# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 10:36:48 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: (1~{S},3~{R},4~{S},5~{S})-3-[(~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)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
 CGG  CGG  '(1~{S},3~{R},4~{S},5~{S})-3-[(~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid'  ligand  42  25  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CGG
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
 CGG  C1   C  CT     0   0.058  -4.4075   0.5595  -0.3282
 CGG  C2   C  CH2    0  -0.474  -4.8616  -0.7025   0.4124
 CGG  C3   C  CH1    0   0.032  -3.9612  -1.8898   0.0962
 CGG  C4   C  CH1    0  -0.007  -2.5040  -1.5915   0.4478
 CGG  C5   C  CH1    0   0.030  -2.0649  -0.3404  -0.3023
 CGG  C7   C  C1     0  -0.445   1.5783  -0.0516  -0.0540
 CGG  C8   C  C1     0  -0.215   2.7388  -0.5214  -0.5305
 CGG  C9   C  CR6    0   0.140   4.0770  -0.1014  -0.1440
 CGG  C10  C  CR16   0  -0.325   4.3228   0.9241   0.7699
 CGG  C11  C  CR16   0  -0.351   5.6212   1.2769   1.0926
 CGG  C12  C  CR6    0   0.259   6.6994   0.6188   0.5149
 CGG  O2   O  OH1    0  -0.711  -4.5415   0.3733  -1.7207
 CGG  O3   O  OH1    0  -0.680  -4.3160  -3.0451   0.8324
 CGG  O4   O  OH1    0  -0.673  -2.3299  -1.3715   1.8265
 CGG  O5   O  O2     0  -0.487  -0.7228   0.0146   0.0597
 CGG  O6   O  O      0  -0.463   0.1769  -1.4174  -1.4143
 CGG  O7   O  OH1    0  -0.634   7.9876   0.9086   0.7791
 CGG  C15  C  CH2    0  -0.456  -2.9445   0.8571   0.0169
 CGG  C    C  C      0   0.428  -5.2961   1.7644   0.0822
 CGG  O    O  OC    -1  -0.604  -5.9156   2.2981  -0.8676
 CGG  C14  C  CR16   0  -0.399   5.1692  -0.7573  -0.7233
 CGG  C13  C  CR6    0   0.310   6.4704  -0.4128  -0.4061
 CGG  H1   H  HCH2   0   0.229  -4.8551  -0.5150   1.4879
 CGG  H2   H  HCH2   0   0.237  -5.8943  -0.9364   0.1307
 CGG  H3   H  HCH1   0   0.208  -4.0072  -2.0965  -0.9818
 CGG  H4   H  HCH1   0   0.232  -1.8936  -2.4435   0.1129
 CGG  H5   H  HCH1   0   0.251  -2.1095  -0.5514  -1.3738
 CGG  H6   H  H      0   0.274   1.5376   0.7175   0.7071
 CGG  H7   H  H      0   0.267   2.6987  -1.3001  -1.2861
 CGG  H8   H  HCR6   0   0.260   3.5071   1.4613   1.2345
 CGG  H9   H  HCR6   0   0.282   5.8010   2.0776   1.8005
 CGG  H10  H  HOH1   0   0.428  -5.1639   1.0909  -1.9559
 CGG  H11  H  HOH1   0   0.454  -5.2673  -3.1734   0.7641
 CGG  H12  H  HOH1   0   0.448  -2.7778  -2.0855   2.2934
 CGG  H13  H  HOH1   0   0.486   8.0589   1.6438   1.3986
 CGG  H14  H  HOH1   0   0.475   8.3368  -0.7397  -0.6899
 CGG  H15  H  HCH2   0   0.243  -2.6030   1.7225  -0.5584
 CGG  H16  H  HCH2   0   0.238  -2.8646   1.1161   1.0736
 CGG  H18  H  HCR6   0   0.269   5.0032  -1.5552  -1.4382
 CGG  C6   C  C      0   0.602   0.2995  -0.5730  -0.5553
 CGG  O1   O  O      0  -0.583  -5.3200   2.0923   1.2763
 CGG  O8   O  OH1    0  -0.632   7.4860  -1.0764  -0.9947

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
 CGG  O3   C3   single    1.415  0.020  1.415
 CGG  C3   C2   single    1.523  0.020  1.523
 CGG  C3   C4   single    1.528  0.020  1.528
 CGG  C2   C1   single    1.532  0.020  1.532
