# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:29:49 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: (2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R)-2-amino-3-sulfanylpropyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoyl]amino}-4-(methylsulfonyl)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[S](C)(=O)=O)C(O)=O)NC[C@@H](N)CS
#
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
 739  739  '(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R)-2-amino-3-sulfanylpropyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoyl]amino}-4-(methylsulfonyl)butanoic acid'  ligand  72  34  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_739
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
 739  CBC   C  CH2    0  -0.573   0.4066  -0.6981   7.1446
 739  SCC   S  S2     0  -0.249   0.7222  -1.9213   8.4553
 739  CC    C  CH2    0  -0.232   0.7923   0.1145   4.8377
 739  NC    N  NH2    0  -0.770   2.6571  -0.9135   6.0499
 739  CAC   C  CH1    0  -0.114   1.2197  -0.9300   5.8661
 739  NI    N  NH1    0  -0.583   1.4360  -0.0755   3.5568
 739  CAI   C  CH1    0  -0.110   1.0048   0.8350   2.5089
 739  CBI   C  CH1    0  -0.213   2.1052   1.0249   1.4507
 739  CCI   C  CH3    0  -0.663   3.3046   1.7223   2.0873
 739  CDI   C  CH2    0  -0.435   2.5082  -0.2853   0.7676
 739  CEI   C  CH3    0  -0.669   3.3723  -0.0785  -0.4705
 739  CI    C  CH2    0  -0.156  -0.3369   0.3971   1.9179
 739  O'F   O  O2     0  -0.494  -0.8008   1.3405   0.9755
 739  CAF   C  CH1    0  -0.064  -1.3184   0.8512  -0.2256
 739  CBF   C  CH2    0  -0.545  -2.8063   1.2110  -0.3526
 739  CCF   C  CR6    0   0.138  -3.5965   0.5885   0.7611
 739  CDF   C  CR16   0  -0.296  -3.8080   1.2697   1.9573
 739  CEF   C  CR16   0  -0.305  -4.0830  -0.7118   0.6427
 739  CFF   C  CR16   0  -0.242  -4.4855   0.6677   3.0092
 739  CGF   C  CR16   0  -0.242  -4.7624  -1.3177   1.6909
 739  CHF   C  CR16   0  -0.272  -4.9639  -0.6297   2.8805
 739  CF    C  C      0   0.557  -0.5488   1.4610  -1.3952
 739  OF    O  O      0  -0.500  -0.0746   2.5845  -1.3385
 739  NM    N  NH1    0  -0.621  -0.4606   0.6575  -2.4657
 739  CAM   C  CH1    0  -0.220  -0.0923   1.1344  -3.7761
 739  CBM   C  CH2    0  -0.455   0.5055  -0.0088  -4.5932
 739  CCM   C  CH2    0  -0.614   1.7472  -0.5764  -3.9203
 739  SDM   S  S      0   1.198   2.3991  -1.9549  -4.8559
 739  ODM   O  OS     0  -0.691   1.4086  -3.0337  -4.8399
 739  OEM   O  OS     0  -0.691   2.8492  -1.4694  -6.1621
 739  CEM   C  CH3    0  -0.792   3.8220  -2.4808  -3.9263
 739  CM    C  C      0   0.426  -1.2869   1.8025  -4.5183
 739  OXT   O  OC     0  -0.580  -2.3370   1.9630  -3.8763
 739  O     O  O     -1  -0.607  -1.0564   2.1314  -5.6975
 739  HBC1  H  HCH2   0   0.269   0.5902   0.3007   7.5458
 739  HBC2  H  HCH2   0   0.273  -0.6620  -0.7749   6.9365
 739  HCC   H  HSH1   0   0.219   1.8661  -1.4089   8.9219
 739  HCC1  H  HCH2   0   0.213   1.0625   1.1090   5.2129
 739  HCC2  H  HCH2   0   0.194  -0.3079   0.1012   4.7850
 739  HNC1  H  HNH2   0   0.334   2.9464  -0.0051   6.3954
