000
 O7Z  C6   C5   C4   119.24  3.000
 O7Z  CL1  C6   C5   121.17  3.000
 O7Z  CL1  C6   C1   118.45  3.000
 O7Z  C5   C6   C1   120.38  3.000
 O7Z  O1   C7   C8   124.75  3.000
 O7Z  O1   C7   C4   127.18  3.000
 O7Z  C8   C7   C4   108.06  3.000
 O7Z  C15  C8   C10  110.29  3.000
 O7Z  C15  C8   C9   112.50  3.000
 O7Z  C10  C8   C9   112.64  3.000
 O7Z  C15  C8   C7   110.05  3.000
 O7Z  C10  C8   C7   106.68  3.000
 O7Z  C9   C8   C7   104.34  3.000
 O7Z  H6   C9   H5   106.08  3.000
 O7Z  H6   C9   C8   113.57  3.000
 O7Z  H5   C9   C8   111.04  3.000
 O7Z  H6   C9   C3   111.53  3.000
 O7Z  H5   C9   C3   109.36  3.000
 O7Z  C8   C9   C3   105.30  3.000
 O7Z  H7   C10  C14  107.54  3.000
 O7Z  H7   C10  C11  107.92  3.000
 O7Z  C14  C10  C11  103.44  3.000
 O7Z  H7   C10  C8   106.50  3.000
 O7Z  C14  C10  C8   116.27  3.000
 O7Z  C11  C10  C8   114.76  3.000
 O7Z  H9   C11  H8   106.60  3.000
 O7Z  H9   C11  C12  110.14  3.000
 O7Z  H8   C11  C12  112.31  3.000
 O7Z  H9   C11  C10  110.36  3.000
 O7Z  H8   C11  C10  111.84  3.000
 O7Z  C12  C11  C10  105.65  3.000
 O7Z  H11  C12  H10  106.52  3.000
 O7Z  H11  C12  C13  110.69  3.000
 O7Z  H10  C12  C13  111.36  3.000
 O7Z  H11  C12  C11  110.41  3.000
 O7Z  H10  C12  C11  111.83  3.000
 O7Z  C13  C12  C11  106.10  3.000
 O7Z  H13  C13  H12  106.85  3.000
 O7Z  H13  C13  C14  112.65  3.000
 O7Z  H12  C13  C14  109.65  3.000
 O7Z  H13  C13  C12  112.66  3.000
 O7Z  H12  C13  C12  110.42  3.000
 O7Z  C14  C13  C12  104.64  3.000
 O7Z  H15  C14  H14  107.29  3.000
 O7Z  H15  C14  C13  112.85  3.000
 O7Z  H14  C14  C13  109.63  3.000
 O7Z  H15  C14  C10  113.47  3.000
 O7Z  H14  C14  C10  110.62  3.000
 O7Z  C13  C14  C10  102.96  3.000
 O7Z  H18  C15  H17  108.04  3.000
 O7Z  H18  C15  H16  108.09  3.000
 O7Z  H17  C15  H16  107.57  3.000
 O7Z  H18  C15  C8   111.04  3.000
 O7Z  H17  C15  C8   110.63  3.000
 O7Z  H16  C15  C8   111.33  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
 O7Z  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 O7Z  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 O7Z  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 O7Z  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 O7Z  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 O7Z  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 O7Z  CONST_07  C3   C2   C1   O05  180.00   0.0  0
 O7Z  CONST_08  C5   C6   C1   O05  180.00   0.0  0
 O7Z  CONST_09  CL2  C5   C6   C1   180.00   0.0  0
 O7Z  CONST_10  CL1  C6   C1   C2   180.00   0.0  0
 O7Z  CONST_11  CL2  C5   C4   C3   180.00   0.0  0
 O7Z  CONST_12  CL1  C6   C5   C4   180.00   0.0  0
 O7Z  CONST_13  CL2  C5   C4   C7     0.00   0.0  0
 O7Z  CONST_14  H4   C2   C3   C4   180.00   0.0  0
 O7Z  CONST_15  H3   O03  C02  C04  180.00   0.0  0
 O7Z  Var_01    C8   C9   C3   C2   172.24  30.0  1
 O7Z  Var_02    C8   C7   C4   C3     5.58  30.0  1
 O7Z  Var_03    C13  C12  C11  C10   -5.92  30.0  1
 O7Z  Var_04    C12  C13  C14  C10   37.68  30.0  1
 O7Z  Var_05    C14  C13  C12  C11  -19.58  30.0  1
 O7Z  Var_06    C2   C1   O05  C04   -0.63  30.0  2
 O7Z  Var_07    O05  C04  C02  O01    0.20  30.0  1

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
 O7Z  chir_01  C8   C9   C10  C7  negativ
 O7Z  chir_02  C10  C14  C11  C8  positiv

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
 O7Z  plan-1  C4   0.020
 O7Z  plan-1  C7   0.020
 O7Z  plan-1  C8   0.020
 O7Z  plan-1  O1   0.020
 O7Z  plan-2  O05  0.020
 O7Z  plan-2  C1   0.020
 O7Z  plan-2  C2   0.020
 O7Z  plan-2  C3   0.020
 O7Z  plan-2  C4   0.020
 O7Z  plan-2  C5   0.020
 O7Z  plan-2  C6   0.020
 O7Z  plan-2  C7   0.020
 O7Z  plan-2  C9   0.020
 O7Z  plan-2  CL2  0.020
 O7Z  plan-2  CL1  0.020
 O7Z  plan-2  H4   0.020
 O7Z  plan-3  C02  0.020
 O7Z  plan-3  C04  0.020
 O7Z  plan-3  O01  0.020
 O7Z  plan-3  O03  0.020
 O7Z  plan-3  H3   0.020

