# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 20:36:31 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: methyl N-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoyl]-L-alanyl-D-leucinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(C)cc1
#
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
 U15  U15  'methyl N-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoyl]-L-alanyl-D-leucinate'  ligand  59  28  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U15
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
 U15  O42   O  O     0  -0.437   3.1063   1.9073   1.3855
 U15  C41   C  C     0   0.613   3.7835   1.7889   0.3988
 U15  O43   O  O2    0  -0.452   4.4227   2.7843  -0.1920
 U15  C44   C  CH3   0  -0.422   4.3226   4.0800   0.4026
 U15  C37   C  CH1   0  -0.216   4.0381   0.4721  -0.3224
 U15  C39   C  CH2   0  -0.443   5.4726  -0.0078  -0.0765
 U15  C48   C  CH1   0  -0.234   5.8370  -1.3031  -0.8064
 U15  C53   C  CH3   0  -0.664   5.6788  -1.1761  -2.3172
 U15  C51   C  CH3   0  -0.651   7.2652  -1.7004  -0.4458
 U15  N36   N  NH1   0  -0.630   3.0952  -0.5225   0.1109
 U15  C27   C  C     0   0.569   1.8333  -0.5622  -0.3418
 U15  O35   O  O     0  -0.480   1.3990   0.2062  -1.1840
 U15  C24   C  CH1   0  -0.212   0.9928  -1.6993   0.2286
 U15  C28   C  CH3   0  -0.649   1.4245  -3.0330  -0.3859
 U15  N23   N  NH1   0  -0.627  -0.3952  -1.4033  -0.0288
 U15  C20   C  C     0   0.499  -1.3986  -1.8663   0.7187
 U15  O22   O  O     0  -0.492  -1.2465  -2.5831   1.7008
 U15  C14   C  CH1   0  -0.056  -2.7991  -1.4186   0.3070
 U15  O19   O  OH1   0  -0.662  -3.7427  -2.1110   1.0666
 U15  C7    C  CH1   0  -0.205  -2.9547   0.1120   0.5106
 U15  N15   N  NH2   0  -0.793  -2.6683   0.5463   1.8623
 U15  C3    C  CR6   0   0.153  -4.3369   0.5261   0.0584
 U15  C6    C  CR16  0  -0.297  -4.6225   0.5972  -1.3021
 U15  C2    C  CR16  0  -0.311  -5.8875   0.9470  -1.7535
 U15  C5    C  CR6   0   0.077  -6.9141   1.2356  -0.8567
 U15  C9    C  CH3   0  -0.750  -8.2917   1.5941  -1.3357
 U15  C4    C  CR16  0  -0.299  -6.6231   1.1687   0.5041
 U15  C1    C  CR16  0  -0.316  -5.3571   0.8198   0.9559
 U15  H441  H  HCH3  0   0.253   4.9160   4.7415  -0.2212
 U15  H442  H  HCH3  0   0.241   3.2902   4.4278   0.4214
 U15  H443  H  HCH3  0   0.241   4.7223   4.0822   1.4161
 U15  H37   H  HCH1  0   0.290   3.8982   0.6469  -1.3915
 U15  H391  H  HCH2  0   0.253   6.1597   0.7821  -0.3905
 U15  H392  H  HCH2  0   0.247   5.6256  -0.1417   0.9999
 U15  H48   H  HCH1  0   0.225   5.1722  -2.1013  -0.4595
 U15  H531  H  HCH3  0   0.218   6.2898  -0.3575  -2.7055
 U15  H532  H  HCH3  0   0.234   5.9961  -2.0925  -2.8172
 U15  H533  H  HCH3  0   0.230   4.6457  -0.9906  -2.6153
 U15  H511  H  HCH3  0   0.230   7.5405  -2.6428  -0.9208
 U15  H512  H  HCH3  0   0.216   7.9785  -0.9421  -0.7776
 U15  H513  H  HCH3  0   0.227   7.3872  -1.8228   0.6317
 U15  HN36  H  HNH1  0   0.409   3.3456  -1.0936   0.9036
 U15  H24   H  HCH1  0   0.287   1.1421  -1.7422   1.3102
 U15  H281  H  HCH3  0   0.240   1.2921  -3.0230  -1.4678
 U15  H282  H  HCH3  0   0.240   2.4716  -3.2434  -0.1700
 U15  H283  H  HCH3  0   0.254   0.8284  -3.8445   0.0282
 U15  HN23  H  HNH1  0   0.404  -0.5981  -0.8599  -0.8556