 739  HNC2  H  HNH2   0   0.336   2.9177  -1.5856   6.7619
 739  HAC   H  HCH1   0   0.227   0.9475  -1.9209   5.4833
 739  HNI   H  HNH1   0   0.335   1.3293  -1.0370   3.2547
 739  HAI   H  HCH1   0   0.223   0.8515   1.8135   2.9811
 739  HBI   H  HCH1   0   0.222   1.6972   1.6870   0.6797
 739  HCI1  H  HCH3   0   0.222   3.6768   1.1388   2.9300
 739  HCI2  H  HCH3   0   0.222   4.1222   1.8627   1.3794
 739  HCI3  H  HCH3   0   0.217   3.0288   2.7103   2.4619
 739  HDI1  H  HCH2   0   0.217   1.6152  -0.8391   0.4607
 739  HDI2  H  HCH2   0   0.214   3.0349  -0.9256   1.4824
 739  HEI1  H  HCH3   0   0.222   3.5946  -1.0302  -0.9560
 739  HEI2  H  HCH3   0   0.216   2.8589   0.5530  -1.1984
 739  HEI3  H  HCH3   0   0.225   4.3264   0.3939  -0.2367
 739  HI1   H  HCH2   0   0.200  -0.2307  -0.5944   1.4600
 739  HI2   H  HCH2   0   0.220  -1.0770   0.2913   2.7199
 739  HAF   H  HCH1   0   0.242  -1.2264  -0.2426  -0.2726
 739  HBF1  H  HCH2   0   0.258  -2.9086   2.2989  -0.3338
 739  HBF2  H  HCH2   0   0.262  -3.1709   0.8756  -1.3264
 739  HDF   H  HCR6   0   0.243  -3.4432   2.2834   2.0693
 739  HEF   H  HCR6   0   0.245  -3.9325  -1.2577  -0.2820
 739  HFF   H  HCR6   0   0.251  -4.6402   1.2135   3.9314
 739  HGF   H  HCR6   0   0.252  -5.1364  -2.3272   1.5763
 739  HHF   H  HCR6   0   0.252  -5.4942  -1.0993   3.6989
 739  HNM   H  HNH1   0   0.390  -0.9989  -0.1965  -2.4426
 739  HAM   H  HCH1   0   0.257   0.6771   1.9004  -3.6418
 739  HBM1  H  HCH2   0   0.251  -0.2428  -0.7962  -4.7234
 739  HBM2  H  HCH2   0   0.266   0.7545   0.3706  -5.5824
 739  HCM1  H  HCH2   0   0.297   2.5400   0.1708  -3.8492
 739  HCM2  H  HCH2   0   0.296   1.5312  -0.9504  -2.9181
 739  HEM1  H  HCH3   0   0.314   4.2553  -3.3282  -4.4562
 739  HEM2  H  HCH3   0   0.294   4.5440  -1.6694  -3.8718
 739  HEM3  H  HCH3   0   0.290   3.5147  -2.7881  -2.9294

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
 739  CBC  SCC   single    1.820  0.020  1.820
 739  CBC  CAC   single    1.533  0.020  1.533
 739  CBC  HBC1  single    0.970  0.020  1.090
 739  CBC  HBC2  single    0.970  0.020  1.090
 739  SCC  HCC   single    1.200  0.020  1.300
 739  CC   CAC   single    1.527  0.020  1.527
 739  CC   NI    single    1.446  0.020  1.446
 739  CC   HCC1  single    0.970  0.020  1.090
 739  CC   HCC2  single    0.970  0.020  1.090
 739  NC   CAC   single    1.449  0.020  1.449
 739  NC   HNC1  single    0.890  0.020  1.040
 739  NC   HNC2  single    0.890  0.020  1.040
 739  CAC  HAC   single    0.970  0.020  1.090
 739  NI   CAI   single    1.454  0.020  1.454
 739  NI   HNI   single    0.890  0.020  1.040
 739  CAI  CBI   single    1.538  0.020  1.538
 739  CAI  CI    single    1.530  0.020  1.530
 739  CAI  HAI   single    0.970  0.020  1.090
 739  CBI  CCI   single    1.526  0.020  1.526
 739  CBI  CDI   single    1.532  0.020  1.532
 739  CBI  HBI   single    0.970  0.020  1.090
 739  CCI  HCI1  single    0.970  0.020  1.090
 739  CCI  HCI2  single    0.970  0.020  1.090
 739  CCI  HCI3  single    0.970  0.020  1.090
