# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 18:57:52 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: (2S)-2-[3-(aminomethyl)phenyl]-3-{(R)-hydroxy[(1R)-2-methyl-1-{[(3-phenylpropyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](N[S](=O)(=O)CCCc1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2
#
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
 528  528  '(2S)-2-[3-(aminomethyl)phenyl]-3-{(R)-hydroxy[(1R)-2-methyl-1-{[(3-phenylpropyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid'  ligand  66  33  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_528
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
 528  C37   C  CR16  0  -0.311   5.1359   3.1503   0.2171
 528  C38   C  CR16  0  -0.239   6.2692   3.9132  -0.0323
 528  C41   C  CR16  0  -0.273   7.4796   3.5778   0.5606
 528  C40   C  CR16  0  -0.239   7.5472   2.4760   1.4038
 528  C39   C  CR16  0  -0.309   6.4112   1.7162   1.6495
 528  C36   C  CR6   0   0.132   5.1914   2.0435   1.0613
 528  C35   C  CH2   0  -0.509   3.9741   1.1933   1.2931
 528  C34   C  CH2   0  -0.432   3.8966   0.0463   0.2828
 528  C33   C  CH2   0  -0.605   2.6436  -0.7877   0.5081
 528  S32   S  S     0   1.365   2.5758  -2.1665  -0.6278
 528  O32   O  OS    0  -0.669   2.5277  -1.6209  -1.9785
 528  O33   O  OS    0  -0.676   3.6402  -3.0941  -0.2697
 528  N31   N  NC1   0  -0.733   1.1722  -2.9696  -0.3727
 528  C27   C  CH1   0  -0.319  -0.1094  -2.5606  -0.9135
 528  C28   C  CH1   0  -0.218  -0.7001  -3.6567  -1.8210
 528  C30   C  CH3   0  -0.688  -2.0709  -3.2709  -2.3707
 528  C29   C  CH3   0  -0.648   0.2518  -3.9519  -2.9766
 528  P24   P  P     0   1.259  -1.1689  -1.9639   0.4856
 528  O25   O  O     0  -0.696  -0.3571  -1.3058   1.5539
 528  O26   O  OH1   0  -0.755  -1.9079  -3.3284   0.9261
 528  C15   C  CH2   0  -0.735  -2.4287  -0.8233  -0.1868
 528  C1    C  CH1   0  -0.469  -2.7788   0.3106   0.7761
 528  C2    C  C     0   0.592  -3.3745  -0.2141   2.0641
 528  O14   O  O     0  -0.452  -3.5541  -1.3839   2.3129
 528  O13   O  OH1   0  -0.575  -3.6831   0.7599   2.8976
 528  C3    C  CR6   0   0.192  -3.7120   1.3057   0.1211
 528  C8    C  CR16  0  -0.391  -3.2809   2.6005  -0.1430
 528  C4    C  CR16  0  -0.313  -4.9948   0.9273  -0.2615
 528  C5    C  CR16  0  -0.225  -5.8245   1.8389  -0.8988
 528  C6    C  CR16  0  -0.299  -5.3822   3.1275  -1.1614
 528  C7    C  CR6   0   0.117  -4.1033   3.5247  -0.7804
 528  C9    C  CH2   0  -0.343  -3.6214   4.9321  -1.0270
 528  N10   N  NH2   0  -0.792  -4.0349   5.4226  -2.3299
 528  H37   H  HCR6  0   0.247   4.1942   3.4214  -0.2469
 528  H38   H  HCR6  0   0.253   6.2059   4.7724  -0.6879
 528  H41   H  HCR6  0   0.253   8.3634   4.1731   0.3699
 528  H40   H  HCR6  0   0.253   8.4853   2.2100   1.8746
 528  H39   H  HCR6  0   0.247   6.4709   0.8597   2.3114
 528  H351  H  HCH2  0   0.250   3.9906   0.7822   2.3056
 528  H352  H  HCH2  0   0.250   3.0730   1.8067   1.2156
 528  H341  H  HCH2  0   0.254   3.8944   0.4554  -0.7295
