# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 05:20:25 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 2,4-bis(oxidanyl)-6-pentyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCc1cc(O)cc(O)c1C(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
 4MX  4MX  '2,4-bis(oxidanyl)-6-pentyl-benzoic acid'  ligand  31  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4MX
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
 4MX  C1   C  CH2    0  -0.407  -4.4622  -0.7211  -0.7576
 4MX  O1   O  OC    -1  -0.678  -0.5251   2.4100   0.3050
 4MX  O2   O  OH1    0  -0.696   3.3146   1.6460  -0.7247
 4MX  C2   C  CH2    0  -0.404  -3.3848  -0.7017   0.3180
 4MX  C3   C  CH2    0  -0.426  -1.9636  -0.6169  -0.2294
 4MX  C4   C  CH2    0  -0.576  -0.9439  -0.3607   0.8804
 4MX  C5   C  CR6    0   0.160   0.4777  -0.3661   0.3748
 4MX  C6   C  CR16   0  -0.369   1.0617  -1.6246   0.2791
 4MX  C7   C  CR6    0   0.249   2.3613  -1.7796  -0.1909
 4MX  C8   C  CR16   0  -0.330   3.1070  -0.6702  -0.5458
 4MX  C9   C  CR6    0   0.268   2.5521   0.6026  -0.4233
 4MX  C10  C  CR6    0  -0.098   1.2057   0.7797   0.0037
 4MX  C11  C  C      0   0.335   0.6523   2.1817   0.0190
 4MX  O    O  O      0  -0.546   1.4792   3.1048  -0.3024
 4MX  O3   O  OH1    0  -0.683   2.9435  -2.9898  -0.2990
 4MX  C    C  CH3    0  -0.639  -5.8698  -0.7338  -0.1760
 4MX  H1   H  HCH2   0   0.173  -4.3405   0.1490  -1.4097
 4MX  H2   H  HCH2   0   0.222  -4.3243  -1.5998  -1.3956
 4MX  H4   H  HOH1   0   0.438   2.6590   2.4561  -0.5994
 4MX  H5   H  HCH2   0   0.242  -3.5612   0.1407   0.9964
 4MX  H6   H  HCH2   0   0.203  -3.4742  -1.6047   0.9321
 4MX  H7   H  HCH2   0   0.197  -1.7164  -1.5531  -0.7393
 4MX  H8   H  HCH2   0   0.254  -1.8936   0.1758  -0.9801
 4MX  H9   H  HCH2   0   0.238  -1.1883   0.5750   1.3722
 4MX  H10  H  HCH2   0   0.251  -1.0372  -1.1546   1.6275
 4MX  H11  H  HCR6   0   0.252   0.4867  -2.4987   0.5684
 4MX  H12  H  HCR6   0   0.278   4.1290  -0.7804  -0.8886
 4MX  H13  H  HOH1   0   0.465   2.3105  -3.6815  -0.0764
 4MX  H14  H  HCH3   0   0.241  -6.6294  -0.7306  -0.9584
 4MX  H15  H  HCH3   0   0.152  -6.0330  -1.6201   0.4407
 4MX  H16  H  HCH3   0   0.233  -6.0415   0.1397   0.4563

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
 4MX  O    C11  deloc     1.280  0.020  1.280
 4MX  O2   C9   single    1.327  0.020  1.327
 4MX  C11  C10  single    1.507  0.020  1.507
 4MX  C11  O1   deloc     1.233  0.020  1.233
 4MX  C9   C8   aromatic  1.394  0.020  1.394
 4MX  C9   C10  aromatic  1.424  0.020  1.424
 4MX  C8   C7   aromatic  1.383  0.020  1.383
 4MX  C10  C5   aromatic  1.407  0.020  1.407
 4MX  C7   O3   single    1.347  0.020  1.347
 4MX  C7   C6   aromatic  1.391  0.020  1.391
 4MX  C5   C6   aromatic  1.391  0.020  1.391
 4MX  C5   C4   single    1.509  0.020  1.509
 4MX  C4   C3   single    1.529  0.020  1.529
 4MX  C3   C2   single    1.525  0.020  1.525
 4MX  C2   C1   single    1.522  0.020  1.522
 4MX  C1   C    single    1.523  0.020  1.523
 4MX  C1   H1   single    0.970  0.020  1.090
 4MX  C1   H2   single    0.970  0.020  1.090
 4MX  O2   H4   single    0.850  0.020  0.980
 4MX  C2   H5   single    0.970  0.020  1.090
 4MX  C2   H6   single    0.970  0.020  1.090
 4MX  C3   H7   single    0.970  0.020  1.090
 4MX  C3   H8   single    0.970  0.020  1.090
 4MX  C4   H9   single    0.970  0.020  1.090
 4MX  C4   H10  single    0.970  0.020  1.090
 4MX  C6   H11  single    0.930  0.020  1.080
 4MX  C8   H12  single    0.930  0.020  1.080
 4MX  O3   H13  single    0.850  0.020  0.980
 4MX  C    H14  single    0.970  0.020  1.090
