# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 11:27:04 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxyoctanethioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(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
 SHW  SHW  'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxyoctanethioate'  ligand  69  32  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SHW
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
 SHW  C1    C  C     0   0.282   -5.5652   0.4080  -0.9787
 SHW  O1    O  O     0  -0.392   -4.9515   1.3040  -0.4569
 SHW  S1    S  S2    0  -0.003   -4.8528  -1.1620  -1.3450
 SHW  C2    C  CH2   0  -0.572   -7.0218   0.4981  -1.3544
 SHW  C3    C  CH1   0   0.043   -7.8719   0.7190  -0.0968
 SHW  O3    O  OH1   0  -0.663   -7.5717  -0.2521   0.8825
 SHW  C4    C  CH2   0  -0.450   -9.3547   0.7677  -0.4404
 SHW  C5    C  CH2   0  -0.411  -10.2444   1.0666   0.7604
 SHW  C6    C  CH2   0  -0.408  -11.7228   1.1333   0.3988
 SHW  C7    C  CH2   0  -0.418  -12.6160   1.4370   1.5959
 SHW  C8    C  CH3   0  -0.662  -14.0942   1.4900   1.2356
 SHW  O23   O  O     0  -0.712    8.9575   2.2178  -1.2772
 SHW  P24   P  P     0   1.453    7.9644   2.6934  -0.2964
 SHW  O26   O  OH1   0  -0.742    6.6967   3.2875  -1.0697
 SHW  O27   O  O2    0  -0.588    7.4144   1.6226   0.7463
 SHW  O28   O  OH1   0  -0.732    8.4320   3.7767   0.7753
 SHW  C29   C  CT    0  -0.167    6.3326  -0.4057   1.4535
 SHW  C30   C  CH3   0  -0.646    7.3549  -0.5639   2.5833
 SHW  C31   C  CH3   0  -0.666    5.1107   0.3455   1.9868
 SHW  C32   C  CH1   0  -0.035    5.9173  -1.8322   0.9944
 SHW  O33   O  OH1   0  -0.660    7.0055  -2.5993   0.5562
 SHW  C34   C  C     0   0.521    4.8524  -1.8261  -0.1035
 SHW  O35   O  O     0  -0.498    5.1837  -1.7705  -1.2828
 SHW  N36   N  NH1   0  -0.638    3.5829  -1.8940   0.2993
 SHW  C37   C  CH2   0  -0.236    2.4620  -1.8860  -0.6197
 SHW  C38   C  CH2   0  -0.632    1.1686  -1.7500   0.1656
 SHW  C39   C  C     0   0.570   -0.0456  -1.7418  -0.7390
 SHW  O40   O  O     0  -0.494   -0.0190  -1.2682  -1.8652
 SHW  N41   N  NH1   0  -0.634   -1.1508  -2.2808  -0.1970
 SHW  C42   C  CH2   0  -0.290   -2.4357  -2.2978  -0.8519
 SHW  C43   C  CH2   0  -0.561   -3.1854  -0.9828  -0.6533
 SHW  H2    H  HCH2  0   0.288   -7.1490   1.3408  -2.0385
 SHW  H2A   H  HCH2  0   0.263   -7.3518  -0.4021  -1.8807
 SHW  H3    H  HCH1  0   0.237   -7.5815   1.6774   0.3434
 SHW  HO3   H  HOH1  0   0.443   -7.8785  -1.1094   0.5664
 SHW  H4    H  HCH2  0   0.228   -9.5079   1.5328  -1.2077
 SHW  H4A   H  HCH2  0   0.221   -9.6501  -0.1855  -0.8957
 SHW  H5    H  HCH2  0   0.215  -10.0955   0.3036   1.5294
 SHW  H5A   H  HCH2  0   0.211   -9.9384   2.0189   1.2070
 SHW  H6    H  HCH2  0   0.207  -11.8779   1.8966  -0.3716
