# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 09:21:56 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: (2R)-2-biphenyl-3-yl-N-{(2R)-2-hydroxy-3-[(pyridin-2-ylsulfonyl)amino]propyl}-4-methylpentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](C(=O)NC[C@@H](O)CN[S](=O)(=O)c1ccccn1)c2cccc(c2)c3ccccc3
#
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
 I10  I10  (2R)-2-biphenyl-3-yl-N-{(2R)-2-hydroxy-3-[(pyridin-2-ylsulfonyl)amino]propyl}-4-methylpentanamide  ligand  65  34  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I10
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
 I10  C1    C  CR16  0  -0.240  -4.3566  -1.7565  -2.3950
 I10  C2    C  CR16  0  -0.310  -3.2641  -1.0129  -2.8156
 I10  C3    C  CR6   0   0.087  -2.0874  -0.9825  -2.0653
 I10  C7    C  CR6   0   0.131  -0.9460  -0.1386  -2.4719
 I10  C8    C  CR16  0  -0.370   0.3647  -0.5223  -2.1929
 I10  C9    C  CR6   0   0.183   1.4506   0.2939  -2.4933
 I10  C10   C  CR16  0  -0.322   1.2174   1.5229  -3.1019
 I10  C11   C  CR16  0  -0.225  -0.0786   1.9071  -3.4163
 I10  C12   C  CR16  0  -0.336  -1.1524   1.0899  -3.1014
 I10  C13   C  CH1   0  -0.497   2.8328  -0.1423  -2.0522
 I10  C14   C  C     0   0.585   2.9386   0.3125  -0.5985
 I10  C16   C  CH2   0  -0.413   3.9931   0.3916  -2.8871
 I10  C20   C  CH3   0  -0.652   5.1727   0.5944  -5.0752
 I10  C24   C  CH3   0  -0.661   3.8719  -1.4947  -4.5800
 I10  N29   N  NH1   0  -0.621   2.7142  -0.6566   0.3072
 I10  C30   C  CH2   0  -0.314   2.4019  -0.4154   1.6949
 I10  C31   C  CH1   0   0.003   0.9235  -0.6890   1.9636
 I10  C35   C  CH2   0  -0.308   0.5588  -0.3659   3.4078
 I10  C4    C  CR16  0  -0.315  -2.0326  -1.7309  -0.8881
 I10  C5    C  CR16  0  -0.235  -3.1231  -2.4763  -0.4687
 I10  C6    C  CR16  0  -0.264  -4.2921  -2.4898  -1.2175
 I10  O15   O  O     0  -0.486   3.1554   1.4776  -0.3048
 I10  C17   C  CH1   0  -0.233   3.9512   0.0138  -4.3698
 I10  O34   O  OH1   0  -0.657   0.5769  -2.0159   1.6278
 I10  N36   N  NC1   0  -0.729  -0.8120  -0.7200   3.7405
 I10  S39   S  S     0   1.385  -2.0401   0.3473   3.8365
 I10  O40   O  OS    0  -0.657  -3.1300  -0.3351   4.5146
 I10  O41   O  OS    0  -0.657  -1.4966   1.5805   4.3790
 I10  C42   C  CR6   0   0.002  -2.6172   0.7107   2.1798
 I10  N43   N  N     0  -0.396  -1.7704   1.4150   1.4514
 I10  C44   C  CR16  0  -0.050  -2.1488   1.7502   0.2282
 I10  C45   C  CR16  0  -0.301  -3.3883   1.4031  -0.2978
 I10  C46   C  CR16  0  -0.123  -4.2547   0.6574   0.4787
 I10  C47   C  CR16  0  -0.277  -3.8648   0.2907   1.7613
 I10  H1    H  HCR6  0   0.255  -5.2592  -1.7648  -2.9924
 I10  H2    H  HCR6  0   0.249  -3.3282  -0.4554  -3.7420
 I10  H8    H  HCR6  0   0.241   0.5498  -1.4872  -1.7333
 I10  H10   H  HCR6  0   0.253   2.0402   2.1847  -3.3411
 I10  H11   H  HCR6  0   0.256  -0.2559   2.8611  -3.8959
 I10  H12   H  HCR6  0   0.254  -2.1575   1.4262  -3.3231
 I10  H13   H  HCH1  0   0.277   2.8602  -1.2354  -2.0822
 I10  H161  H  HCH2  0   0.238   4.9222   0.0019  -2.4558
 I10  H162  H  HCH2  0   0.236   4.0523   1.4784  -2.7887
 I10  H201  H  HCH3  0   0.227   5.1484   0.3866  -6.1460