 CGG  O4   C4   single    1.407  0.020  1.407
 CGG  C4   C5   single    1.523  0.020  1.523
 CGG  O1   C    deloc     1.239  0.020  1.239
 CGG  C1   O2   single    1.411  0.020  1.411
 CGG  C1   C    single    1.552  0.020  1.552
 CGG  C1   C15  single    1.532  0.020  1.532
 CGG  C    O    deloc     1.253  0.020  1.253
 CGG  C5   C15  single    1.520  0.020  1.520
 CGG  C5   O5   single    1.435  0.020  1.435
 CGG  O5   C6   single    1.330  0.020  1.330
 CGG  C6   O6   double    1.211  0.020  1.211
 CGG  C6   C7   single    1.469  0.020  1.469
 CGG  C7   C8   double    1.340  0.020  1.340
 CGG  C8   C9   single    1.455  0.020  1.455
 CGG  C10  C9   aromatic  1.395  0.020  1.395
 CGG  C10  C11  aromatic  1.384  0.020  1.384
 CGG  C9   C14  aromatic  1.400  0.020  1.400
 CGG  C11  C12  aromatic  1.389  0.020  1.389
 CGG  C14  C13  aromatic  1.383  0.020  1.383
 CGG  C12  C13  aromatic  1.402  0.020  1.402
 CGG  C12  O7   single    1.347  0.020  1.347
 CGG  C13  O8   single    1.348  0.020  1.348
 CGG  C2   H1   single    0.970  0.020  1.090
 CGG  C2   H2   single    0.970  0.020  1.090
 CGG  C3   H3   single    0.970  0.020  1.090
 CGG  C4   H4   single    0.970  0.020  1.090
 CGG  C5   H5   single    0.970  0.020  1.090
 CGG  C7   H6   single    0.930  0.020  1.080
 CGG  C8   H7   single    0.930  0.020  1.080
 CGG  C10  H8   single    0.930  0.020  1.080
 CGG  C11  H9   single    0.930  0.020  1.080
 CGG  O2   H10  single    0.850  0.020  0.980
 CGG  O3   H11  single    0.850  0.020  0.980
 CGG  O4   H12  single    0.850  0.020  0.980
 CGG  O7   H13  single    0.850  0.020  0.980
 CGG  O8   H14  single    0.850  0.020  0.980
 CGG  C15  H15  single    0.970  0.020  1.090
 CGG  C15  H16  single    0.970  0.020  1.090
 CGG  C14  H18  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
 CGG  C    C1   C15  109.65  3.000
 CGG  C15  C1   O2   109.79  3.000
 CGG  C    C1   O2   108.00  3.000
 CGG  C15  C1   C2   109.51  3.000
 CGG  C    C1   C2   109.99  3.000
 CGG  O2   C1   C2   109.89  3.000
 CGG  H2   C2   H1   107.19  3.000
 CGG  H2   C2   C3   109.71  3.000
 CGG  H1   C2   C3   109.56  3.000
 CGG  H2   C2   C1   109.32  3.000
 CGG  H1   C2   C1   109.45  3.000
 CGG  C3   C2   C1   111.50  3.000
 CGG  H3   C3   O3   110.27  3.000
 CGG  H3   C3   C4   107.60  3.000
 CGG  O3   C3   C4   106.18  3.000
 CGG  H3   C3   C2   109.00  3.000
 CGG  C4   C3   C2   111.32  3.000
 CGG  O3   C3   C2   112.34  3.000
 CGG  H4   C4   O4   110.53  3.000
 CGG  H4   C4   C5   109.04  3.000
 CGG  O4   C4   C5   108.57  3.000
 CGG  H4   C4   C3   107.92  3.000
 CGG  C5   C4   C3   108.77  3.000
 CGG  O4   C4   C3   111.96  3.000
 CGG  H5   C5   C15  109.54  3.000
 CGG  H5   C5   O5   109.47  3.000
 CGG  C15  C5   O5   107.06  3.000
 CGG  H5   C5   C4   108.20  3.000
 CGG  O5   C5   C4   110.40  3.000
 CGG  C15  C5   C4   112.14  3.000
 CGG  H6   C7   C8   122.12  3.000
 CGG  H6   C7   C6   117.33  3.000
 CGG  C8   C7   C6   120.55  3.000
 CGG  H7   C8   C9   115.21  3.000
 CGG  H7   C8   C7   117.84  3.000
 CGG  C9   C8   C7   126.95  3.000
 CGG  C14  C9   C10  118.56  3.000
 CGG  C14  C9   C8   118.20  3.000