 U15  H14   H  HCH1  0   0.256  -2.9363  -1.6485  -0.7580
 U15  HO19  H  HOH1  0   0.447  -3.2523  -2.5821   1.7564
 U15  H7    H  HCH1  0   0.253  -2.2340   0.6101  -0.1464
 U15  H151  H  HNH2  0   0.346  -3.1190  -0.0577   2.5387
 U15  H152  H  HNH2  0   0.359  -1.6744   0.4988   2.0458
 U15  H6    H  HCR6  0   0.256  -3.8430   0.3881  -2.0273
 U15  H2    H  HCR6  0   0.267  -6.0753   1.0044  -2.8195
 U15  H91   H  HCH3  0   0.252  -8.9565   0.7284  -1.2979
 U15  H92   H  HCH3  0   0.252  -8.7394   2.3695  -0.7138
 U15  H93   H  HCH3  0   0.260  -8.2769   1.9490  -2.3657
 U15  H4    H  HCR6  0   0.259  -7.3985   1.3976   1.2266
 U15  H1    H  HCR6  0   0.245  -5.1721   0.7970   2.0217

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
 U15  O42  C41   double    1.203  0.020  1.203
 U15  C41  O43   single    1.322  0.020  1.322
 U15  C41  C37   single    1.523  0.020  1.523
 U15  O43  C44   single    1.429  0.020  1.429
 U15  C44  H441  single    0.970  0.020  1.090
 U15  C44  H442  single    0.970  0.020  1.090
 U15  C44  H443  single    0.970  0.020  1.090
 U15  C37  C39   single    1.533  0.020  1.533
 U15  C37  N36   single    1.437  0.020  1.437
 U15  C37  H37   single    0.970  0.020  1.090
 U15  C39  C48   single    1.531  0.020  1.531
 U15  C39  H391  single    0.970  0.020  1.090
 U15  C39  H392  single    0.970  0.020  1.090
 U15  C48  C53   single    1.524  0.020  1.524
 U15  C48  C51   single    1.526  0.020  1.526
 U15  C48  H48   single    0.970  0.020  1.090
 U15  C53  H531  single    0.970  0.020  1.090
 U15  C53  H532  single    0.970  0.020  1.090
 U15  C53  H533  single    0.970  0.020  1.090
 U15  C51  H511  single    0.970  0.020  1.090
 U15  C51  H512  single    0.970  0.020  1.090
 U15  C51  H513  single    0.970  0.020  1.090
 U15  N36  C27   single    1.341  0.020  1.341
 U15  N36  HN36  single    0.860  0.020  1.020
 U15  C27  O35   double    1.220  0.020  1.220
 U15  C27  C24   single    1.525  0.020  1.525
 U15  C24  C28   single    1.531  0.020  1.531
 U15  C24  N23   single    1.442  0.020  1.442
 U15  C24  H24   single    0.970  0.020  1.090
 U15  C28  H281  single    0.970  0.020  1.090
 U15  C28  H282  single    0.970  0.020  1.090
 U15  C28  H283  single    0.970  0.020  1.090
 U15  N23  C20   single    1.334  0.020  1.334
 U15  N23  HN23  single    0.860  0.020  1.020
 U15  C20  O22   double    1.225  0.020  1.225
 U15  C20  C14   single    1.527  0.020  1.527
 U15  C14  O19   single    1.395  0.020  1.395
 U15  C14  C7    single    1.552  0.020  1.552
 U15  C14  H14   single    0.970  0.020  1.090
 U15  O19  HO19  single    0.850  0.020  0.980
 U15  C7   N15   single    1.448  0.020  1.448
 U15  C7   C3    single    1.512  0.020  1.512
 U15  C7   H7    single    0.970  0.020  1.090
 U15  N15  H151  single    0.890  0.020  1.040
 U15  N15  H152  single    0.890  0.020  1.040
 U15  C3   C6    aromatic  1.392  0.020  1.392
 U15  C3   C1    aromatic  1.390  0.020  1.390
 U15  C6   C2    aromatic  1.388  0.020  1.388
 U15  C6   H6    single    0.930  0.020  1.080
 U15  C2   C5    aromatic  1.393  0.020  1.393
 U15  C2   H2    single    0.930  0.020  1.080
 U15  C5   C9    single    1.502  0.020  1.502
 U15  C5   C4    aromatic  1.393  0.020  1.393
 U15  C9   H91   single    0.970  0.020  1.090