 528  H342  H  HCH2  0   0.252   4.7875  -0.5785   0.3769
 528  H331  H  HCH2  0   0.291   2.6096  -1.2106   1.5130
 528  H332  H  HCH2  0   0.292   1.7359  -0.2017   0.3618
 528  HN31  H  HNC1  0   0.421   1.1877  -3.6131   0.4081
 528  H27   H  HCH1  0   0.295   0.0574  -1.6732  -1.5345
 528  H28   H  HCH1  0   0.240  -0.8067  -4.5668  -1.2229
 528  H301  H  HCH3  0   0.225  -2.0473  -2.2830  -2.8372
 528  H302  H  HCH3  0   0.250  -2.3802  -3.9826  -3.1362
 528  H303  H  HCH3  0   0.237  -2.8489  -3.2716  -1.6093
 528  H291  H  HCH3  0   0.233   1.2435  -4.2387  -2.6322
 528  H292  H  HCH3  0   0.232  -0.1410  -4.7732  -3.5769
 528  H293  H  HCH3  0   0.219   0.3569  -3.0826  -3.6292
 528  HO26  H  HOH1  0   0.489  -2.6373  -3.1496   1.5397
 528  H151  H  HCH2  0   0.307  -2.0132  -0.3824  -1.0962
 528  H152  H  HCH2  0   0.298  -3.3206  -1.3709  -0.4930
 528  H1    H  HCH1  0   0.320  -1.8607   0.8365   1.0541
 528  HO13  H  HOH1  0   0.488  -4.0643   0.4022   3.7144
 528  H8    H  HCR6  0   0.250  -2.2784   2.8945   0.1500
 528  H4    H  HCR6  0   0.252  -5.3533  -0.0784  -0.0714
 528  H5    H  HCR6  0   0.255  -6.8216   1.5407  -1.1961
 528  H6    H  HCR6  0   0.249  -6.0286   3.8295  -1.6720
 528  H91   H  HCH2  0   0.241  -4.0608   5.5870  -0.2686
 528  H92   H  HCH2  0   0.216  -2.5365   4.9672  -0.8588
 528  H101  H  HNH2  0   0.354  -3.7928   6.4013  -2.4127
 528  H102  H  HNH2  0   0.344  -3.5145   4.9421  -3.0528

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
 528  C37  C36   aromatic  1.393  0.020  1.393
 528  C37  C38   aromatic  1.389  0.020  1.389
 528  C37  H37   single    0.930  0.020  1.080
 528  C38  C41   aromatic  1.389  0.020  1.389
 528  C38  H38   single    0.930  0.020  1.080
 528  C41  C40   aromatic  1.389  0.020  1.389
 528  C41  H41   single    0.930  0.020  1.080
 528  C40  C39   aromatic  1.389  0.020  1.389
 528  C40  H40   single    0.930  0.020  1.080
 528  C39  C36   aromatic  1.393  0.020  1.393
 528  C39  H39   single    0.930  0.020  1.080
 528  C36  C35   single    1.503  0.020  1.503
 528  C35  C34   single    1.531  0.020  1.531
 528  C35  H351  single    0.970  0.020  1.090
 528  C35  H352  single    0.970  0.020  1.090
 528  C34  C33   single    1.522  0.020  1.522
 528  C34  H341  single    0.970  0.020  1.090
 528  C34  H342  single    0.970  0.020  1.090
 528  C33  S32   single    1.788  0.020  1.788
 528  C33  H331  single    0.970  0.020  1.090
 528  C33  H332  single    0.970  0.020  1.090
 528  S32  N31   single    1.637  0.020  1.637
 528  S32  O32   double    1.457  0.020  1.457
 528  S32  O33   double    1.457  0.020  1.457
 528  N31  C27   single    1.450  0.020  1.450
 528  N31  HN31  single    0.860  0.020  1.020
 528  C27  C28   single    1.541  0.020  1.541
 528  C27  P24   single    1.854  0.020  1.854
 528  C27  H27   single    0.970  0.020  1.090
 528  C28  C30   single    1.526  0.020  1.526
 528  C28  C29   single    1.526  0.020  1.526
 528  C28  H28   single    0.970  0.020  1.090
 528  C30  H301  single    0.970  0.020  1.090
