# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 15:12:07 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: N-({4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl}sulfonyl)-L-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)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
 033  033  N-({4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl}sulfonyl)-L-valine  ligand  58  35  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_033
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
 033  C1   C  CR16   0  -0.260  10.7916  -0.8592  -0.5021
 033  C2   C  CR16   0  -0.329  10.1467  -0.2879   0.5778
 033  C3   C  CR56   0   0.056   8.7556  -0.1669   0.5240
 033  C4   C  CR56   0   0.381   8.0732  -0.6227  -0.6070
 033  C5   C  CR16   0  -0.338   8.6992  -1.1988  -1.6994
 033  C6   C  CR16   0  -0.265  10.0773  -1.3076  -1.6237
 033  C7   C  CH1    0  -0.199  -7.3407  -1.9031  -0.3351
 033  C8   C  CH3    0  -0.666  -8.3694  -1.8601  -1.4587
 033  C9   C  CH3    0  -0.654  -6.9796  -3.3370   0.0327
 033  C11  C  CR15   0  -0.349   7.7470   0.3473   1.3996
 033  C12  C  CR5    0   0.239   6.5721   0.1702   0.7541
 033  O13  O  O      0  -0.471   6.7471  -0.4156  -0.4621
 033  C14  C  C      0   0.492   5.2116   0.5182   1.1988
 033  N15  N  NH1    0  -0.761   4.2308   0.2354   0.3082
 033  C16  C  CR6    0   0.379   2.8551   0.4397   0.4282
 033  O17  O  O      0  -0.453   5.0450   1.0221   2.2959
 033  C18  C  CR16   0  -0.339   2.0845   0.1906  -0.7104
 033  C19  C  CR16   0  -0.292   0.7136   0.3512  -0.6862
 033  C20  C  CR6    0   0.075   0.0574   0.7596   0.4758
 033  C21  C  CR16   0  -0.298   0.8352   1.0033   1.6056
 033  C22  C  CR16   0  -0.298   2.2130   0.8539   1.5960
 033  C27  C  CR6    0   0.103  -1.4069   0.9179   0.5050
 033  C28  C  CR16   0  -0.301  -2.1424   0.5591   1.6343
 033  C29  C  CR16   0  -0.224  -3.5220   0.6898   1.6603
 033  C30  C  CR6    0  -0.213  -4.1783   1.1915   0.5472
 033  C31  C  CR16   0  -0.212  -3.4677   1.5598  -0.5896
 033  C32  C  CR16   0  -0.302  -2.0928   1.4211  -0.6047
 033  S37  S  S      0   1.365  -5.9466   1.3541   0.5382
 033  N38  N  NC1    0  -0.733  -6.4947   0.3815  -0.6495
 033  O39  O  OS     0  -0.671  -6.2765   2.7165   0.1444
 033  O40  O  OS     0  -0.663  -6.4336   0.8441   1.8118
 033  C41  C  CH1    0  -0.224  -6.1118  -1.0332  -0.6466
 033  C42  C  C      0   0.439  -5.4506  -1.3427  -2.0164
 033  O45  O  O      0  -0.597  -5.4920  -0.4290  -2.8678
 033  O50  O  OC    -1  -0.581  -4.9422  -2.4664  -2.1459
 033  H1   H  HCR6   0   0.263  11.8681  -0.9651  -0.4879
 033  H2   H  HCR6   0   0.265  10.7014   0.0572   1.4402
 033  H5   H  HCR6   0   0.277   8.1464  -1.5451  -2.5622
 033  H6   H  HCR6   0   0.268  10.6158  -1.7498  -2.4512
 033  H7   H  HCH1   0   0.222  -7.7947  -1.4469   0.5512
 033  H81  H  HCH3   0   0.217  -8.0036  -2.3655  -2.3552
 033  H82  H  HCH3   0   0.227  -9.2893  -2.3627  -1.1558
 033  H83  H  HCH3   0   0.227  -8.6295  -0.8363  -1.7304