 SHW  H6A   H  HCH2  0   0.207  -12.0302   0.1819  -0.0492
 SHW  H7    H  HCH2  0   0.210  -12.4539   0.6786   2.3680
 SHW  H7A   H  HCH2  0   0.210  -12.3137   2.3908   2.0394
 SHW  H8    H  HCH3  0   0.215  -14.2897   2.2528   0.4793
 SHW  H8A   H  HCH3  0   0.216  -14.4371   0.5345   0.8346
 SHW  H8B   H  HCH3  0   0.226  -14.7102   1.7229   2.1050
 SHW  HO26  H  HOH1  0   0.494    6.0146   3.6901  -0.5160
 SHW  H28   H  HCH2  0   0.245    6.2157   0.4943  -0.5170
 SHW  H28A  H  HCH2  0   0.245    7.7976  -0.2072  -0.1344
 SHW  HO28  H  HOH1  0   0.504    8.9107   4.5256   0.3958
 SHW  H30   H  HCH3  0   0.240    7.6380   0.4034   2.9964
 SHW  H30A  H  HCH3  0   0.231    6.9300  -1.1533   3.3987
 SHW  H30B  H  HCH3  0   0.236    8.2622  -1.0652   2.2467
 SHW  H31   H  HCH3  0   0.235    4.3728   0.5510   1.2100
 SHW  H31A  H  HCH3  0   0.235    4.6166  -0.2302   2.7728
 SHW  H31B  H  HCH3  0   0.247    5.4047   1.2991   2.4240
 SHW  H32   H  HCH1  0   0.258    5.5126  -2.3313   1.8827
 SHW  HO33  H  HOH1  0   0.447    7.1191  -2.4426  -0.3897
 SHW  HN36  H  HNH1  0   0.409    3.3966  -2.0283   1.2802
 SHW  H37   H  HCH2  0   0.252    2.5699  -1.0552  -1.3165
 SHW  H37A  H  HCH2  0   0.249    2.4524  -2.8069  -1.2091
 SHW  H38   H  HCH2  0   0.270    1.0875  -2.5523   0.9027
 SHW  H38A  H  HCH2  0   0.289    1.1713  -0.8090   0.7260
 SHW  HN41  H  HNH1  0   0.408   -1.1068  -2.6312   0.7459
 SHW  H42   H  HCH2  0   0.261   -2.3019  -2.5038  -1.9138
 SHW  H42A  H  HCH2  0   0.269   -3.0062  -3.1249  -0.4300
 SHW  H43   H  HCH2  0   0.288   -2.6696  -0.1645  -1.1539
 SHW  H43A  H  HCH2  0   0.286   -3.2703  -0.7498   0.4079
 SHW  C28   C  CH2   0  -0.152    6.9517   0.3485   0.2777

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
 SHW  C1   O1    double  1.205  0.020  1.205
 SHW  C1   S1    single  1.763  0.020  1.763
 SHW  C1   C2    single  1.507  0.020  1.507
 SHW  S1   C43   single  1.814  0.020  1.814
 SHW  C2   C3    single  1.534  0.020  1.534
 SHW  C3   O3    single  1.411  0.020  1.411
 SHW  C3   C4    single  1.523  0.020  1.523
 SHW  C4   C5    single  1.524  0.020  1.524
 SHW  C5   C6    single  1.523  0.020  1.523
 SHW  C6   C7    single  1.524  0.020  1.524
 SHW  C7   C8    single  1.522  0.020  1.522
 SHW  O23  P24   double  1.475  0.020  1.475
 SHW  P24  O26   single  1.599  0.020  1.599
 SHW  P24  O27   single  1.593  0.020  1.593
 SHW  P24  O28   single  1.594  0.020  1.594
 SHW  O27  C28   single  1.434  0.020  1.434
 SHW  C28  C29   single  1.528  0.020  1.528
 SHW  C29  C30   single  1.532  0.020  1.532
 SHW  C29  C31   single  1.530  0.020  1.530
 SHW  C29  C32   single  1.555  0.020  1.555
 SHW  C32  O33   single  1.402  0.020  1.402
 SHW  C32  C34   single  1.530  0.020  1.530
 SHW  C34  O35   double  1.226  0.020  1.226