 528  C30  H302  single    0.970  0.020  1.090
 528  C30  H303  single    0.970  0.020  1.090
 528  C29  H291  single    0.970  0.020  1.090
 528  C29  H292  single    0.970  0.020  1.090
 528  C29  H293  single    0.970  0.020  1.090
 528  P24  O25   double    1.494  0.020  1.494
 528  P24  C15   single    1.828  0.020  1.828
 528  P24  O26   single    1.613  0.020  1.613
 528  O26  HO26  single    0.850  0.020  0.980
 528  C15  C1    single    1.528  0.020  1.528
 528  C15  H151  single    0.970  0.020  1.090
 528  C15  H152  single    0.970  0.020  1.090
 528  C1   C3    single    1.513  0.020  1.513
 528  C1   C2    single    1.513  0.020  1.513
 528  C1   H1    single    0.970  0.020  1.090
 528  C2   O14   double    1.209  0.020  1.209
 528  C2   O13   single    1.319  0.020  1.319
 528  O13  HO13  single    0.850  0.020  0.980
 528  C3   C8    aromatic  1.390  0.020  1.390
 528  C3   C4    aromatic  1.391  0.020  1.391
 528  C8   C7    aromatic  1.392  0.020  1.392
 528  C8   H8    single    0.930  0.020  1.080
 528  C4   C5    aromatic  1.388  0.020  1.388
 528  C4   H4    single    0.930  0.020  1.080
 528  C5   C6    aromatic  1.387  0.020  1.387
 528  C5   H5    single    0.930  0.020  1.080
 528  C6   C7    aromatic  1.392  0.020  1.392
 528  C6   H6    single    0.930  0.020  1.080
 528  C7   C9    single    1.508  0.020  1.508
 528  C9   N10   single    1.452  0.020  1.452
 528  C9   H91   single    0.970  0.020  1.090
 528  C9   H92   single    0.970  0.020  1.090
 528  N10  H101  single    0.890  0.020  1.040
 528  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
 528  H37   C37  C36   119.51  3.000
 528  H37   C37  C38   119.64  3.000
 528  C36   C37  C38   120.84  3.000
 528  H38   C38  C41   120.07  3.000
 528  H38   C38  C37   119.80  3.000
 528  C41   C38  C37   120.13  3.000
 528  H41   C41  C40   120.22  3.000
 528  H41   C41  C38   120.24  3.000
 528  C40   C41  C38   119.54  3.000
 528  H40   C40  C39   119.83  3.000
 528  H40   C40  C41   120.06  3.000
 528  C39   C40  C41   120.11  3.000
 528  H39   C39  C36   119.44  3.000
 528  H39   C39  C40   119.69  3.000
 528  C36   C39  C40   120.87  3.000
 528  C35   C36  C39   120.74  3.000
 528  C35   C36  C37   120.71  3.000
 528  C39   C36  C37   118.51  3.000
 528  H352  C35  H351  106.82  3.000
 528  H352  C35  C34   109.39  3.000
 528  H351  C35  C34   109.29  3.000
 528  H352  C35  C36   109.84  3.000
 528  H351  C35  C36   110.09  3.000
 528  C34   C35  C36   111.30  3.000
 528  H342  C34  H341  107.21  3.000
 528  H342  C34  C33   110.20  3.000
 528  H341  C34  C33   109.93  3.000
 528  H342  C34  C35   109.30  3.000
 528  H341  C34  C35   109.35  3.000
 528  C33   C34  C35   110.77  3.000
 528  H332  C33  H331  107.82  3.000
 528  H332  C33  S32   107.32  3.000
 528  H331  C33  S32   106.57  3.000
 528  H332  C33  C34   111.78  3.000
 528  H331  C33  C34   111.99  3.000
 528  S32   C33  C34   111.09  3.000
 528  N31   S32  O33   106.01  3.000
 528  O33   S32  O32   119.36  3.000