 033  H91  H  HCH3   0   0.225  -6.5736  -3.8823  -0.8169
 033  H92  H  HCH3   0   0.218  -6.2396  -3.3690   0.8350
 033  H93  H  HCH3   0   0.217  -7.8647  -3.8701   0.3841
 033  H11  H  HCR5   0   0.279   7.8824   0.7888   2.3735
 033  H15  H  HNH1   0   0.426   4.5197  -0.1536  -0.5778
 033  H18  H  HCR6   0   0.276   2.5631  -0.1407  -1.6242
 033  H19  H  HCR6   0   0.264   0.1480   0.1303  -1.5826
 033  H21  H  HCR6   0   0.261   0.3661   1.3405   2.5213
 033  H22  H  HCR6   0   0.285   2.7678   1.0651   2.4947
 033  H28  H  HCR6   0   0.267  -1.6411   0.1456   2.4994
 033  H29  H  HCR6   0   0.282  -4.0725   0.3881   2.5403
 033  H31  H  HCR6   0   0.280  -3.9706   1.9541  -1.4626
 033  H32  H  HCR6   0   0.268  -1.5449   1.7265  -1.4866
 033  H38  H  HNC1   0   0.402  -6.3123   0.7542  -1.5869
 033  H41  H  HCH1   0   0.250  -5.3583  -1.2237   0.1282

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
 033  C1   C2   aromatic  1.381  0.020  1.381
 033  C1   C6   aromatic  1.403  0.020  1.403
 033  C1   H1   single    0.930  0.020  1.080
 033  C2   C3   aromatic  1.397  0.020  1.397
 033  C2   H2   single    0.930  0.020  1.080
 033  C3   C4   aromatic  1.397  0.020  1.397
 033  C3   C11  aromatic  1.431  0.020  1.431
 033  C4   C5   aromatic  1.385  0.020  1.385
 033  C4   O13  aromatic  1.350  0.020  1.350
 033  C5   C6   aromatic  1.384  0.020  1.384
 033  C5   H5   single    0.930  0.020  1.080
 033  C6   H6   single    0.930  0.020  1.080
 033  C7   C8   single    1.524  0.020  1.524
 033  C7   C9   single    1.524  0.020  1.524
 033  C7   C41  single    1.538  0.020  1.538
 033  C7   H7   single    0.970  0.020  1.090
 033  C8   H81  single    0.970  0.020  1.090
 033  C8   H82  single    0.970  0.020  1.090
 033  C8   H83  single    0.970  0.020  1.090
 033  C9   H91  single    0.970  0.020  1.090
 033  C9   H92  single    0.970  0.020  1.090
 033  C9   H93  single    0.970  0.020  1.090
 033  C11  C12  aromatic  1.352  0.020  1.352
 033  C11  H11  single    0.930  0.020  1.080
 033  C12  O13  aromatic  1.361  0.020  1.361
 033  C12  C14  single    1.473  0.020  1.473
 033  C14  N15  single    1.355  0.020  1.355
 033  C14  O17  double    1.219  0.020  1.219
 033  N15  C16  single    1.396  0.020  1.396
 033  N15  H15  single    0.860  0.020  1.020
 033  C16  C18  aromatic  1.397  0.020  1.397
 033  C16  C22  aromatic  1.396  0.020  1.396
 033  C18  C19  aromatic  1.381  0.020  1.381
 033  C18  H18  single    0.930  0.020  1.080
 033  C19  C20  aromatic  1.396  0.020  1.396
 033  C19  H19  single    0.930  0.020  1.080
 033  C20  C21  aromatic  1.393  0.020  1.393
 033  C20  C27  single    1.473  0.020  1.473
 033  C21  C22  aromatic  1.386  0.020  1.386
 033  C21  H21  single    0.930  0.020  1.080
 033  C22  H22  single    0.930  0.020  1.080
 033  C27  C28  aromatic  1.395  0.020  1.395
 033  C27  C32  aromatic  1.398  0.020  1.398
 033  C28  C29  aromatic  1.386  0.020  1.386
 033  C28  H28  single    0.930  0.020  1.080
 033  C29  C30  aromatic  1.386  0.020  1.386