 SHW  C34  N36   single  1.334  0.020  1.334
 SHW  N36  C37   single  1.449  0.020  1.449
 SHW  C37  C38   single  1.519  0.020  1.519
 SHW  C38  C39   single  1.514  0.020  1.514
 SHW  C39  O40   double  1.222  0.020  1.222
 SHW  C39  N41   single  1.344  0.020  1.344
 SHW  N41  C42   single  1.442  0.020  1.442
 SHW  C42  C43   single  1.527  0.020  1.527
 SHW  C2   H2    single  0.970  0.020  1.090
 SHW  C2   H2A   single  0.970  0.020  1.090
 SHW  C3   H3    single  0.970  0.020  1.090
 SHW  O3   HO3   single  0.850  0.020  0.980
 SHW  C4   H4    single  0.970  0.020  1.090
 SHW  C4   H4A   single  0.970  0.020  1.090
 SHW  C5   H5    single  0.970  0.020  1.090
 SHW  C5   H5A   single  0.970  0.020  1.090
 SHW  C6   H6    single  0.970  0.020  1.090
 SHW  C6   H6A   single  0.970  0.020  1.090
 SHW  C7   H7    single  0.970  0.020  1.090
 SHW  C7   H7A   single  0.970  0.020  1.090
 SHW  C8   H8    single  0.970  0.020  1.090
 SHW  C8   H8A   single  0.970  0.020  1.090
 SHW  C8   H8B   single  0.970  0.020  1.090
 SHW  O26  HO26  single  0.850  0.020  0.980
 SHW  C28  H28   single  0.970  0.020  1.090
 SHW  C28  H28A  single  0.970  0.020  1.090
 SHW  O28  HO28  single  0.850  0.020  0.980
 SHW  C30  H30   single  0.970  0.020  1.090
 SHW  C30  H30A  single  0.970  0.020  1.090
 SHW  C30  H30B  single  0.970  0.020  1.090
 SHW  C31  H31   single  0.970  0.020  1.090
 SHW  C31  H31A  single  0.970  0.020  1.090
 SHW  C31  H31B  single  0.970  0.020  1.090
 SHW  C32  H32   single  0.970  0.020  1.090
 SHW  O33  HO33  single  0.850  0.020  0.980
 SHW  N36  HN36  single  0.860  0.020  1.020
 SHW  C37  H37   single  0.970  0.020  1.090
 SHW  C37  H37A  single  0.970  0.020  1.090
 SHW  C38  H38   single  0.970  0.020  1.090
 SHW  C38  H38A  single  0.970  0.020  1.090
 SHW  N41  HN41  single  0.860  0.020  1.020
 SHW  C42  H42   single  0.970  0.020  1.090
 SHW  C42  H42A  single  0.970  0.020  1.090
 SHW  C43  H43   single  0.970  0.020  1.090
 SHW  C43  H43A  single  0.970  0.020  1.090

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
 SHW  C2    C1   S1    113.08  3.000
 SHW  C2    C1   O1    123.77  3.000
 SHW  S1    C1   O1    123.13  3.000
 SHW  C43   S1   C1    101.78  3.000
 SHW  H2A   C2   H2    107.36  3.000
 SHW  H2A   C2   C3    110.23  3.000
 SHW  H2    C2   C3    109.73  3.000
 SHW  H2A   C2   C1    111.25  3.000
 SHW  H2    C2   C1    108.34  3.000
 SHW  C3    C2   C1    109.87  3.000
 SHW  H3    C3   C4    108.74  3.000
 SHW  H3    C3   O3    105.49  3.000
 SHW  C4    C3   O3    112.68  3.000
 SHW  H3    C3   C2    108.00  3.000
 SHW  C4    C3   C2    111.05  3.000
 SHW  O3    C3   C2    110.60  3.000
 SHW  HO3   O3   C3    108.47  3.000
 SHW  H4A   C4   H4    106.19  3.000
 SHW  H4A   C4   C5    109.89  3.000
 SHW  H4    C4   C5    109.49  3.000