 U15  C9   H92   single    0.970  0.020  1.090
 U15  C9   H93   single    0.970  0.020  1.090
 U15  C4   C1    aromatic  1.389  0.020  1.389
 U15  C4   H4    single    0.930  0.020  1.080
 U15  C1   H1    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
 U15  C37   C41  O43   111.01  3.000
 U15  C37   C41  O42   124.60  3.000
 U15  O43   C41  O42   124.38  3.000
 U15  C44   O43  C41   117.56  3.000
 U15  H443  C44  H442  109.33  3.000
 U15  H443  C44  H441  109.43  3.000
 U15  H442  C44  H441  109.47  3.000
 U15  H443  C44  O43   111.29  3.000
 U15  H442  C44  O43   111.28  3.000
 U15  H441  C44  O43   105.96  3.000
 U15  H37   C37  N36   108.77  3.000
 U15  H37   C37  C39   109.09  3.000
 U15  N36   C37  C39   110.42  3.000
 U15  H37   C37  C41   107.68  3.000
 U15  N36   C37  C41   110.24  3.000
 U15  C39   C37  C41   110.57  3.000
 U15  H392  C39  H391  106.43  3.000
 U15  H392  C39  C48   109.38  3.000
 U15  H391  C39  C48   108.96  3.000
 U15  H392  C39  C37   109.07  3.000
 U15  H391  C39  C37   108.42  3.000
 U15  C48   C39  C37   114.28  3.000
 U15  H48   C48  C51   107.68  3.000
 U15  H48   C48  C53   108.16  3.000
 U15  C51   C48  C53   110.68  3.000
 U15  H48   C48  C39   108.73  3.000
 U15  C51   C48  C39   109.29  3.000
 U15  C53   C48  C39   112.17  3.000
 U15  H533  C53  H532  107.04  3.000
 U15  H533  C53  H531  107.76  3.000
 U15  H532  C53  H531  107.68  3.000
 U15  H533  C53  C48   112.53  3.000
 U15  H532  C53  C48   110.73  3.000
 U15  H531  C53  C48   110.89  3.000
 U15  H513  C51  H512  107.74  3.000
 U15  H513  C51  H511  107.76  3.000
 U15  H512  C51  H511  107.61  3.000
 U15  H513  C51  C48   111.54  3.000
 U15  H512  C51  C48   111.02  3.000
 U15  H511  C51  C48   110.99  3.000
 U15  HN36  N36  C27   118.82  3.000
 U15  HN36  N36  C37   117.76  3.000
 U15  C27   N36  C37   122.41  3.000
 U15  C24   C27  O35   122.13  3.000
 U15  C24   C27  N36   114.49  3.000
 U15  O35   C27  N36   123.31  3.000
 U15  H24   C24  N23   108.44  3.000
 U15  H24   C24  C28   108.94  3.000
 U15  N23   C24  C28   112.25  3.000
 U15  H24   C24  C27   108.92  3.000
 U15  N23   C24  C27   108.10  3.000
 U15  C28   C24  C27   110.13  3.000
 U15  H283  C28  H282  107.88  3.000
 U15  H283  C28  H281  108.53  3.000
 U15  H282  C28  H281  108.37  3.000
 U15  H283  C28  C24   110.02  3.000
 U15  H282  C28  C24   111.09  3.000
 U15  H281  C28  C24   110.87  3.000
 U15  HN23  N23  C20   119.63  3.000
 U15  HN23  N23  C24   116.73  3.000
 U15  C20   N23  C24   123.54  3.000
 U15  C14   C20  O22   120.10  3.000
 U15  C14   C20  N23   115.92  3.000
 U15  O22   C20  N23   123.97  3.000
 U15  H14   C14  C7    108.73  3.000
 U15  H14   C14  O19   109.85  3.000
 U15  C7    C14  O19   110.50  3.000
 U15  H14   C14  C20   108.34  3.000
 U15  C7    C14  C20   110.23  3.000
 U15  O19   C14  C20   109.15  3.000
 U15  HO19  O19  C14   106.66  3.000
 U15  H7    C7   C3    107.32  3.000
 U15  H7    C7   N15   107.06  3.000
 U15  C3    C7   N15   112.19  3.000
 U15  H7    C7   C14   107.70  3.000
 U15  C3    C7   C14   108.82  3.000
 U15  N15   C7   C14   113.47  3.000
 U15  H152  N15  H151  106.74  3.000
 U15  H152  N15  C7    110.45  3.000
 U15  H151  N15  C7    110.89  3.000
 U15  C1    C3   C6    118.01  3.000