 I10  H202  H  HCH3  0   0.224   5.2284   1.6772  -4.9490
 I10  H203  H  HCH3  0   0.214   6.0949   0.1659  -4.6753
 I10  H241  H  HCH3  0   0.215   4.6987  -2.0049  -4.0786
 I10  H242  H  HCH3  0   0.226   2.9397  -1.9166  -4.2004
 I10  H243  H  HCH3  0   0.230   3.9269  -1.7431  -5.6414
 I10  HN2   H  HNH1  0   0.397   2.5351  -1.5876  -0.0339
 I10  H301  H  HCH2  0   0.252   3.0262  -1.0518   2.3299
 I10  H302  H  HCH2  0   0.262   2.6465   0.6175   1.9384
 I10  H31   H  HCH1  0   0.250   0.3301  -0.0532   1.3024
 I10  H351  H  HCH2  0   0.258   1.2131  -0.9119   4.0937
 I10  H352  H  HCH2  0   0.272   0.7145   0.6931   3.6080
 I10  H4    H  HCR6  0   0.265  -1.1438  -1.7085  -0.2706
 I10  H5    H  HCR6  0   0.251  -3.0642  -3.0364   0.4556
 I10  H6    H  HCR6  0   0.254  -5.1458  -3.0671  -0.8867
 I10  H17   H  HCH1  0   0.223   3.0595   0.4640  -4.8193
 I10  HO3   H  HOH1  0   0.451   1.1044  -2.6240   2.1601
 I10  HN3   H  HNC1  0   0.413  -1.0988  -1.6586   3.4880
 I10  H44   H  HCR6  0   0.274  -1.4408   2.3206  -0.3602
 I10  H45   H  HCR6  0   0.282  -3.6562   1.7090  -1.2987
 I10  H46   H  HCR6  0   0.282  -5.2217   0.3584   0.0993
 I10  H47   H  HCR6  0   0.294  -4.5136  -0.2922   2.3979

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
 I10  C1   C2    aromatic  1.387  0.020  1.387
 I10  C1   C6    aromatic  1.389  0.020  1.389
 I10  C1   H1    single    0.930  0.020  1.080
 I10  C2   C3    aromatic  1.396  0.020  1.396
 I10  C2   H2    single    0.930  0.020  1.080
 I10  C3   C7    single    1.477  0.020  1.477
 I10  C3   C4    aromatic  1.396  0.020  1.396
 I10  C7   C8    aromatic  1.394  0.020  1.394
 I10  C7   C12   aromatic  1.396  0.020  1.396
 I10  C8   C9    aromatic  1.391  0.020  1.391
 I10  C8   H8    single    0.930  0.020  1.080
 I10  C9   C10   aromatic  1.391  0.020  1.391
 I10  C9   C13   single    1.515  0.020  1.515
 I10  C10  C11   aromatic  1.388  0.020  1.388
 I10  C10  H10   single    0.930  0.020  1.080
 I10  C11  C12   aromatic  1.386  0.020  1.386
 I10  C11  H11   single    0.930  0.020  1.080
 I10  C12  H12   single    0.930  0.020  1.080
 I10  C13  C14   single    1.527  0.020  1.527
 I10  C13  C16   single    1.526  0.020  1.526
 I10  C13  H13   single    0.970  0.020  1.090
 I10  C14  N29   single    1.345  0.020  1.345
 I10  C14  O15   double    1.221  0.020  1.221
 I10  C16  C17   single    1.531  0.020  1.531
 I10  C16  H161  single    0.970  0.020  1.090
 I10  C16  H162  single    0.970  0.020  1.090
 I10  C20  C17   single    1.525  0.020  1.525
 I10  C20  H201  single    0.970  0.020  1.090
 I10  C20  H202  single    0.970  0.020  1.090
 I10  C20  H203  single    0.970  0.020  1.090
 I10  C24  C17   single    1.525  0.020  1.525
 I10  C24  H241  single    0.970  0.020  1.090
 I10  C24  H242  single    0.970  0.020  1.090
 I10  C24  H243  single    0.970  0.020  1.090
 I10  N29  C30   single    1.443  0.020  1.443
 I10  N29  HN2   single    0.860  0.020  1.020
 I10  C30  C31   single    1.527  0.020  1.527
 I10  C30  H301  single    0.970  0.020  1.090
 I10  C30  H302  single    0.970  0.020  1.090
 I10  C31  C35   single    1.524  0.020  1.524
