# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 01:26:42 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 4,4'-sulfanediylbis[2-(1-methylethyl)phenol]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(Sc2ccc(O)c(c2)C(C)C)ccc1O
#
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
 178  178  4,4'-sulfanediylbis[2-(1-methylethyl)phenol]  ligand  43  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_178
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
 178  O     O  OH1   0  -0.622  -2.2665   1.0947   3.8792
 178  C1    C  CR6   0   0.330  -1.2432   1.2956   3.0284
 178  C2    C  CR6   0   0.052  -0.3043   0.2629   2.8813
 178  C2A   C  CH1   0  -0.293  -0.4836  -1.0519   3.6084
 178  C2B   C  CH3   0  -0.644  -1.4344  -1.9514   2.8126
 178  C2G   C  CH3   0  -0.666   0.8294  -1.7806   3.8792
 178  C3    C  CR16  0  -0.270   0.7429   0.4706   1.9945
 178  C4    C  CR6   0  -0.189   0.8635   1.6443   1.2540
 178  C5    C  CR16  0  -0.221  -0.0704   2.6571   1.4222
 178  C6    C  CR16  0  -0.374  -1.1160   2.4838   2.3124
 178  S     S  S2    0   0.044   2.1945   1.8373   0.1082
 178  C1'   C  CR6   0   0.292   0.6000   0.1119  -3.8054
 178  C2'   C  CR6   0   0.063  -0.0886  -0.1823  -2.6216
 178  C2X   C  CH1   0  -0.347  -1.2726  -1.1273  -2.6188
 178  C2Y   C  CH3   0  -0.631  -0.7854  -2.5788  -2.5628
 178  C2Z   C  CH3   0  -0.658  -2.2731  -0.8583  -1.4983
 178  C3'   C  CR16  0  -0.291   0.3943   0.3579  -1.4333
 178  C4'   C  CR6   0  -0.121   1.5164   1.1742  -1.3953
 178  C5'   C  CR16  0  -0.279   2.1798   1.4654  -2.5828
 178  C6'   C  CR16  0  -0.323   1.7220   0.9351  -3.7757
 178  HO    H  HOH1  0   0.478  -2.8307   1.8754   3.9167
 178  H2A   H  HCH1  0   0.242  -0.9450  -0.8466   4.5775
 178  H2B1  H  HCH3  0   0.231  -1.6316  -2.8812   3.3489
 178  H2B2  H  HCH3  0   0.234  -2.3910  -1.4650   2.6225
 178  H2B3  H  HCH3  0   0.217  -0.9930  -2.2097   1.8473
 178  H2G1  H  HCH3  0   0.220   1.2979  -2.1371   2.9600
 178  H2G2  H  HCH3  0   0.234   1.5475  -1.1458   4.3998
 178  H2G3  H  HCH3  0   0.240   0.6436  -2.6559   4.5023
 178  H3    H  HCR6  0   0.264   1.4873  -0.3036   1.8575
 178  H5    H  HCR6  0   0.271   0.0133   3.5743   0.8563
 178  H6    H  HCR6  0   0.273  -1.8451   3.2750   2.4466
 178  HO'   H  HOH1  0   0.474  -0.5957  -0.8483  -4.9687
 178  H2X   H  HCH1  0   0.235  -1.8383  -0.9981  -3.5502
 178  H2Y1  H  HCH3  0   0.234  -1.6254  -3.2711  -2.6348
 178  H2Y2  H  HCH3  0   0.231  -0.0904  -2.8110  -3.3709
 178  H2Y3  H  HCH3  0   0.225  -0.2717  -2.7702  -1.6186
 178  H2Z1  H  HCH3  0   0.216  -1.8616  -1.0896  -0.5137
 178  H2Z2  H  HCH3  0   0.239  -2.6053   0.1803  -1.4908
 178  H2Z3  H  HCH3  0   0.244  -3.1515  -1.4903  -1.6321
 178  H3'   H  HCR6  0   0.254  -0.1227   0.1320  -0.5108
 178  H5'   H  HCR6  0   0.262   3.0511   2.1090  -2.5872
 178  H6'   H  HCR6  0   0.264   2.2374   1.1623  -4.7009
 178  O'    O  OH1   0  -0.632   0.2403  -0.3731  -5.0161

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
 178  O    C1    single    1.346  0.020  1.346
 178  O    HO    single    0.850  0.020  0.980
 178  C1   C2    aromatic  1.403  0.020  1.403
 178  C1   C6    aromatic  1.393  0.020  1.393
 178  C2   C2A   single    1.513  0.020  1.513
 178  C2   C3    aromatic  1.388  0.020  1.388
 178  C2A  C2B   single    1.532  0.020  1.532
 178  C2A  C2G   single    1.526  0.020  1.526
 178  C2A  H2A   single    0.970  0.020  1.090
 178  C2B  H2B1  single    0.970  0.020  1.090
 178  C2B  H2B2  single    0.970  0.020  1.090