 033  C29  H29  single    0.930  0.020  1.080
 033  C30  C31  aromatic  1.390  0.020  1.390
 033  C30  S37  single    1.776  0.020  1.776
 033  C31  C32  aromatic  1.382  0.020  1.382
 033  C31  H31  single    0.930  0.020  1.080
 033  C32  H32  single    0.930  0.020  1.080
 033  S37  N38  single    1.630  0.020  1.630
 033  S37  O39  double    1.456  0.020  1.456
 033  S37  O40  double    1.456  0.020  1.456
 033  N38  C41  single    1.466  0.020  1.466
 033  N38  H38  single    0.890  0.020  1.040
 033  C41  C42  single    1.552  0.020  1.552
 033  C41  H41  single    0.970  0.020  1.090
 033  C42  O45  deloc     1.250  0.020  1.250
 033  C42  O50  deloc     1.240  0.020  1.240

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
 033  H1   C1   C6   119.06  3.000
 033  H1   C1   C2   119.65  3.000
 033  C6   C1   C2   121.29  3.000
 033  H2   C2   C3   120.89  3.000
 033  H2   C2   C1   121.04  3.000
 033  C3   C2   C1   118.06  3.000
 033  C11  C3   C4   105.56  3.000
 033  C11  C3   C2   135.16  3.000
 033  C4   C3   C2   119.28  3.000
 033  O13  C4   C5   126.34  3.000
 033  O13  C4   C3   110.05  3.000
 033  C5   C4   C3   123.61  3.000
 033  H5   C5   C6   121.81  3.000
 033  H5   C5   C4   122.11  3.000
 033  C6   C5   C4   116.08  3.000
 033  H6   C6   C5   119.07  3.000
 033  H6   C6   C1   119.25  3.000
 033  C5   C6   C1   121.68  3.000
 033  H7   C7   C41  105.05  3.000
 033  H7   C7   C9   107.15  3.000
 033  C41  C7   C9   113.07  3.000
 033  H7   C7   C8   107.76  3.000
 033  C41  C7   C8   111.97  3.000
 033  C9   C7   C8   111.37  3.000
 033  H83  C8   H82  107.48  3.000
 033  H83  C8   H81  108.04  3.000
 033  H82  C8   H81  107.28  3.000
 033  H83  C8   C7   111.78  3.000
 033  H82  C8   C7   110.57  3.000
 033  H81  C8   C7   111.48  3.000
 033  H93  C9   H92  107.38  3.000
 033  H93  C9   H91  108.01  3.000
 033  H92  C9   H91  107.83  3.000
 033  H93  C9   C7   110.19  3.000
 033  H92  C9   C7   111.44  3.000
 033  H91  C9   C7   111.81  3.000
 033  H11  C11  C12  126.46  3.000
 033  H11  C11  C3   127.69  3.000
 033  C12  C11  C3   105.85  3.000
 033  C14  C12  O13  119.35  3.000
 033  C14  C12  C11  128.86  3.000
 033  O13  C12  C11  111.79  3.000
 033  C12  O13  C4   106.75  3.000
 033  O17  C14  N15  125.39  3.000
 033  O17  C14  C12  119.72  3.000
 033  N15  C14  C12  114.89  3.000
 033  H15  N15  C16  114.43  3.000
 033  H15  N15  C14  116.75  3.000
 033  C16  N15  C14  128.79  3.000
 033  C22  C16  C18  118.75  3.000
 033  C22  C16  N15  124.67  3.000
 033  C18  C16  N15  116.58  3.000
 033  H18  C18  C19  119.28  3.000
 033  H18  C18  C16  119.87  3.000
 033  C19  C18  C16  120.85  3.000
 033  H19  C19  C20  120.23  3.000
 033  H19  C19  C18  118.72  3.000
 033  C20  C19  C18  121.03  3.000
 033  C27  C20  C21  121.34  3.000
 033  C27  C20  C19  121.02  3.000
 033  C21  C20  C19  117.64  3.000
 033  H21  C21  C22  118.04  3.000
 033  H21  C21  C20  119.90  3.000
 033  C22  C21  C20  122.05  3.000
 033  H22  C22  C21  119.02  3.000