 I10  C31  O34   single    1.412  0.020  1.412
 I10  C31  H31   single    0.970  0.020  1.090
 I10  C35  N36   single    1.454  0.020  1.454
 I10  C35  H351  single    0.970  0.020  1.090
 I10  C35  H352  single    0.970  0.020  1.090
 I10  C4   C5    aromatic  1.386  0.020  1.386
 I10  C4   H4    single    0.930  0.020  1.080
 I10  C5   C6    aromatic  1.388  0.020  1.388
 I10  C5   H5    single    0.930  0.020  1.080
 I10  C6   H6    single    0.930  0.020  1.080
 I10  C17  H17   single    0.970  0.020  1.090
 I10  O34  HO3   single    0.850  0.020  0.980
 I10  N36  S39   single    1.630  0.020  1.630
 I10  N36  HN3   single    0.890  0.020  1.040
 I10  S39  O40   double    1.454  0.020  1.454
 I10  S39  O41   double    1.453  0.020  1.453
 I10  S39  C42   single    1.792  0.020  1.792
 I10  C42  N43   aromatic  1.320  0.020  1.320
 I10  C42  C47   aromatic  1.381  0.020  1.381
 I10  N43  C44   aromatic  1.324  0.020  1.324
 I10  C44  C45   aromatic  1.391  0.020  1.391
 I10  C44  H44   single    0.930  0.020  1.080
 I10  C45  C46   aromatic  1.382  0.020  1.382
 I10  C45  H45   single    0.930  0.020  1.080
 I10  C46  C47   aromatic  1.390  0.020  1.390
 I10  C46  H46   single    0.930  0.020  1.080
 I10  C47  H47   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
 I10  H1    C1   C6    120.18  3.000
 I10  H1    C1   C2    119.58  3.000
 I10  C6    C1   C2    120.24  3.000
 I10  H2    C2   C3    119.89  3.000
 I10  H2    C2   C1    119.26  3.000
 I10  C3    C2   C1    120.85  3.000
 I10  C4    C3   C7    120.55  3.000
 I10  C4    C3   C2    118.34  3.000
 I10  C7    C3   C2    121.07  3.000
 I10  C12   C7   C8    118.13  3.000
 I10  C12   C7   C3    120.86  3.000
 I10  C8    C7   C3    120.96  3.000
 I10  H8    C8   C9    118.69  3.000
 I10  H8    C8   C7    119.35  3.000
 I10  C9    C8   C7    121.96  3.000
 I10  C13   C9   C10   122.32  3.000
 I10  C13   C9   C8    118.71  3.000
 I10  C10   C9   C8    118.81  3.000
 I10  H10   C10  C11   119.37  3.000
 I10  H10   C10  C9    120.61  3.000
 I10  C11   C10  C9    120.01  3.000
 I10  H11   C11  C12   119.57  3.000
 I10  H11   C11  C10   119.83  3.000
 I10  C12   C11  C10   120.59  3.000
 I10  H12   C12  C11   119.32  3.000
 I10  H12   C12  C7    120.19  3.000
 I10  C11   C12  C7    120.47  3.000
 I10  H13   C13  C16   108.40  3.000
 I10  H13   C13  C14   108.79  3.000
 I10  C16   C13  C14   111.35  3.000
 I10  H13   C13  C9    107.61  3.000
 I10  C16   C13  C9    115.70  3.000
 I10  C14   C13  C9    104.75  3.000
 I10  O15   C14  N29   123.71  3.000
 I10  O15   C14  C13   121.71  3.000
 I10  N29   C14  C13   114.51  3.000
 I10  H162  C16  H161  105.80  3.000
 I10  H162  C16  C17   109.52  3.000
 I10  H161  C16  C17   108.46  3.000
 I10  H162  C16  C13   109.87  3.000
 I10  H161  C16  C13   107.75  3.000
 I10  C17   C16  C13   115.01  3.000
 I10  H203  C20  H202  107.67  3.000
 I10  H203  C20  H201  107.66  3.000
 I10  H202  C20  H201  107.67  3.000
 I10  H203  C20  C17   110.94  3.000
 I10  H202  C20  C17   111.40  3.000
 I10  H201  C20  C17   111.32  3.000
 I10  H243  C24  H242  107.06  3.000
 I10  H243  C24  H241  107.56  3.000
