# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 07:59:21 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: (2S)-2-[3-(aminomethyl)phenyl]-3-[(S)-{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](N[S](=O)(=O)c1cccc2nsnc12)[P@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3
#
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
 281  281  '(2S)-2-[3-(aminomethyl)phenyl]-3-[(S)-{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid'  ligand  58  33  .  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_281
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
 281  C35   C  CR56  0   0.289  -3.2066   2.0030  -0.0061
 281  N42   N  N     0  -0.554  -2.5089   2.0762   1.1160
 281  S41   S  S2    0   0.635  -1.9022   3.5709   1.2011
 281  N40   N  N     0  -0.537  -2.4887   4.1842  -0.1672
 281  C36   C  CR56  0   0.238  -3.1944   3.2286  -0.7559
 281  C37   C  CR16  0  -0.261  -3.8831   3.3345  -1.9908
 281  C38   C  CR16  0  -0.247  -4.5534   2.2410  -2.4417
 281  C39   C  CR16  0  -0.253  -4.5800   1.0219  -1.7060
 281  C34   C  CR6   0  -0.227  -3.9252   0.8876  -0.5186
 281  S32   S  S     0   1.400  -4.0022  -0.6467   0.3691
 281  O33   O  OS    0  -0.633  -4.0834  -0.3301   1.7806
 281  O32   O  OS    0  -0.647  -5.0352  -1.4423  -0.2693
 281  N31   N  NC1   0  -0.748  -2.5991  -1.4317   0.1001
 281  C27   C  CH1   0  -0.328  -1.3617  -1.2543   0.8389
 281  C28   C  CH1   0  -0.249  -0.9825  -2.5073   1.6497
 281  C30   C  CH3   0  -0.644  -1.9929  -2.7546   2.7639
 281  C29   C  CH3   0  -0.674  -0.8158  -3.7528   0.7845
 281  P24   P  P     0   1.268  -0.0812  -0.7615  -0.3996
 281  O25   O  OH1   0  -0.740  -0.2947   0.8184  -0.6719
 281  O26   O  O     0  -0.702  -0.2220  -1.4958  -1.6902
 281  C15   C  CH2   0  -0.740   1.5508  -0.8966   0.3818
 281  C1    C  CH1   0  -0.456   2.6657  -0.6671  -0.6407
 281  C2    C  C     0   0.573   2.7843  -1.8461  -1.5888
 281  O14   O  O     0  -0.433   2.5929  -2.9931  -1.2752
 281  O13   O  OH1   0  -0.585   3.1985  -1.4683  -2.7882
 281  C3    C  CR6   0   0.176   4.0113  -0.4705   0.0322
 281  C8    C  CR16  0  -0.360   4.7410   0.6863  -0.2116
 281  C4    C  CR16  0  -0.310   4.5268  -1.4342   0.8971
 281  C5    C  CR16  0  -0.225   5.7543  -1.2280   1.5061
 281  C6    C  CR16  0  -0.321   6.4742  -0.0664   1.2574
 281  C7    C  CR6   0   0.109   5.9780   0.9021   0.3922
 281  C9    C  CH2   0  -0.339   6.7777   2.1462   0.0983
 281  N10   N  NH2   0  -0.792   5.9325   3.3224  -0.0115
 281  H37   H  HCR6  0   0.294  -3.8683   4.2632  -2.5440
 281  H38   H  HCR6  0   0.290  -5.0930   2.2835  -3.3774
 281  H39   H  HCR6  0   0.302  -5.1445   0.1944  -2.1128
 281  HN31  H  HNC1  0   0.424  -2.5516  -1.9119  -0.7916
 281  H27   H  HCH1  0   0.317  -1.4798  -0.4224   1.5393
 281  H28   H  HCH1  0   0.248  -0.0233  -2.2838   2.1272
 281  H301  H  HCH3  0   0.223  -2.9794  -2.9939   2.3659
 281  H302  H  HCH3  0   0.234  -1.6706  -3.5975   3.3759
 281  H303  H  HCH3  0   0.233  -2.0915  -1.8862   3.4155
 281  H291  H  HCH3  0   0.238  -0.0484  -3.6410   0.0187
 281  H292  H  HCH3  0   0.241  -0.5318  -4.6012   1.4074
 281  H293  H  HCH3  0   0.227  -1.7516  -4.0160   0.2876
 281  HO25  H  HOH1  0   0.482  -0.0619   1.3987   0.0636
 281  H151  H  HCH2  0   0.315   1.6179  -0.1659   1.1912
 281  H152  H  HCH2  0   0.300   1.6491  -1.8814   0.8389
 281  H1    H  HCH1  0   0.302   2.4542   0.2299  -1.2271
 281  HO13  H  HOH1  0   0.482   3.3307  -2.2436  -3.3552
 281  H8    H  HCR6  0   0.248   4.3382   1.4433  -0.8737