 CGG  C10  C9   C8   123.24  3.000
 CGG  H8   C10  C11  118.74  3.000
 CGG  H8   C10  C9   120.89  3.000
 CGG  C11  C10  C9   120.36  3.000
 CGG  H9   C11  C12  119.54  3.000
 CGG  H9   C11  C10  119.76  3.000
 CGG  C12  C11  C10  120.70  3.000
 CGG  C13  C12  O7   116.33  3.000
 CGG  O7   C12  C11  123.99  3.000
 CGG  C13  C12  C11  119.68  3.000
 CGG  H10  O2   C1   101.58  3.000
 CGG  H11  O3   C3   108.64  3.000
 CGG  H12  O4   C4   107.54  3.000
 CGG  C6   O5   C5   119.54  3.000
 CGG  H13  O7   C12  111.16  3.000
 CGG  H16  C15  H15  107.38  3.000
 CGG  H16  C15  C5   110.38  3.000
 CGG  H15  C15  C5   109.41  3.000
 CGG  H16  C15  C1   109.52  3.000
 CGG  H15  C15  C1   109.46  3.000
 CGG  C5   C15  C1   110.63  3.000
 CGG  O    C    O1   127.47  3.000
 CGG  O    C    C1   114.40  3.000
 CGG  O1   C    C1   118.13  3.000
 CGG  H18  C14  C13  118.60  3.000
 CGG  H18  C14  C9   119.90  3.000
 CGG  C13  C14  C9   121.50  3.000
 CGG  C14  C13  O8   119.08  3.000
 CGG  O8   C13  C12  121.73  3.000
 CGG  C14  C13  C12  119.19  3.000
 CGG  O6   C6   O5   123.95  3.000
 CGG  O6   C6   C7   125.29  3.000
 CGG  O5   C6   C7   110.76  3.000
 CGG  H14  O8   C13  110.78  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
 CGG  CONST_01  C12  C11  C10  C9     0.00   0.0  0
 CGG  CONST_02  C12  C13  C14  C9     0.00   0.0  0
 CGG  CONST_03  C13  C14  C9   C10    0.00   0.0  0
 CGG  CONST_04  C13  C12  C11  C10    0.00   0.0  0
 CGG  CONST_05  C14  C9   C10  C11    0.00   0.0  0
 CGG  CONST_06  C14  C13  C12  C11    0.00   0.0  0
 CGG  CONST_07  C11  C10  C9   C8   180.00   0.0  0
 CGG  CONST_08  C13  C14  C9   C8   180.00   0.0  0
 CGG  CONST_09  O8   C13  C14  C9   180.00   0.0  0
 CGG  CONST_10  O7   C12  C11  C10  180.00   0.0  0
 CGG  CONST_11  O8   C13  C12  C11  180.00   0.0  0
 CGG  CONST_12  C14  C13  C12  O7   180.00   0.0  0
 CGG  CONST_13  H9   C11  C10  C9   180.00   0.0  0
 CGG  CONST_14  H18  C14  C9   C10  180.00   0.0  0
 CGG  CONST_15  H8   C10  C11  C12  180.00   0.0  0
 CGG  Var_01    C10  C9   C8   C7    -2.81  30.0  2
 CGG  Var_02    C9   C8   C7   C6   179.51   0.0  2
 CGG  Var_03    O6   C6   O5   C5    -0.68  30.0  3
 CGG  Var_04    O5   C6   C7   C8   179.23  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
 CGG  chir_01  C1  C2  C    C15  negativ
 CGG  chir_02  C3  O3  C2   C4   negativ
 CGG  chir_03  C4  O4  C3   C5   negativ
 CGG  chir_04  C5  O5  C15  C4   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
 CGG  plan-1  C8   0.020
 CGG  plan-1  C9   0.020
 CGG  plan-1  C10  0.020
 CGG  plan-1  C11  0.020
 CGG  plan-1  C12  0.020
 CGG  plan-1  O7   0.020
 CGG  plan-1  C14  0.020
 CGG  plan-1  C13  0.020
 CGG  plan-1  H8   0.020
 CGG  plan-1  H9   0.020
 CGG  plan-1  H18  0.020
 CGG  plan-1  O8   0.020
 CGG  plan-2  C1   0.020
 CGG  plan-2  C    0.020
 CGG  plan-2  O    0.020
 CGG  plan-2  O1   0.020
 CGG  plan-3  C7   0.020
 CGG  plan-3  O5   0.020
 CGG  plan-3  O6   0.020
 CGG  plan-3  C6   0.020
 CGG  plan-4  C7   0.020
 CGG  plan-4  C8   0.020
 CGG  plan-4  C9   0.020
 CGG  plan-4  H6   0.020
 CGG  plan-4  H7   0.020
 CGG  plan-4  C6   0.020