 I10  H242  C24  H241  107.82  3.000
 I10  H243  C24  C17   110.88  3.000
 I10  H242  C24  C17   112.26  3.000
 I10  H241  C24  C17   111.04  3.000
 I10  HN2   N29  C30   116.21  3.000
 I10  HN2   N29  C14   117.86  3.000
 I10  C30   N29  C14   124.28  3.000
 I10  H302  C30  H301  107.07  3.000
 I10  H302  C30  C31   110.37  3.000
 I10  H301  C30  C31   110.23  3.000
 I10  H302  C30  N29   108.96  3.000
 I10  H301  C30  N29   109.72  3.000
 I10  C31   C30  N29   110.42  3.000
 I10  H31   C31  O34   105.64  3.000
 I10  H31   C31  C35   108.67  3.000
 I10  O34   C31  C35   111.45  3.000
 I10  H31   C31  C30   108.37  3.000
 I10  O34   C31  C30   111.36  3.000
 I10  C35   C31  C30   111.12  3.000
 I10  H352  C35  H351  106.53  3.000
 I10  H352  C35  N36   109.24  3.000
 I10  H351  C35  N36   107.38  3.000
 I10  H352  C35  C31   110.25  3.000
 I10  H351  C35  C31   110.19  3.000
 I10  N36   C35  C31   113.00  3.000
 I10  H4    C4   C5    118.98  3.000
 I10  H4    C4   C3    120.15  3.000
 I10  C5    C4   C3    120.84  3.000
 I10  H5    C5   C6    120.09  3.000
 I10  H5    C5   C4    119.60  3.000
 I10  C6    C5   C4    120.30  3.000
 I10  H6    C6   C5    120.29  3.000
 I10  H6    C6   C1    120.27  3.000
 I10  C5    C6   C1    119.43  3.000
 I10  H17   C17  C24   107.91  3.000
 I10  H17   C17  C20   107.80  3.000
 I10  C24   C17  C20   110.75  3.000
 I10  H17   C17  C16   108.56  3.000
 I10  C24   C17  C16   112.27  3.000
 I10  C20   C17  C16   109.40  3.000
 I10  HO3   O34  C31   109.08  3.000
 I10  HN3   N36  S39   114.08  3.000
 I10  HN3   N36  C35   115.80  3.000
 I10  S39   N36  C35   124.35  3.000
 I10  C42   S39  O41   107.08  3.000
 I10  C42   S39  O40   106.56  3.000
 I10  O41   S39  O40   120.32  3.000
 I10  C42   S39  N36   108.72  3.000
 I10  O41   S39  N36   107.22  3.000
 I10  O40   S39  N36   106.56  3.000
 I10  C47   C42  N43   125.04  3.000
 I10  C47   C42  S39   120.63  3.000
 I10  N43   C42  S39   114.32  3.000
 I10  C44   N43  C42   117.49  3.000
 I10  H44   C44  C45   120.58  3.000
 I10  H44   C44  N43   116.66  3.000
 I10  C45   C44  N43   122.76  3.000
 I10  H45   C45  C46   121.19  3.000
 I10  H45   C45  C44   120.05  3.000
 I10  C46   C45  C44   118.75  3.000
 I10  H46   C46  C47   120.12  3.000
 I10  H46   C46  C45   120.86  3.000
 I10  C47   C46  C45   119.01  3.000
 I10  H47   C47  C46   121.19  3.000
 I10  H47   C47  C42   121.89  3.000
 I10  C46   C47  C42   116.92  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
 I10  CONST_01  C7    C3   C2   C1    180.00   0.0  0
 I10  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 I10  CONST_03  C4    C5   C6   C1      0.00   0.0  0
 I10  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 I10  CONST_07  C5    C4   C3   C2      0.00   0.0  0
 I10  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 I10  CONST_09  C9    C8   C7   C3    180.00   0.0  0
 I10  CONST_10  C11   C12  C7   C3    180.00   0.0  0
 I10  CONST_11  C6    C5   C4   C3      0.00   0.0  0
 I10  CONST_12  C5    C4   C3   C7    180.00   0.0  0
 I10  CONST_13  C10   C9   C8   C7      0.00   0.0  0
 I10  CONST_14  C10   C11  C12  C7      0.00   0.0  0