 528  N31   S32  O32   107.44  3.000
 528  O33   S32  C33   107.89  3.000
 528  O32   S32  C33   107.54  3.000
 528  N31   S32  C33   108.17  3.000
 528  HN31  N31  C27   118.74  3.000
 528  HN31  N31  S32   114.77  3.000
 528  C27   N31  S32   124.15  3.000
 528  H27   C27  P24   104.71  3.000
 528  H27   C27  C28   107.50  3.000
 528  P24   C27  C28   117.03  3.000
 528  H27   C27  N31   107.77  3.000
 528  P24   C27  N31   108.33  3.000
 528  C28   C27  N31   110.97  3.000
 528  H28   C28  C29   108.29  3.000
 528  H28   C28  C30   108.64  3.000
 528  C29   C28  C30   109.66  3.000
 528  H28   C28  C27   107.88  3.000
 528  C29   C28  C27   110.15  3.000
 528  C30   C28  C27   112.12  3.000
 528  H303  C30  H302  106.74  3.000
 528  H303  C30  H301  108.34  3.000
 528  H302  C30  H301  107.25  3.000
 528  H303  C30  C28   112.94  3.000
 528  H302  C30  C28   110.04  3.000
 528  H301  C30  C28   111.28  3.000
 528  H293  C29  H292  107.77  3.000
 528  H293  C29  H291  108.13  3.000
 528  H292  C29  H291  107.70  3.000
 528  H293  C29  C28   111.01  3.000
 528  H292  C29  C28   109.74  3.000
 528  H291  C29  C28   112.32  3.000
 528  C15   P24  O26   108.22  3.000
 528  O26   P24  O25   115.22  3.000
 528  C15   P24  O25   111.26  3.000
 528  O26   P24  C27   101.28  3.000
 528  C15   P24  C27   108.49  3.000
 528  O25   P24  C27   111.77  3.000
 528  HO26  O26  P24   111.18  3.000
 528  H152  C15  H151  106.25  3.000
 528  H152  C15  C1    111.23  3.000
 528  H151  C15  C1    108.18  3.000
 528  H152  C15  P24   110.72  3.000
 528  H151  C15  P24   107.21  3.000
 528  C1    C15  P24   112.90  3.000
 528  H1    C1   C3    108.14  3.000
 528  H1    C1   C2    106.31  3.000
 528  C3    C1   C2    110.71  3.000
 528  H1    C1   C15   108.94  3.000
 528  C2    C1   C15   111.67  3.000
 528  C3    C1   C15   110.88  3.000
 528  O13   C2   O14   123.35  3.000
 528  O13   C2   C1    111.97  3.000
 528  O14   C2   C1    124.68  3.000
 528  HO13  O13  C2    110.60  3.000
 528  C4    C3   C8    119.15  3.000
 528  C4    C3   C1    120.59  3.000
 528  C8    C3   C1    120.23  3.000
 528  H8    C8   C7    119.32  3.000
 528  H8    C8   C3    119.18  3.000
 528  C7    C8   C3    121.49  3.000
 528  H4    C4   C5    119.48  3.000
 528  H4    C4   C3    120.59  3.000
 528  C5    C4   C3    119.94  3.000
 528  H5    C5   C6    119.83  3.000
 528  H5    C5   C4    119.74  3.000
 528  C6    C5   C4    120.43  3.000
 528  H6    C6   C7    119.51  3.000
 528  H6    C6   C5    120.09  3.000
 528  C7    C6   C5    120.39  3.000
 528  C9    C7   C6    121.00  3.000
 528  C9    C7   C8    120.39  3.000
 528  C6    C7   C8    118.60  3.000
 528  H92   C9   H91   105.75  3.000
 528  H92   C9   N10   114.07  3.000
 528  H91   C9   N10   107.77  3.000
 528  H92   C9   C7    108.69  3.000
 528  H91   C9   C7    108.48  3.000
 528  N10   C9   C7    111.77  3.000
 528  H102  N10  H101  106.13  3.000
 528  H102  N10  C9    109.52  3.000
 528  H101  N10  C9    109.40  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