 178  C2B  H2B3  single    0.970  0.020  1.090
 178  C2G  H2G1  single    0.970  0.020  1.090
 178  C2G  H2G2  single    0.970  0.020  1.090
 178  C2G  H2G3  single    0.970  0.020  1.090
 178  C3   C4    aromatic  1.393  0.020  1.393
 178  C3   H3    single    0.930  0.020  1.080
 178  C4   C5    aromatic  1.388  0.020  1.388
 178  C4   S     single    1.767  0.020  1.767
 178  C5   C6    aromatic  1.384  0.020  1.384
 178  C5   H5    single    0.930  0.020  1.080
 178  C6   H6    single    0.930  0.020  1.080
 178  S    C4'   single    1.778  0.020  1.778
 178  O'   C1'   single    1.353  0.020  1.353
 178  O'   HO'   single    0.850  0.020  0.980
 178  C1'  C2'   aromatic  1.401  0.020  1.401
 178  C1'  C6'   aromatic  1.392  0.020  1.392
 178  C2'  C2X   single    1.515  0.020  1.515
 178  C2'  C3'   aromatic  1.392  0.020  1.392
 178  C2X  C2Y   single    1.532  0.020  1.532
 178  C2X  C2Z   single    1.526  0.020  1.526
 178  C2X  H2X   single    0.970  0.020  1.090
 178  C2Y  H2Y1  single    0.970  0.020  1.090
 178  C2Y  H2Y2  single    0.970  0.020  1.090
 178  C2Y  H2Y3  single    0.970  0.020  1.090
 178  C2Z  H2Z1  single    0.970  0.020  1.090
 178  C2Z  H2Z2  single    0.970  0.020  1.090
 178  C2Z  H2Z3  single    0.970  0.020  1.090
 178  C3'  C4'   aromatic  1.388  0.020  1.388
 178  C3'  H3'   single    0.930  0.020  1.080
 178  C4'  C5'   aromatic  1.391  0.020  1.391
 178  C5'  C6'   aromatic  1.383  0.020  1.383
 178  C5'  H5'   single    0.930  0.020  1.080
 178  C6'  H6'   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
 178  HO    O    C1    110.41  3.000
 178  C6    C1   C2    120.84  3.000
 178  C6    C1   O     121.44  3.000
 178  C2    C1   O     117.71  3.000
 178  C3    C2   C2A   121.76  3.000
 178  C3    C2   C1    117.49  3.000
 178  C2A   C2   C1    120.65  3.000
 178  H2A   C2A  C2G   107.19  3.000
 178  H2A   C2A  C2B   107.99  3.000
 178  C2G   C2A  C2B   110.23  3.000
 178  H2A   C2A  C2    108.24  3.000
 178  C2G   C2A  C2    113.48  3.000
 178  C2B   C2A  C2    109.52  3.000
 178  H2B3  C2B  H2B2  107.82  3.000
 178  H2B3  C2B  H2B1  107.80  3.000
 178  H2B2  C2B  H2B1  107.90  3.000
 178  H2B3  C2B  C2A   110.31  3.000
 178  H2B2  C2B  C2A   111.92  3.000
 178  H2B1  C2B  C2A   110.93  3.000
 178  H2G3  C2G  H2G2  107.86  3.000
 178  H2G3  C2G  H2G1  106.99  3.000
 178  H2G2  C2G  H2G1  108.03  3.000
 178  H2G3  C2G  C2A   109.76  3.000
 178  H2G2  C2G  C2A   111.92  3.000
 178  H2G1  C2G  C2A   112.07  3.000
 178  H3    C3   C4    118.40  3.000
 178  H3    C3   C2    119.51  3.000
 178  C4    C3   C2    122.08  3.000
 178  S     C4   C5    120.38  3.000
 178  S     C4   C3    120.14  3.000
 178  C5    C4   C3    119.48  3.000
 178  H5    C5   C6    120.10  3.000
 178  H5    C5   C4    120.24  3.000
 178  C6    C5   C4    119.66  3.000
 178  H6    C6   C5    119.75  3.000
 178  H6    C6   C1    119.83  3.000
 178  C5    C6   C1    120.42  3.000
 178  C4'   S    C4    102.73  3.000
 178  C6'   C1'  C2'   120.16  3.000
 178  C6'   C1'  O'    116.45  3.000
 178  C2'   C1'  O'    123.39  3.000
 178  C3'   C2'  C2X   120.78  3.000
 178  C3'   C2'  C1'   118.00  3.000
 178  C2X   C2'  C1'   121.11  3.000
 178  H2X   C2X  C2Z   105.34  3.000
 178  H2X   C2X  C2Y   107.85  3.000
 178  C2Z   C2X  C2Y   110.40  3.000
 178  H2X   C2X  C2'   109.15  3.000
 178  C2Z   C2X  C2'   113.82  3.000
 178  C2Y   C2X  C2'   110.03  3.000
 178  H2Y3  C2Y  H2Y2  107.67  3.000
 178  H2Y3  C2Y  H2Y1  107.94  3.000
 178  H2Y2  C2Y  H2Y1  107.85  3.000