 4MX  C    H15  single    0.970  0.020  1.090
 4MX  C    H16  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
 4MX  H2   C1   H1   106.08  3.000
 4MX  H2   C1   C    109.41  3.000
 4MX  H1   C1   C    109.69  3.000
 4MX  H2   C1   C2   109.45  3.000
 4MX  H1   C1   C2   109.40  3.000
 4MX  C    C1   C2   112.60  3.000
 4MX  H4   O2   C9   102.76  3.000
 4MX  H6   C2   H5   105.86  3.000
 4MX  H6   C2   C3   108.85  3.000
 4MX  H5   C2   C3   109.23  3.000
 4MX  H6   C2   C1   109.13  3.000
 4MX  H5   C2   C1   109.46  3.000
 4MX  C3   C2   C1   113.99  3.000
 4MX  H8   C3   H7   106.60  3.000
 4MX  H8   C3   C4   109.51  3.000
 4MX  H7   C3   C4   109.33  3.000
 4MX  H8   C3   C2   110.25  3.000
 4MX  H7   C3   C2   109.28  3.000
 4MX  C4   C3   C2   111.73  3.000
 4MX  H10  C4   H9   107.28  3.000
 4MX  H10  C4   C5   107.85  3.000
 4MX  H9   C4   C5   111.54  3.000
 4MX  H10  C4   C3   108.49  3.000
 4MX  H9   C4   C3   108.87  3.000
 4MX  C5   C4   C3   112.62  3.000
 4MX  C10  C5   C6   120.10  3.000
 4MX  C6   C5   C4   114.95  3.000
 4MX  C10  C5   C4   124.95  3.000
 4MX  H11  C6   C7   119.69  3.000
 4MX  H11  C6   C5   119.21  3.000
 4MX  C7   C6   C5   121.10  3.000
 4MX  O3   C7   C8   117.83  3.000
 4MX  O3   C7   C6   122.07  3.000
 4MX  C8   C7   C6   120.08  3.000
 4MX  H12  C8   C9   119.75  3.000
 4MX  H12  C8   C7   120.54  3.000
 4MX  C9   C8   C7   119.68  3.000
 4MX  C10  C9   C8   121.10  3.000
 4MX  C10  C9   O2   120.92  3.000
 4MX  C8   C9   O2   117.98  3.000
 4MX  C11  C10  C9   117.77  3.000
 4MX  C9   C10  C5   117.84  3.000
 4MX  C11  C10  C5   124.38  3.000
 4MX  O    C11  C10  115.52  3.000
 4MX  C10  C11  O1   121.68  3.000
 4MX  O    C11  O1   122.79  3.000
 4MX  H13  O3   C7   110.02  3.000
 4MX  H16  C    H15  107.38  3.000
 4MX  H16  C    H14  107.67  3.000
 4MX  H15  C    H14  107.66  3.000
 4MX  H16  C    C1   111.09  3.000
 4MX  H15  C    C1   111.13  3.000
 4MX  H14  C    C1   111.70  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
 4MX  CONST_01  C8   C9   C10  C5     0.00   0.0  0
 4MX  CONST_02  C8   C7   C6   C5     0.00   0.0  0
 4MX  CONST_03  C9   C8   C7   C6     0.00   0.0  0
 4MX  CONST_04  C9   C10  C5   C6     0.00   0.0  0
 4MX  CONST_05  C10  C9   C8   C7     0.00   0.0  0
 4MX  CONST_06  C10  C5   C6   C7     0.00   0.0  0
 4MX  CONST_07  C7   C8   C9   O2   180.00   0.0  0
 4MX  CONST_08  C5   C10  C9   O2   180.00   0.0  0
 4MX  CONST_09  C9   C10  C5   C4   180.00   0.0  0
 4MX  CONST_10  C7   C6   C5   C4   180.00   0.0  0
 4MX  CONST_11  O3   C7   C6   C5   180.00   0.0  0
 4MX  CONST_12  C11  C10  C5   C6   180.00   0.0  0
 4MX  CONST_13  C11  C10  C9   C8   180.00   0.0  0
 4MX  CONST_14  O3   C7   C8   C9   180.00   0.0  0
 4MX  CONST_15  H12  C8   C7   C6   180.00   0.0  0
 4MX  CONST_16  H11  C6   C7   C8   180.00   0.0  0
 4MX  Var_01    C9   C10  C11  O1   175.96  30.0  2
 4MX  Var_02    C10  C5   C4   C3    95.29  30.0  3
 4MX  Var_03    C5   C4   C3   C2   176.12  30.0  1
 4MX  Var_04    C4   C3   C2   C1   170.26  30.0  1
 4MX  Var_05    C    C1   C2   C3  -177.05  30.0  3
 4MX  Var_06    H14  C    C1   C2   179.04  30.0  3

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
 4MX  plan-1  O2   0.020
 4MX  plan-1  C4   0.020
 4MX  plan-1  C5   0.020
 4MX  plan-1  C6   0.020
 4MX  plan-1  C7   0.020
 4MX  plan-1  C8   0.020
 4MX  plan-1  C9   0.020
 4MX  plan-1  C10  0.020
 4MX  plan-1  C11  0.020
 4MX  plan-1  O3   0.020
 4MX  plan-1  H11  0.020
 4MX  plan-1  H12  0.020
 4MX  plan-2  O1   0.020
 4MX  plan-2  C10  0.020
 4MX  plan-2  C11  0.020
 4MX  plan-2  O    0.020