 528  CONST_01  C40   C39  C36  C37     0.00   0.0  0
 528  CONST_02  C40   C41  C38  C37     0.00   0.0  0
 528  CONST_03  C39   C36  C37  C38     0.00   0.0  0
 528  CONST_04  C39   C40  C41  C38     0.00   0.0  0
 528  CONST_05  C36   C37  C38  C41     0.00   0.0  0
 528  CONST_06  C36   C39  C40  C41     0.00   0.0  0
 528  CONST_07  C6    C7   C8   C3      0.00   0.0  0
 528  CONST_08  C6    C5   C4   C3      0.00   0.0  0
 528  CONST_09  C5    C4   C3   C8      0.00   0.0  0
 528  CONST_10  C5    C6   C7   C8      0.00   0.0  0
 528  CONST_11  C7    C8   C3   C4      0.00   0.0  0
 528  CONST_12  C7    C6   C5   C4      0.00   0.0  0
 528  CONST_13  C35   C36  C37  C38   180.00   0.0  0
 528  CONST_14  C35   C36  C39  C40   180.00   0.0  0
 528  CONST_15  C7    C8   C3   C1    180.00   0.0  0
 528  CONST_16  C5    C4   C3   C1    180.00   0.0  0
 528  CONST_17  C9    C7   C8   C3    180.00   0.0  0
 528  CONST_18  C9    C7   C6   C5    180.00   0.0  0
 528  CONST_19  H39   C39  C36  C37   180.00   0.0  0
 528  CONST_20  H41   C41  C38  C37   180.00   0.0  0
 528  CONST_21  H40   C40  C41  C38   180.00   0.0  0
 528  CONST_22  H37   C37  C38  C41   180.00   0.0  0
 528  CONST_23  H38   C38  C41  C40   180.00   0.0  0
 528  CONST_24  H5    C5   C4   C3    180.00   0.0  0
 528  CONST_25  H4    C4   C3   C8    180.00   0.0  0
 528  CONST_26  H6    C6   C7   C8    180.00   0.0  0
 528  CONST_27  H8    C8   C3   C4    180.00   0.0  0
 528  CONST_28  HO13  O13  C2   C1    180.00   0.0  0
 528  Var_01    C34   C35  C36  C37    90.57  30.0  2
 528  Var_02    N10   C9   C7   C8    140.24  30.0  2
 528  Var_03    C33   C34  C35  C36  -178.70  30.0  3
 528  Var_04    H101  N10  C9   C7    173.14  30.0  3
 528  Var_05    S32   C33  C34  C35  -177.86  30.0  3
 528  Var_06    N31   S32  C33  C34  -177.33  30.0  3
 528  Var_07    C27   N31  S32  C33    81.07  30.0  3
 528  Var_08    C1    C15  P24  C27  -145.73  30.0  3
 528  Var_09    H301  C30  C28  C27    51.57  30.0  3
 528  Var_10    H291  C29  C28  C27    56.52  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
 528  chir_01  C27  N31  C28  P24  negativ
 528  chir_03  C1   C15  C3   C2   negativ
 528  chir_04  P24  O25  C15  O26  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
 528  plan-1  C37   0.020
 528  plan-1  C38   0.020
 528  plan-1  C41   0.020
 528  plan-1  C40   0.020
 528  plan-1  C39   0.020
 528  plan-1  C36   0.020
 528  plan-1  C35   0.020
 528  plan-1  H37   0.020
 528  plan-1  H38   0.020
 528  plan-1  H41   0.020
 528  plan-1  H40   0.020
 528  plan-1  H39   0.020
 528  plan-2  C1    0.020
 528  plan-2  C3    0.020
 528  plan-2  C8    0.020
 528  plan-2  C4    0.020
 528  plan-2  C5    0.020
 528  plan-2  C6    0.020
 528  plan-2  C7    0.020
 528  plan-2  C9    0.020
 528  plan-2  H8    0.020
 528  plan-2  H4    0.020
 528  plan-2  H5    0.020
 528  plan-2  H6    0.020
 528  plan-3  C1    0.020
 528  plan-3  C2    0.020
 528  plan-3  O14   0.020
 528  plan-3  O13   0.020
 528  plan-3  HO13  0.020