 I10  CONST_16  C11   C12  C7   C8      0.00   0.0  0
 I10  CONST_17  C11   C10  C9   C8      0.00   0.0  0
 I10  CONST_18  C12   C7   C8   C9      0.00   0.0  0
 I10  CONST_19  C12   C11  C10  C9      0.00   0.0  0
 I10  CONST_21  C45   C44  N43  C42     0.00   0.0  0
 I10  CONST_22  C45   C46  C47  C42     0.00   0.0  0
 I10  CONST_23  C46   C47  C42  N43     0.00   0.0  0
 I10  CONST_24  C46   C45  C44  N43     0.00   0.0  0
 I10  CONST_25  C47   C42  N43  C44     0.00   0.0  0
 I10  CONST_26  C47   C46  C45  C44     0.00   0.0  0
 I10  CONST_27  C13   C9   C8   C7    180.00   0.0  0
 I10  CONST_28  C13   C9   C10  C11   180.00   0.0  0
 I10  CONST_29  C44   N43  C42  S39   180.00   0.0  0
 I10  CONST_30  C46   C47  C42  S39   180.00   0.0  0
 I10  CONST_31  H5    C5   C6   C1    180.00   0.0  0
 I10  CONST_32  H6    C6   C1   C2    180.00   0.0  0
 I10  CONST_33  H4    C4   C3   C2    180.00   0.0  0
 I10  CONST_34  H1    C1   C2   C3    180.00   0.0  0
 I10  CONST_35  H8    C8   C7   C3      0.00   0.0  0
 I10  CONST_36  H12   C12  C7   C3      0.00   0.0  0
 I10  CONST_37  H2    C2   C3   C7      0.00   0.0  0
 I10  CONST_38  H11   C11  C12  C7    180.00   0.0  0
 I10  CONST_39  H10   C10  C9   C8    180.00   0.0  0
 I10  CONST_40  H44   C44  N43  C42   180.00   0.0  0
 I10  CONST_41  H46   C46  C47  C42   180.00   0.0  0
 I10  CONST_42  H47   C47  C42  N43   180.00   0.0  0
 I10  CONST_43  H45   C45  C44  N43   180.00   0.0  0
 I10  CONST_45  O15   C14  N29  C30     0.00   0.0  0
 I10  CONST_46  HN2   N29  C14  C13     0.00   0.0  0
 I10  Var_01    N43   C42  S39  N36   -69.76  30.0  2
 I10  Var_02    C42   S39  N36  C35    79.80  30.0  3
 I10  Var_03    C20   C17  C16  C13  -179.25  30.0  3
 I10  Var_04    C31   C30  N29  C14   105.92  30.0  3
 I10  Var_05    S39   N36  C35  C31  -101.73  30.0  3
 I10  Var_06    H201  C20  C17  C16  -177.11  30.0  3
 I10  Var_07    H241  C24  C17  C16   -55.77  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
 I10  chir_01  C13  C9   C14  C16  positiv
 I10  chir_02  C31  O34  C30  C35  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
 I10  plan-1  C1   0.020
 I10  plan-1  C2   0.020
 I10  plan-1  C3   0.020
 I10  plan-1  C7   0.020
 I10  plan-1  C4   0.020
 I10  plan-1  C5   0.020
 I10  plan-1  C6   0.020
 I10  plan-1  H1   0.020
 I10  plan-1  H2   0.020
 I10  plan-1  H4   0.020
 I10  plan-1  H5   0.020
 I10  plan-1  H6   0.020
 I10  plan-2  C3   0.020
 I10  plan-2  C7   0.020
 I10  plan-2  C8   0.020
 I10  plan-2  C9   0.020
 I10  plan-2  C10  0.020
 I10  plan-2  C11  0.020
 I10  plan-2  C12  0.020
 I10  plan-2  C13  0.020
 I10  plan-2  H8   0.020
 I10  plan-2  H10  0.020
 I10  plan-2  H11  0.020
 I10  plan-2  H12  0.020
 I10  plan-3  S39  0.020
 I10  plan-3  C42  0.020
 I10  plan-3  N43  0.020
 I10  plan-3  C44  0.020
 I10  plan-3  C45  0.020
 I10  plan-3  C46  0.020
 I10  plan-3  C47  0.020
 I10  plan-3  H44  0.020
 I10  plan-3  H45  0.020
 I10  plan-3  H46  0.020
 I10  plan-3  H47  0.020
 I10  plan-4  C13  0.020
 I10  plan-4  C14  0.020
 I10  plan-4  N29  0.020
 I10  plan-4  C30  0.020
 I10  plan-4  O15  0.020
 I10  plan-4  HN2  0.020