 178  H2Y3  C2Y  C2X   110.33  3.000
 178  H2Y2  C2Y  C2X   112.16  3.000
 178  H2Y1  C2Y  C2X   110.73  3.000
 178  H2Z3  C2Z  H2Z2  107.91  3.000
 178  H2Z3  C2Z  H2Z1  106.95  3.000
 178  H2Z2  C2Z  H2Z1  108.08  3.000
 178  H2Z3  C2Z  C2X   109.63  3.000
 178  H2Z2  C2Z  C2X   111.87  3.000
 178  H2Z1  C2Z  C2X   112.19  3.000
 178  H3'   C3'  C4'   119.08  3.000
 178  H3'   C3'  C2'   118.78  3.000
 178  C4'   C3'  C2'   122.15  3.000
 178  C5'   C4'  C3'   119.03  3.000
 178  C5'   C4'  S     117.52  3.000
 178  C3'   C4'  S     123.43  3.000
 178  H5'   C5'  C6'   119.36  3.000
 178  H5'   C5'  C4'   120.76  3.000
 178  C6'   C5'  C4'   119.87  3.000
 178  H6'   C6'  C5'   119.91  3.000
 178  H6'   C6'  C1'   119.30  3.000
 178  C5'   C6'  C1'   120.79  3.000
 178  HO'   O'   C1'   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
 178  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 178  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 178  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 178  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 178  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 178  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 178  CONST_07  C4'   C3'  C2'  C1'     0.00   0.0  0
 178  CONST_08  C4'   C5'  C6'  C1'     0.00   0.0  0
 178  CONST_09  C5'   C6'  C1'  C2'     0.00   0.0  0
 178  CONST_10  C5'   C4'  C3'  C2'     0.00   0.0  0
 178  CONST_11  C6'   C1'  C2'  C3'     0.00   0.0  0
 178  CONST_12  C6'   C5'  C4'  C3'     0.00   0.0  0
 178  CONST_13  C3    C2   C1   O     180.00   0.0  0
 178  CONST_14  C5    C6   C1   O     180.00   0.0  0
 178  CONST_15  S     C4   C3   C2    180.00   0.0  0
 178  CONST_16  C6    C1   C2   C2A   180.00   0.0  0
 178  CONST_17  C4    C3   C2   C2A   180.00   0.0  0
 178  CONST_18  S     C4   C5   C6    180.00   0.0  0
 178  CONST_19  C2'   C3'  C4'  S     180.00   0.0  0
 178  CONST_20  C6'   C5'  C4'  S     180.00   0.0  0
 178  CONST_21  C3'   C2'  C1'  O'    180.00   0.0  0
 178  CONST_22  C5'   C6'  C1'  O'    180.00   0.0  0
 178  CONST_23  C6'   C1'  C2'  C2X   180.00   0.0  0
 178  CONST_24  C4'   C3'  C2'  C2X   180.00   0.0  0
 178  CONST_25  H3    C3   C2   C1    180.00   0.0  0
 178  CONST_26  H5    C5   C6   C1    180.00   0.0  0
 178  CONST_27  H6    C6   C1   C2    180.00   0.0  0
 178  CONST_28  H3'   C3'  C2'  C1'   180.00   0.0  0
 178  CONST_29  H5'   C5'  C6'  C1'   180.00   0.0  0
 178  CONST_30  H6'   C6'  C1'  C2'   180.00   0.0  0
 178  Var_01    C3'   C4'  S    C4    -17.39  30.0  2
 178  Var_02    C2B   C2A  C2   C1     82.98  30.0  2
 178  Var_03    C2Y   C2X  C2'  C1'    82.62  30.0  2
 178  Var_04    H2B1  C2B  C2A  C2   -176.30  30.0  3
 178  Var_05    H2G1  C2G  C2A  C2    -67.79  30.0  3
 178  Var_06    H2Y1  C2Y  C2X  C2'  -175.81  30.0  3
 178  Var_07    H2Z1  C2Z  C2X  C2'   -68.29  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
 178  plan-1  O    0.020
 178  plan-1  C1   0.020
 178  plan-1  C2   0.020
 178  plan-1  C2A  0.020
 178  plan-1  C3   0.020
 178  plan-1  C4   0.020
 178  plan-1  C5   0.020
 178  plan-1  C6   0.020
 178  plan-1  S    0.020
 178  plan-1  H3   0.020
 178  plan-1  H5   0.020
 178  plan-1  H6   0.020
 178  plan-2  S    0.020
 178  plan-2  C1'  0.020
 178  plan-2  C2'  0.020
 178  plan-2  C2X  0.020
 178  plan-2  C3'  0.020
 178  plan-2  C4'  0.020
 178  plan-2  C5'  0.020
 178  plan-2  C6'  0.020
 178  plan-2  H3'  0.020
 178  plan-2  H5'  0.020
 178  plan-2  H6'  0.020
 178  plan-2  O'   0.020