 SHW  H4A   C4   C3    109.16  3.000
 SHW  H4    C4   C3    108.47  3.000
 SHW  C5    C4   C3    113.39  3.000
 SHW  H5A   C5   H5    106.37  3.000
 SHW  H5A   C5   C6    109.25  3.000
 SHW  H5    C5   C6    109.24  3.000
 SHW  H5A   C5   C4    109.19  3.000
 SHW  H5    C5   C4    109.74  3.000
 SHW  C6    C5   C4    112.84  3.000
 SHW  H6A   C6   H6    106.12  3.000
 SHW  H6A   C6   C7    109.26  3.000
 SHW  H6    C6   C7    109.30  3.000
 SHW  H6A   C6   C5    109.35  3.000
 SHW  H6    C6   C5    109.56  3.000
 SHW  C7    C6   C5    113.02  3.000
 SHW  H7A   C7   H7    106.09  3.000
 SHW  H7A   C7   C8    109.50  3.000
 SHW  H7    C7   C8    109.57  3.000
 SHW  H7A   C7   C6    109.27  3.000
 SHW  H7    C7   C6    109.22  3.000
 SHW  C8    C7   C6    112.96  3.000
 SHW  H8B   C8   H8A   107.60  3.000
 SHW  H8B   C8   H8    107.57  3.000
 SHW  H8A   C8   H8    107.51  3.000
 SHW  H8B   C8   C7    111.54  3.000
 SHW  H8A   C8   C7    111.19  3.000
 SHW  H8    C8   C7    111.23  3.000
 SHW  O28   P24  O27    96.78  3.000
 SHW  O28   P24  O26   107.77  3.000
 SHW  O27   P24  O26   107.02  3.000
 SHW  O28   P24  O23   117.96  3.000
 SHW  O27   P24  O23   116.82  3.000
 SHW  O26   P24  O23   109.39  3.000
 SHW  HO26  O26  P24   115.92  3.000
 SHW  C28   O27  P24   119.66  3.000
 SHW  HO28  O28  P24   114.08  3.000
 SHW  C32   C29  C31   109.87  3.000
 SHW  C32   C29  C30   107.54  3.000
 SHW  C31   C29  C30   109.06  3.000
 SHW  C32   C29  C28   109.50  3.000
 SHW  C31   C29  C28   110.45  3.000
 SHW  C30   C29  C28   110.37  3.000
 SHW  H30B  C30  H30A  107.83  3.000
 SHW  H30B  C30  H30   108.01  3.000
 SHW  H30A  C30  H30   107.29  3.000
 SHW  H30B  C30  C29   112.04  3.000
 SHW  H30A  C30  C29   110.29  3.000
 SHW  H30   C30  C29   111.19  3.000
 SHW  H31B  C31  H31A  107.14  3.000
 SHW  H31B  C31  H31   107.67  3.000
 SHW  H31A  C31  H31   107.80  3.000
 SHW  H31B  C31  C29   110.73  3.000
 SHW  H31A  C31  C29   110.68  3.000
 SHW  H31   C31  C29   112.61  3.000
 SHW  H32   C32  C34   109.05  3.000
 SHW  H32   C32  O33   106.90  3.000
 SHW  C34   C32  O33   108.56  3.000
 SHW  H32   C32  C29   106.08  3.000
 SHW  C34   C32  C29   113.22  3.000
 SHW  O33   C32  C29   112.77  3.000
 SHW  HO33  O33  C32   107.99  3.000
 SHW  N36   C34  O35   123.36  3.000
 SHW  N36   C34  C32   116.47  3.000
 SHW  O35   C34  C32   120.16  3.000
 SHW  HN36  N36  C37   118.36  3.000
 SHW  HN36  N36  C34   118.48  3.000
 SHW  C37   N36  C34   122.99  3.000
 SHW  H37A  C37  H37   107.35  3.000
 SHW  H37A  C37  C38   110.28  3.000
 SHW  H37   C37  C38   110.28  3.000
 SHW  H37A  C37  N36   110.12  3.000
 SHW  H37   C37  N36   109.45  3.000
 SHW  C38   C37  N36   109.34  3.000
 SHW  H38A  C38  H38   106.61  3.000
 SHW  H38A  C38  C39   107.64  3.000
 SHW  H38   C38  C39   110.34  3.000