 033  H22  C22  C16  121.29  3.000
 033  C21  C22  C16  119.68  3.000
 033  C32  C27  C28  118.46  3.000
 033  C32  C27  C20  120.70  3.000
 033  C28  C27  C20  120.83  3.000
 033  H28  C28  C29  118.83  3.000
 033  H28  C28  C27  120.10  3.000
 033  C29  C28  C27  121.05  3.000
 033  H29  C29  C30  120.91  3.000
 033  H29  C29  C28  119.72  3.000
 033  C30  C29  C28  119.36  3.000
 033  S37  C30  C31  118.72  3.000
 033  S37  C30  C29  120.57  3.000
 033  C31  C30  C29  120.70  3.000
 033  H31  C31  C32  119.35  3.000
 033  H31  C31  C30  121.25  3.000
 033  C32  C31  C30  119.40  3.000
 033  H32  C32  C31  118.97  3.000
 033  H32  C32  C27  120.00  3.000
 033  C31  C32  C27  121.03  3.000
 033  O40  S37  O39  119.25  3.000
 033  O40  S37  N38  108.42  3.000
 033  O39  S37  N38  106.56  3.000
 033  O40  S37  C30  107.25  3.000
 033  O39  S37  C30  108.22  3.000
 033  N38  S37  C30  106.49  3.000
 033  H38  N38  C41  107.83  3.000
 033  H38  N38  S37  112.93  3.000
 033  C41  N38  S37  119.12  3.000
 033  H41  C41  C42  107.22  3.000
 033  H41  C41  N38  110.38  3.000
 033  C42  C41  N38  107.58  3.000
 033  H41  C41  C7   107.91  3.000
 033  C42  C41  C7   113.99  3.000
 033  N38  C41  C7   109.73  3.000
 033  O50  C42  O45  127.23  3.000
 033  O50  C42  C41  116.58  3.000
 033  O45  C42  C41  116.19  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
 033  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 033  CONST_02  C11  C3   C2   C1    180.00   0.0  0
 033  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 033  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 033  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 033  CONST_06  O13  C4   C3   C2    180.00   0.0  0
 033  CONST_07  C12  C11  C3   C2    180.00   0.0  0
 033  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 033  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 033  CONST_10  C12  O13  C4   C3      0.00   0.0  0
 033  CONST_11  O13  C12  C11  C3      0.00   0.0  0
 033  CONST_12  C12  C11  C3   C4      0.00   0.0  0
 033  CONST_13  C11  C12  O13  C4      0.00   0.0  0
 033  CONST_14  C11  C3   C4   C5    180.00   0.0  0
 033  CONST_15  C12  O13  C4   C5    180.00   0.0  0
 033  CONST_16  O13  C4   C5   C6    180.00   0.0  0
 033  CONST_17  O13  C4   C3   C11     0.00   0.0  0
 033  CONST_18  C20  C19  C18  C16     0.00   0.0  0
 033  CONST_19  C20  C21  C22  C16     0.00   0.0  0
 033  CONST_20  C21  C22  C16  C18     0.00   0.0  0
 033  CONST_21  C21  C20  C19  C18     0.00   0.0  0
 033  CONST_22  C27  C20  C19  C18   180.00   0.0  0
 033  CONST_23  C22  C16  C18  C19     0.00   0.0  0
 033  CONST_24  C22  C21  C20  C19     0.00   0.0  0
 033  CONST_27  C29  C28  C27  C20   180.00   0.0  0
 033  CONST_28  C31  C32  C27  C20   180.00   0.0  0
 033  CONST_31  C27  C20  C21  C22   180.00   0.0  0
 033  CONST_32  C30  C29  C28  C27     0.00   0.0  0
 033  CONST_33  C30  C31  C32  C27     0.00   0.0  0
 033  CONST_34  C31  C32  C27  C28     0.00   0.0  0
 033  CONST_35  C31  C30  C29  C28     0.00   0.0  0