 739  CDI  CEI   single    1.524  0.020  1.524
 739  CDI  HDI1  single    0.970  0.020  1.090
 739  CDI  HDI2  single    0.970  0.020  1.090
 739  CEI  HEI1  single    0.970  0.020  1.090
 739  CEI  HEI2  single    0.970  0.020  1.090
 739  CEI  HEI3  single    0.970  0.020  1.090
 739  CI   O'F   single    1.412  0.020  1.412
 739  CI   HI1   single    0.970  0.020  1.090
 739  CI   HI2   single    0.970  0.020  1.090
 739  O'F  CAF   single    1.396  0.020  1.396
 739  CAF  CBF   single    1.536  0.020  1.536
 739  CAF  CF    single    1.527  0.020  1.527
 739  CAF  HAF   single    0.970  0.020  1.090
 739  CBF  CCF   single    1.501  0.020  1.501
 739  CBF  HBF1  single    0.970  0.020  1.090
 739  CBF  HBF2  single    0.970  0.020  1.090
 739  CCF  CDF   aromatic  1.393  0.020  1.393
 739  CCF  CEF   aromatic  1.393  0.020  1.393
 739  CDF  CFF   aromatic  1.388  0.020  1.388
 739  CDF  HDF   single    0.930  0.020  1.080
 739  CEF  CGF   aromatic  1.388  0.020  1.388
 739  CEF  HEF   single    0.930  0.020  1.080
 739  CFF  CHF   aromatic  1.389  0.020  1.389
 739  CFF  HFF   single    0.930  0.020  1.080
 739  CGF  CHF   aromatic  1.389  0.020  1.389
 739  CGF  HGF   single    0.930  0.020  1.080
 739  CHF  HHF   single    0.930  0.020  1.080
 739  CF   OF    double    1.221  0.020  1.221
 739  CF   NM    single    1.341  0.020  1.341
 739  NM   CAM   single    1.442  0.020  1.442
 739  NM   HNM   single    0.890  0.020  1.040
 739  CAM  CBM   single    1.527  0.020  1.527
 739  CAM  CM    single    1.557  0.020  1.557
 739  CAM  HAM   single    0.970  0.020  1.090
 739  CBM  CCM   single    1.522  0.020  1.522
 739  CBM  HBM1  single    0.970  0.020  1.090
 739  CBM  HBM2  single    0.970  0.020  1.090
 739  CCM  SDM   single    1.789  0.020  1.789
 739  CCM  HCM1  single    0.970  0.020  1.090
 739  CCM  HCM2  single    0.970  0.020  1.090
 739  SDM  ODM   double    1.465  0.020  1.465
 739  SDM  OEM   double    1.464  0.020  1.464
 739  SDM  CEM   single    1.779  0.020  1.779
 739  CEM  HEM1  single    0.970  0.020  1.090
 739  CEM  HEM2  single    0.970  0.020  1.090
 739  CEM  HEM3  single    0.970  0.020  1.090
 739  CM   OXT   deloc     1.241  0.020  1.241
 739  CM   O     deloc     1.246  0.020  1.246

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
 739  HBC2  CBC  HBC1  107.40  3.000
 739  HBC2  CBC  CAC   110.47  3.000
 739  HBC1  CBC  CAC   110.84  3.000
 739  HBC2  CBC  SCC   105.06  3.000
 739  HBC1  CBC  SCC   108.72  3.000
 739  CAC   CBC  SCC   114.01  3.000
 739  HCC   SCC  CBC    98.17  3.000
 739  HCC2  CC   HCC1  105.86  3.000
 739  HCC2  CC   NI    113.62  3.000
 739  HCC1  CC   NI    108.21  3.000
 739  HCC2  CC   CAC   107.66  3.000
 739  HCC1  CC   CAC   108.72  3.000
 739  NI    CC   CAC   112.47  3.000
 739  HNC2  NC   HNC1  106.35  3.000
 739  HNC2  NC   CAC   109.67  3.000
 739  HNC1  NC   CAC   109.66  3.000
 739  HAC   CAC  NC    107.50  3.000
 739  HAC   CAC  CC    108.27  3.000
 739  NC    CAC  CC    110.81  3.000
 739  HAC   CAC  CBC   107.23  3.000