 281  H4    H  HCR6  0   0.254   3.9768  -2.3436   1.1065
 281  H5    H  HCR6  0   0.256   6.1509  -1.9736   2.1829
 281  H6    H  HCR6  0   0.250   7.4292   0.0898   1.7453
 281  H91   H  HCH2  0   0.216   7.5719   2.2341   0.8515
 281  H92   H  HCH2  0   0.242   7.2888   2.0125  -0.8599
 281  H101  H  HNH2  0   0.344   5.5669   3.5609   0.9019
 281  H102  H  HNH2  0   0.354   6.4963   4.1114  -0.3000

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
 281  C35  N42   aromatic  1.323  0.020  1.323
 281  C35  C36   aromatic  1.437  0.020  1.437
 281  C35  C34   aromatic  1.422  0.020  1.422
 281  N42  S41   aromatic  1.615  0.020  1.615
 281  S41  N40   aromatic  1.610  0.020  1.610
 281  N40  C36   aromatic  1.326  0.020  1.326
 281  C36  C37   aromatic  1.418  0.020  1.418
 281  C37  C38   aromatic  1.360  0.020  1.360
 281  C37  H37   single    0.930  0.020  1.080
 281  C38  C39   aromatic  1.424  0.020  1.424
 281  C38  H38   single    0.930  0.020  1.080
 281  C39  C34   aromatic  1.363  0.020  1.363
 281  C39  H39   single    0.930  0.020  1.080
 281  C34  S32   single    1.774  0.020  1.774
 281  S32  O32   double    1.452  0.020  1.452
 281  S32  N31   single    1.630  0.020  1.630
 281  S32  O33   double    1.449  0.020  1.449
 281  N31  C27   single    1.452  0.020  1.452
 281  N31  HN31  single    0.860  0.020  1.020
 281  C27  P24   single    1.848  0.020  1.848
 281  C27  C28   single    1.540  0.020  1.540
 281  C27  H27   single    0.970  0.020  1.090
 281  C28  C30   single    1.524  0.020  1.524
 281  C28  C29   single    1.526  0.020  1.526
 281  C28  H28   single    0.970  0.020  1.090
 281  C30  H301  single    0.970  0.020  1.090
 281  C30  H302  single    0.970  0.020  1.090
 281  C30  H303  single    0.970  0.020  1.090
 281  C29  H291  single    0.970  0.020  1.090
 281  C29  H292  single    0.970  0.020  1.090
 281  C29  H293  single    0.970  0.020  1.090
 281  P24  C15   single    1.814  0.020  1.814
 281  P24  O26   double    1.492  0.020  1.492
 281  P24  O25   single    1.617  0.020  1.617
 281  O25  HO25  single    0.850  0.020  0.980
 281  C15  C1    single    1.530  0.020  1.530
 281  C15  H151  single    0.970  0.020  1.090
 281  C15  H152  single    0.970  0.020  1.090
 281  C1   C3    single    1.517  0.020  1.517
 281  C1   C2    single    1.518  0.020  1.518
 281  C1   H1    single    0.970  0.020  1.090
 281  C2   O14   double    1.204  0.020  1.204
 281  C2   O13   single    1.324  0.020  1.324
 281  O13  HO13  single    0.850  0.020  0.980
 281  C3   C4    aromatic  1.394  0.020  1.394
 281  C3   C8    aromatic  1.389  0.020  1.389
 281  C8   C7    aromatic  1.393  0.020  1.393
 281  C8   H8    single    0.930  0.020  1.080
 281  C4   C5    aromatic  1.386  0.020  1.386
 281  C4   H4    single    0.930  0.020  1.080
 281  C5   C6    aromatic  1.389  0.020  1.389
 281  C5   H5    single    0.930  0.020  1.080
 281  C6   C7    aromatic  1.390  0.020  1.390
 281  C6   H6    single    0.930  0.020  1.080
 281  C7   C9    single    1.508  0.020  1.508
 281  C9   N10   single    1.453  0.020  1.453
 281  C9   H91   single    0.970  0.020  1.090
 281  C9   H92   single    0.970  0.020  1.090
 281  N10  H101  single    0.890  0.020  1.040
 281  N10  H102  single    0.890  0.020  1.040

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
 281  C34   C35  C36   119.02  3.000
 281  C34   C35  N42   127.97  3.000
 281  C36   C35  N42   113.01  3.000
 281  S41   N42  C35   107.09  3.000
 281  N40   S41  N42    99.84  3.000