 SHW  H38A  C38  C37   109.83  3.000
 SHW  H38   C38  C37   110.25  3.000
 SHW  C39   C38  C37   111.98  3.000
 SHW  N41   C39  O40   123.03  3.000
 SHW  N41   C39  C38   114.61  3.000
 SHW  O40   C39  C38   122.36  3.000
 SHW  HN41  N41  C42   117.40  3.000
 SHW  HN41  N41  C39   118.77  3.000
 SHW  C42   N41  C39   123.66  3.000
 SHW  H42A  C42  H42   107.33  3.000
 SHW  H42A  C42  C43   110.26  3.000
 SHW  H42   C42  C43   110.48  3.000
 SHW  H42A  C42  N41   107.43  3.000
 SHW  H42   C42  N41   109.59  3.000
 SHW  C43   C42  N41   111.61  3.000
 SHW  H43A  C43  H43   108.90  3.000
 SHW  H43A  C43  C42   110.43  3.000
 SHW  H43   C43  C42   110.78  3.000
 SHW  H43A  C43  S1    108.72  3.000
 SHW  H43   C43  S1    109.53  3.000
 SHW  C42   C43  S1    108.46  3.000
 SHW  H28A  C28  H28   108.36  3.000
 SHW  H28A  C28  C29   110.66  3.000
 SHW  H28   C28  C29   110.64  3.000
 SHW  H28A  C28  O27   108.98  3.000
 SHW  H28   C28  O27   109.65  3.000
 SHW  C29   C28  O27   108.53  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
 SHW  CONST_01  C37   N36  C34  C32   180.00   0.0  0
 SHW  CONST_02  C37   N36  C34  O35     0.00   0.0  0
 SHW  CONST_03  C42   N41  C39  C38   180.00   0.0  0
 SHW  CONST_04  C42   N41  C39  O40     0.00   0.0  0
 SHW  CONST_05  HN36  N36  C34  C32     0.00   0.0  0
 SHW  CONST_06  HN41  N41  C39  C38     0.00   0.0  0
 SHW  Var_01    C42   C43  S1   C1    178.22  30.0  3
 SHW  Var_02    C3    C2   C1   O1    -61.85  30.0  3
 SHW  Var_03    N41   C42  C43  S1   -173.70  30.0  1
 SHW  Var_04    C6    C5   C4   C3    179.13  30.0  3
 SHW  Var_05    C7    C6   C5   C4   -179.79  30.0  3
 SHW  Var_06    C8    C7   C6   C5   -179.44  30.0  3
 SHW  Var_07    C29   C28  O27  P24  -173.34  30.0  3
 SHW  Var_08    C30   C29  C28  O27   -57.68  30.0  3
 SHW  Var_09    O28   P24  O27  C28  -175.00  30.0  2
 SHW  Var_10    C38   C37  N36  C34  -170.98  30.0  3
 SHW  Var_11    C39   C38  C37  N36  -179.73  30.0  3
 SHW  Var_12    O40   C39  C38  C37   -32.51  30.0  3
 SHW  Var_13    C43   C42  N41  C39   -83.08  30.0  3
 SHW  Var_14    H8    C8   C7   C6    -59.07  30.0  3
 SHW  Var_15    H30   C30  C29  C28    64.40  30.0  3
 SHW  Var_16    H31   C31  C29  C28    54.59  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
 SHW  chir_01  C3   C2   O3   C4   positiv
 SHW  chir_02  C32  C29  O33  C34  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
 SHW  plan-1  C32   0.020
 SHW  plan-1  C34   0.020
 SHW  plan-1  O35   0.020
 SHW  plan-1  N36   0.020
 SHW  plan-1  C37   0.020
 SHW  plan-1  HN36  0.020
 SHW  plan-2  C38   0.020
 SHW  plan-2  C39   0.020
 SHW  plan-2  O40   0.020
 SHW  plan-2  N41   0.020
 SHW  plan-2  C42   0.020
 SHW  plan-2  HN41  0.020
 SHW  plan-3  C1    0.020
 SHW  plan-3  O1    0.020
 SHW  plan-3  S1    0.020
 SHW  plan-3  C2    0.020