 739  NC    CAC  CBC   114.75  3.000
 739  CC    CAC  CBC   108.05  3.000
 739  HNI   NI   CAI   110.38  3.000
 739  HNI   NI   CC    109.99  3.000
 739  CAI   NI   CC    115.10  3.000
 739  HAI   CAI  CI    107.40  3.000
 739  HAI   CAI  CBI   106.61  3.000
 739  CI    CAI  CBI   113.38  3.000
 739  HAI   CAI  NI    106.84  3.000
 739  CI    CAI  NI    111.06  3.000
 739  CBI   CAI  NI    111.15  3.000
 739  HBI   CBI  CDI   107.53  3.000
 739  HBI   CBI  CCI   108.06  3.000
 739  CDI   CBI  CCI   111.72  3.000
 739  HBI   CBI  CAI   107.00  3.000
 739  CDI   CBI  CAI   112.92  3.000
 739  CCI   CBI  CAI   109.37  3.000
 739  HCI3  CCI  HCI2  107.19  3.000
 739  HCI3  CCI  HCI1  107.77  3.000
 739  HCI2  CCI  HCI1  108.34  3.000
 739  HCI3  CCI  CBI   110.97  3.000
 739  HCI2  CCI  CBI   112.17  3.000
 739  HCI1  CCI  CBI   110.24  3.000
 739  HDI2  CDI  HDI1  106.25  3.000
 739  HDI2  CDI  CEI   109.69  3.000
 739  HDI1  CDI  CEI   107.66  3.000
 739  HDI2  CDI  CBI   109.62  3.000
 739  HDI1  CDI  CBI   110.07  3.000
 739  CEI   CDI  CBI   113.30  3.000
 739  HEI3  CEI  HEI2  107.69  3.000
 739  HEI3  CEI  HEI1  107.17  3.000
 739  HEI2  CEI  HEI1  107.67  3.000
 739  HEI3  CEI  CDI   112.39  3.000
 739  HEI2  CEI  CDI   110.70  3.000
 739  HEI1  CEI  CDI   111.02  3.000
 739  HI2   CI   HI1   106.46  3.000
 739  HI2   CI   O'F   109.32  3.000
 739  HI1   CI   O'F   110.92  3.000
 739  HI2   CI   CAI   109.70  3.000
 739  HI1   CI   CAI   109.57  3.000
 739  O'F   CI   CAI   110.77  3.000
 739  CAF   O'F  CI    117.50  3.000
 739  HAF   CAF  CF    108.82  3.000
 739  HAF   CAF  CBF   108.10  3.000
 739  CF    CAF  CBF   109.35  3.000
 739  HAF   CAF  O'F   110.77  3.000
 739  CF    CAF  O'F   109.40  3.000
 739  CBF   CAF  O'F   110.37  3.000
 739  HBF2  CBF  HBF1  106.84  3.000
 739  HBF2  CBF  CCF   111.00  3.000
 739  HBF1  CBF  CCF   110.54  3.000
 739  HBF2  CBF  CAF   108.97  3.000
 739  HBF1  CBF  CAF   108.81  3.000
 739  CCF   CBF  CAF   110.58  3.000
 739  CEF   CCF  CDF   118.45  3.000
 739  CEF   CCF  CBF   120.52  3.000
 739  CDF   CCF  CBF   120.96  3.000
 739  HDF   CDF  CFF   119.46  3.000
 739  HDF   CDF  CCF   119.70  3.000
 739  CFF   CDF  CCF   120.84  3.000
 739  HEF   CEF  CGF   119.47  3.000
 739  HEF   CEF  CCF   119.60  3.000
 739  CGF   CEF  CCF   120.93  3.000
 739  HFF   CFF  CHF   120.04  3.000
 739  HFF   CFF  CDF   119.76  3.000
 739  CHF   CFF  CDF   120.20  3.000
 739  HGF   CGF  CHF   120.16  3.000
 739  HGF   CGF  CEF   119.74  3.000
 739  CHF   CGF  CEF   120.09  3.000
 739  HHF   CHF  CGF   120.25  3.000
 739  HHF   CHF  CFF   120.27  3.000
 739  CGF   CHF  CFF   119.48  3.000
 739  NM    CF   OF    124.25  3.000
 739  NM    CF   CAF   113.90  3.000
 739  OF    CF   CAF   121.85  3.000
 739  HNM   NM   CAM   115.89  3.000
 739  HNM   NM   CF    116.95  3.000
 739  CAM   NM   CF    122.94  3.000
 739  HAM   CAM  CM    107.32  3.000
 739  HAM   CAM  CBM   108.34  3.000
 739  CM    CAM  CBM   111.50  3.000
 739  HAM   CAM  NM    107.43  3.000
 739  CM    CAM  NM    112.28  3.000