 U15  C1    C3   C7    122.39  3.000
 U15  C6    C3   C7    119.59  3.000
 U15  H6    C6   C2    119.07  3.000
 U15  H6    C6   C3    119.74  3.000
 U15  C2    C6   C3    121.18  3.000
 U15  H2    C2   C5    119.63  3.000
 U15  H2    C2   C6    119.42  3.000
 U15  C5    C2   C6    120.95  3.000
 U15  C4    C5   C9    120.97  3.000
 U15  C4    C5   C2    117.70  3.000
 U15  C9    C5   C2    121.33  3.000
 U15  H93   C9   H92   108.25  3.000
 U15  H93   C9   H91   107.41  3.000
 U15  H92   C9   H91   107.11  3.000
 U15  H93   C9   C5    111.52  3.000
 U15  H92   C9   C5    111.38  3.000
 U15  H91   C9   C5    110.98  3.000
 U15  H4    C4   C1    119.22  3.000
 U15  H4    C4   C5    119.43  3.000
 U15  C1    C4   C5    121.35  3.000
 U15  H1    C1   C4    118.79  3.000
 U15  H1    C1   C3    120.40  3.000
 U15  C4    C1   C3    120.80  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
 U15  CONST_01  C5    C2   C6   C3      0.00   0.0  0
 U15  CONST_02  C5    C4   C1   C3      0.00   0.0  0
 U15  CONST_03  C4    C1   C3   C6      0.00   0.0  0
 U15  CONST_04  C4    C5   C2   C6      0.00   0.0  0
 U15  CONST_05  C1    C3   C6   C2      0.00   0.0  0
 U15  CONST_06  C1    C4   C5   C2      0.00   0.0  0
 U15  CONST_07  C2    C6   C3   C7    180.00   0.0  0
 U15  CONST_08  C4    C1   C3   C7    180.00   0.0  0
 U15  CONST_09  C9    C5   C2   C6    180.00   0.0  0
 U15  CONST_10  C1    C4   C5   C9    180.00   0.0  0
 U15  CONST_11  H2    C2   C6   C3    180.00   0.0  0
 U15  CONST_12  H4    C4   C1   C3    180.00   0.0  0
 U15  CONST_13  H1    C1   C3   C6    180.00   0.0  0
 U15  CONST_14  H6    C6   C2   C5    180.00   0.0  0
 U15  CONST_15  O35   C27  N36  C37     0.00   0.0  0
 U15  CONST_16  C24   C27  N36  C37   180.00   0.0  0
 U15  CONST_17  O22   C20  N23  C24     0.00   0.0  0
 U15  CONST_18  C14   C20  N23  C24   180.00   0.0  0
 U15  CONST_19  HN36  N36  C27  O35   180.00   0.0  0
 U15  CONST_20  HN23  N23  C20  O22   180.00   0.0  0
 U15  Var_01    H91   C9   C5   C2     98.68  30.0  2
 U15  Var_02    C37   C41  O43  C44  -177.62  30.0  1
 U15  Var_03    C53   C48  C39  C37    58.79  30.0  3
 U15  Var_04    H441  C44  O43  C41   179.52  30.0  3
 U15  Var_05    H531  C53  C48  C39    57.42  30.0  3
 U15  Var_06    H511  C51  C48  C39   177.76  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
 U15  chir_01  C37  C41  C39  N36  negativ
 U15  chir_02  C24  N23  C27  C28  positiv
 U15  chir_03  C14  O19  C20  C7   positiv
 U15  chir_04  C7   N15  C14  C3   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
 U15  plan-1  C7    0.020
 U15  plan-1  C3    0.020
 U15  plan-1  C6    0.020
 U15  plan-1  C2    0.020
 U15  plan-1  C5    0.020
 U15  plan-1  C9    0.020
 U15  plan-1  C4    0.020
 U15  plan-1  C1    0.020
 U15  plan-1  H6    0.020
 U15  plan-1  H2    0.020
 U15  plan-1  H4    0.020
 U15  plan-1  H1    0.020
 U15  plan-2  C37   0.020
 U15  plan-2  N36   0.020
 U15  plan-2  C27   0.020
 U15  plan-2  O35   0.020
 U15  plan-2  C24   0.020
 U15  plan-2  HN36  0.020
 U15  plan-3  C24   0.020
 U15  plan-3  N23   0.020
 U15  plan-3  C20   0.020
 U15  plan-3  O22   0.020
 U15  plan-3  C14   0.020
 U15  plan-3  HN23  0.020
 U15  plan-4  O42   0.020
 U15  plan-4  C41   0.020
 U15  plan-4  O43   0.020
 U15  plan-4  C37   0.020