 281  C36   N40  S41   107.26  3.000
 281  C37   C36  N40   126.25  3.000
 281  C37   C36  C35   120.94  3.000
 281  N40   C36  C35   112.80  3.000
 281  H37   C37  C38   121.87  3.000
 281  H37   C37  C36   120.21  3.000
 281  C38   C37  C36   117.92  3.000
 281  H38   C38  C39   118.13  3.000
 281  H38   C38  C37   120.11  3.000
 281  C39   C38  C37   121.76  3.000
 281  H39   C39  C34   120.22  3.000
 281  H39   C39  C38   118.07  3.000
 281  C34   C39  C38   121.71  3.000
 281  S32   C34  C39   120.03  3.000
 281  S32   C34  C35   121.32  3.000
 281  C39   C34  C35   118.65  3.000
 281  N31   S32  O32   106.02  3.000
 281  N31   S32  O33   108.32  3.000
 281  O32   S32  O33   120.55  3.000
 281  O33   S32  C34   107.51  3.000
 281  N31   S32  C34   107.25  3.000
 281  O32   S32  C34   106.55  3.000
 281  HN31  N31  C27   117.74  3.000
 281  HN31  N31  S32   114.43  3.000
 281  C27   N31  S32   126.20  3.000
 281  H27   C27  P24   107.52  3.000
 281  H27   C27  C28   107.96  3.000
 281  P24   C27  C28   113.52  3.000
 281  H27   C27  N31   109.07  3.000
 281  C28   C27  N31   112.23  3.000
 281  P24   C27  N31   106.38  3.000
 281  H28   C28  C29   108.56  3.000
 281  H28   C28  C30   107.17  3.000
 281  C29   C28  C30   110.76  3.000
 281  H28   C28  C27   106.22  3.000
 281  C29   C28  C27   113.12  3.000
 281  C30   C28  C27   110.71  3.000
 281  H303  C30  H302  107.88  3.000
 281  H303  C30  H301  108.13  3.000
 281  H302  C30  H301  107.62  3.000
 281  H303  C30  C28   111.57  3.000
 281  H302  C30  C28   109.86  3.000
 281  H301  C30  C28   111.63  3.000
 281  H293  C29  H292  107.20  3.000
 281  H293  C29  H291  107.96  3.000
 281  H292  C29  H291  107.33  3.000
 281  H293  C29  C28   111.18  3.000
 281  H292  C29  C28   109.87  3.000
 281  H291  C29  C28   113.06  3.000
 281  C15   P24  O26   114.89  3.000
 281  O26   P24  O25   108.83  3.000
 281  C15   P24  O25   105.30  3.000
 281  O25   P24  C27   106.37  3.000
 281  O26   P24  C27   112.53  3.000
 281  C15   P24  C27   108.34  3.000
 281  HO25  O25  P24   115.29  3.000
 281  H152  C15  H151  106.74  3.000
 281  H152  C15  C1    110.49  3.000
 281  H151  C15  C1    110.49  3.000
 281  H152  C15  P24   109.20  3.000
 281  H151  C15  P24   108.93  3.000
 281  C1    C15  P24   110.88  3.000
 281  H1    C1   C3    107.66  3.000
 281  H1    C1   C2    108.52  3.000
 281  C3    C1   C2    107.97  3.000
 281  H1    C1   C15   109.93  3.000
 281  C2    C1   C15   110.97  3.000
 281  C3    C1   C15   111.67  3.000
 281  O13   C2   O14   123.87  3.000
 281  O13   C2   C1    111.64  3.000
 281  O14   C2   C1    124.39  3.000
 281  HO13  O13  C2    110.14  3.000
 281  C4    C3   C8    119.36  3.000
 281  C8    C3   C1    119.73  3.000
 281  C4    C3   C1    120.91  3.000
 281  H8    C8   C7    119.13  3.000
 281  H8    C8   C3    119.59  3.000
 281  C7    C8   C3    121.28  3.000
 281  H4    C4   C5    119.32  3.000
 281  H4    C4   C3    120.84  3.000
 281  C5    C4   C3    119.84  3.000
 281  H5    C5   C6    119.88  3.000
 281  H5    C5   C4    119.80  3.000
 281  C6    C5   C4    120.32  3.000
 281  H6    C6   C7    119.62  3.000
 281  H6    C6   C5    119.78  3.000
 281  C7    C6   C5    120.60  3.000
 281  C9    C7   C6    120.45  3.000
 281  C9    C7   C8    120.94  3.000
 281  C6    C7   C8    118.60  3.000
 281  H92   C9   H91   105.82  3.000
 281  H92   C9   N10   107.73  3.000
 281  H91   C9   N10   114.07  3.000
 281  H92   C9   C7    108.52  3.000
 281  H91   C9   C7    108.42  3.000
 281  N10   C9   C7    111.98  3.000