 033  CONST_36  C32  C27  C28  C29     0.00   0.0  0
 033  CONST_37  C32  C31  C30  C29     0.00   0.0  0
 033  CONST_38  C14  C12  C11  C3    180.00   0.0  0
 033  CONST_39  C14  C12  O13  C4    180.00   0.0  0
 033  CONST_40  C19  C18  C16  N15   180.00   0.0  0
 033  CONST_41  C21  C22  C16  N15   180.00   0.0  0
 033  CONST_42  S37  C30  C29  C28   180.00   0.0  0
 033  CONST_43  S37  C30  C31  C32   180.00   0.0  0
 033  CONST_44  H5   C5   C6   C1    180.00   0.0  0
 033  CONST_45  H6   C6   C1   C2    180.00   0.0  0
 033  CONST_46  H11  C11  C3   C2      0.00   0.0  0
 033  CONST_47  H1   C1   C2   C3    180.00   0.0  0
 033  CONST_48  H2   C2   C3   C4    180.00   0.0  0
 033  CONST_49  H19  C19  C18  C16   180.00   0.0  0
 033  CONST_50  H21  C21  C22  C16   180.00   0.0  0
 033  CONST_51  H22  C22  C16  C18   180.00   0.0  0
 033  CONST_52  H18  C18  C19  C20   180.00   0.0  0
 033  CONST_53  H28  C28  C27  C20     0.00   0.0  0
 033  CONST_54  H32  C32  C27  C20     0.00   0.0  0
 033  CONST_55  H29  C29  C28  C27   180.00   0.0  0
 033  CONST_56  H31  C31  C32  C27   180.00   0.0  0
 033  CONST_57  C16  N15  C14  C12   180.00   0.0  0
 033  CONST_58  C18  C16  N15  C14   180.00   0.0  0
 033  CONST_59  C22  C16  N15  C14     0.00   0.0  0
 033  CONST_60  H15  N15  C16  C18     0.00   0.0  0
 033  CONST_61  O17  C14  N15  C16     0.00   0.0  0
 033  Var_01    N15  C14  C12  C11   178.81  30.0  2
 033  Var_02    N38  S37  C30  C29  -117.72  30.0  2
 033  Var_03    C41  N38  S37  C30    54.47  30.0  3
 033  Var_04    H91  C9   C7   C8     59.01  30.0  3
 033  Var_05    H81  C8   C7   C9    -58.70  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
 033  chir_01  C41  C7  N38  C42  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
 033  plan-1  N15  0.020
 033  plan-1  C16  0.020
 033  plan-1  C18  0.020
 033  plan-1  C19  0.020
 033  plan-1  C20  0.020
 033  plan-1  C21  0.020
 033  plan-1  C22  0.020
 033  plan-1  C27  0.020
 033  plan-1  H18  0.020
 033  plan-1  H19  0.020
 033  plan-1  H21  0.020
 033  plan-1  H22  0.020
 033  plan-2  C20  0.020
 033  plan-2  C27  0.020
 033  plan-2  C28  0.020
 033  plan-2  C29  0.020
 033  plan-2  C30  0.020
 033  plan-2  C31  0.020
 033  plan-2  C32  0.020
 033  plan-2  S37  0.020
 033  plan-2  H28  0.020
 033  plan-2  H29  0.020
 033  plan-2  H31  0.020
 033  plan-2  H32  0.020
 033  plan-3  C1   0.020
 033  plan-3  C2   0.020
 033  plan-3  C3   0.020
 033  plan-3  C4   0.020
 033  plan-3  C5   0.020
 033  plan-3  C6   0.020
 033  plan-3  C11  0.020
 033  plan-3  C12  0.020
 033  plan-3  O13  0.020
 033  plan-3  C14  0.020
 033  plan-3  H1   0.020
 033  plan-3  H2   0.020
 033  plan-3  H5   0.020
 033  plan-3  H6   0.020
 033  plan-3  H11  0.020
 033  plan-4  C12  0.020
 033  plan-4  C14  0.020
 033  plan-4  N15  0.020
 033  plan-4  C16  0.020
 033  plan-4  O17  0.020
 033  plan-4  H15  0.020
 033  plan-5  C41  0.020
 033  plan-5  C42  0.020
 033  plan-5  O45  0.020
 033  plan-5  O50  0.020