 739  CBM   CAM  NM    109.79  3.000
 739  HBM2  CBM  HBM1  107.41  3.000
 739  HBM2  CBM  CCM   110.19  3.000
 739  HBM1  CBM  CCM   110.01  3.000
 739  HBM2  CBM  CAM   108.36  3.000
 739  HBM1  CBM  CAM   109.56  3.000
 739  CCM   CBM  CAM   111.22  3.000
 739  HCM2  CCM  HCM1  108.57  3.000
 739  HCM2  CCM  SDM   106.76  3.000
 739  HCM1  CCM  SDM   107.26  3.000
 739  HCM2  CCM  CBM   111.86  3.000
 739  HCM1  CCM  CBM   111.47  3.000
 739  SDM   CCM  CBM   110.69  3.000
 739  CEM   SDM  OEM   108.56  3.000
 739  CEM   SDM  ODM   108.51  3.000
 739  OEM   SDM  ODM   117.50  3.000
 739  CEM   SDM  CCM   104.23  3.000
 739  OEM   SDM  CCM   108.85  3.000
 739  ODM   SDM  CCM   108.38  3.000
 739  HEM3  CEM  HEM2  110.64  3.000
 739  HEM3  CEM  HEM1  109.78  3.000
 739  HEM2  CEM  HEM1  109.92  3.000
 739  HEM3  CEM  SDM   109.66  3.000
 739  HEM2  CEM  SDM   109.67  3.000
 739  HEM1  CEM  SDM   107.09  3.000
 739  O     CM   OXT   127.73  3.000
 739  O     CM   CAM   115.00  3.000
 739  OXT   CM   CAM   117.26  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
 739  CONST_01  CHF   CFF  CDF  CCF     0.00   0.0  0
 739  CONST_02  CHF   CGF  CEF  CCF     0.00   0.0  0
 739  CONST_03  CGF   CEF  CCF  CDF     0.00   0.0  0
 739  CONST_04  CGF   CHF  CFF  CDF     0.00   0.0  0
 739  CONST_05  CFF   CDF  CCF  CEF     0.00   0.0  0
 739  CONST_06  CFF   CHF  CGF  CEF     0.00   0.0  0
 739  CONST_07  CFF   CDF  CCF  CBF   180.00   0.0  0
 739  CONST_08  CGF   CEF  CCF  CBF   180.00   0.0  0
 739  CONST_09  HFF   CFF  CDF  CCF   180.00   0.0  0
 739  CONST_10  HGF   CGF  CEF  CCF   180.00   0.0  0
 739  CONST_11  HEF   CEF  CCF  CDF   180.00   0.0  0
 739  CONST_12  HHF   CHF  CFF  CDF   180.00   0.0  0
 739  CONST_13  HDF   CDF  CCF  CEF   180.00   0.0  0
 739  CONST_16  HNM   NM   CF   CAF     0.00   0.0  0
 739  Var_01    CDF   CCF  CBF  CAF    90.70  30.0  2
 739  Var_02    CAI   NI   CC   CAC   176.17  30.0  3
 739  Var_03    SDM   CCM  CBM  CAM   177.81  30.0  3
 739  Var_04    ODM   SDM  CCM  CBM   -64.40  30.0  3
 739  Var_05    HEI1  CEI  CDI  CBI  -177.08  30.0  3
 739  Var_06    HI1   CI   O'F  CAF    13.81  30.0  1
 739  Var_07    HEM1  CEM  SDM  CCM   179.72  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
 739  chir_01  CAC  CBC  CC   NC   negativ
 739  chir_02  CAI  NI   CBI  CI   negativ
 739  chir_03  CBI  CAI  CCI  CDI  negativ
 739  chir_04  CAF  O'F  CBF  CF   negativ
 739  chir_05  CAM  NM   CBM  CM   negativ

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
 739  plan-1  CBF  0.020
 739  plan-1  CCF  0.020
 739  plan-1  CDF  0.020
 739  plan-1  CEF  0.020
 739  plan-1  CFF  0.020
 739  plan-1  CGF  0.020
 739  plan-1  CHF  0.020
 739  plan-1  HDF  0.020
 739  plan-1  HEF  0.020
 739  plan-1  HFF  0.020
 739  plan-1  HGF  0.020
 739  plan-1  HHF  0.020
 739  plan-2  CAF  0.020
 739  plan-2  CF   0.020
 739  plan-2  OF   0.020
 739  plan-2  NM   0.020
 739  plan-2  CAM  0.020
 739  plan-2  HNM  0.020
 739  plan-3  CAM  0.020
 739  plan-3  CM   0.020
 739  plan-3  OXT  0.020
 739  plan-3  O    0.020