 281  H102  N10  H101  105.95  3.000
 281  H102  N10  C9    109.19  3.000
 281  H101  N10  C9    109.43  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
 281  CONST_01  N40   S41  N42  C35    0.00   0.0  0
 281  CONST_02  S41   N40  C36  C35    0.00   0.0  0
 281  CONST_03  C38   C37  C36  C35    0.00   0.0  0
 281  CONST_04  C38   C39  C34  C35    0.00   0.0  0
 281  CONST_05  N40   C36  C35  N42    0.00   0.0  0
 281  CONST_06  C37   C36  C35  N42  180.00   0.0  0
 281  CONST_07  C39   C34  C35  N42  180.00   0.0  0
 281  CONST_08  C36   N40  S41  N42    0.00   0.0  0
 281  CONST_09  C36   C35  N42  S41    0.00   0.0  0
 281  CONST_10  C34   C35  N42  S41  180.00   0.0  0
 281  CONST_11  C37   C36  N40  S41  180.00   0.0  0
 281  CONST_12  C34   C35  C36  N40  180.00   0.0  0
 281  CONST_13  C38   C37  C36  N40  180.00   0.0  0
 281  CONST_14  C39   C34  C35  C36    0.00   0.0  0
 281  CONST_15  C39   C38  C37  C36    0.00   0.0  0
 281  CONST_16  C34   C35  C36  C37    0.00   0.0  0
 281  CONST_17  C34   C39  C38  C37    0.00   0.0  0
 281  CONST_18  C6    C5   C4   C3     0.00   0.0  0
 281  CONST_19  C6    C7   C8   C3     0.00   0.0  0
 281  CONST_20  C5    C4   C3   C8     0.00   0.0  0
 281  CONST_21  C5    C6   C7   C8     0.00   0.0  0
 281  CONST_22  C7    C8   C3   C4     0.00   0.0  0
 281  CONST_23  C7    C6   C5   C4     0.00   0.0  0
 281  CONST_24  S32   C34  C35  N42    0.00   0.0  0
 281  CONST_25  S32   C34  C35  C36  180.00   0.0  0
 281  CONST_26  S32   C34  C39  C38  180.00   0.0  0
 281  CONST_27  C5    C4   C3   C1   180.00   0.0  0
 281  CONST_28  C7    C8   C3   C1   180.00   0.0  0
 281  CONST_29  C9    C7   C8   C3   180.00   0.0  0
 281  CONST_30  C9    C7   C6   C5   180.00   0.0  0
 281  CONST_31  H37   C37  C36  C35  180.00   0.0  0
 281  CONST_32  H39   C39  C34  C35  180.00   0.0  0
 281  CONST_33  H38   C38  C37  C36  180.00   0.0  0
 281  CONST_34  H5    C5   C4   C3   180.00   0.0  0
 281  CONST_35  H4    C4   C3   C8   180.00   0.0  0
 281  CONST_36  H6    C6   C7   C8   180.00   0.0  0
 281  CONST_37  H8    C8   C3   C4   180.00   0.0  0
 281  CONST_38  HO13  O13  C2   C1   180.00   0.0  0
 281  Var_01    O32   S32  C34  C35  167.54  30.0  2
 281  Var_02    N10   C9   C7   C8    39.20  30.0  2
 281  Var_03    C27   N31  S32  C34   85.30  30.0  3
 281  Var_04    H101  N10  C9   C7    70.11  30.0  3
 281  Var_05    C1    C15  P24  C27  173.08  30.0  3
 281  Var_06    H301  C30  C28  C27   65.06  30.0  3
 281  Var_07    H291  C29  C28  C27   59.16  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
 281  chir_01  C27  N31  P24  C28  positiv
 281  chir_03  C1   C15  C3   C2   negativ
 281  chir_04  P24  C15  O26  O25  both

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
 281  plan-1  C1    0.020
 281  plan-1  C3    0.020
 281  plan-1  C8    0.020
 281  plan-1  C4    0.020
 281  plan-1  C5    0.020
 281  plan-1  C6    0.020
 281  plan-1  C7    0.020
 281  plan-1  C9    0.020
 281  plan-1  H8    0.020
 281  plan-1  H4    0.020
 281  plan-1  H5    0.020
 281  plan-1  H6    0.020
 281  plan-2  C35   0.020
 281  plan-2  N42   0.020
 281  plan-2  S41   0.020
 281  plan-2  N40   0.020
 281  plan-2  C36   0.020
 281  plan-2  C37   0.020
 281  plan-2  C38   0.020
 281  plan-2  C39   0.020
 281  plan-2  C34   0.020
 281  plan-2  S32   0.020
 281  plan-2  H37   0.020
 281  plan-2  H38   0.020
 281  plan-2  H39   0.020
 281  plan-3  C1    0.020
 281  plan-3  C2    0.020
 281  plan-3  O14   0.020
 281  plan-3  O13   0.020
 281  plan-3  HO13  0.020

