# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 14:17:29 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: (2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](C(C)C)C(O)=O)C(C)C)C(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
 EPW  EPW  '(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid'  ligand  56  26  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EPW
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
 EPW  C4   C  CH1   0  -0.384  -3.6463   0.5571  -0.2843
 EPW  C5   C  CH1   0  -0.222  -4.8315   1.5234  -0.5075
 EPW  C6   C  CH3   0  -0.674  -4.3619   2.9747  -0.4787
 EPW  C7   C  CH3   0  -0.664  -5.5373   1.2332  -1.8308
 EPW  C15  C  CH1   0  -0.225   0.5489  -1.9718  -0.5836
 EPW  C17  C  CH3   0  -0.672   0.3572  -1.5166  -2.0256
 EPW  C21  C  CH1   0  -0.125   3.9832   0.5855   0.3593
 EPW  C22  C  CH1   0  -0.307   5.2052  -0.0851   1.0217
 EPW  C24  C  CH3   0  -0.657   5.5937  -1.4150   0.3811
 EPW  C1   C  C     0   0.556  -4.1291  -0.8732  -0.3320
 EPW  O3   O  O     0  -0.440  -4.7652  -1.3921   0.5571
 EPW  C9   C  CH1   0  -0.093  -2.9204   0.8108   1.0571
 EPW  O10  O  OH1   0  -0.649  -3.7700   0.8281   2.1577
 EPW  C11  C  C     0   0.511  -1.7709  -0.1901   1.2586
 EPW  O12  O  O     0  -0.471  -1.7823  -1.0074   2.1617
 EPW  N13  N  NH1   0  -0.632  -0.7836  -0.0788   0.3523
 EPW  C14  C  CH1   0  -0.210   0.4630  -0.7996   0.4192
 EPW  C18  C  C     0   0.583   1.5976   0.1913   0.1778
 EPW  O19  O  O     0  -0.485   1.4198   1.2701  -0.3689
 EPW  N20  N  NH1   0  -0.650   2.8084  -0.2192   0.5762
 EPW  C25  C  C     0   0.538   4.1885   0.7999  -1.1322
 EPW  O26  O  O     0  -0.429   3.8834   0.0062  -1.9835
 EPW  O27  O  OH1   0  -0.585   4.7795   1.9601  -1.3808
 EPW  H1   H  HCH1  0   0.272  -2.9327   0.7167  -1.0980
 EPW  H2   H  HCH1  0   0.241  -5.5497   1.3761   0.3033
 EPW  H3   H  HCH3  0   0.223  -3.5814   3.1504  -1.2229
 EPW  H4   H  HCH3  0   0.242  -5.1941   3.6403  -0.7107
 EPW  H5   H  HCH3  0   0.239  -3.9740   3.2744   0.4944
 EPW  H6   H  HCH3  0   0.235  -6.0038   0.2475  -1.8557
 EPW  H7   H  HCH3  0   0.239  -6.3302   1.9630  -1.9965
 EPW  H8   H  HCH3  0   0.225  -4.8453   1.2996  -2.6733
 EPW  H9   H  HCH1  0   0.233   1.5563  -2.3879  -0.4837
 EPW  H10  H  HCH3  0   0.221  -0.6473  -1.1167  -2.1806
 EPW  H11  H  HCH3  0   0.239   1.0801  -0.7579  -2.3250
 EPW  H12  H  HCH3  0   0.237   0.4741  -2.3633  -2.7026
 EPW  H13  H  HCH1  0   0.289   3.8445   1.5634   0.8309
 EPW  H14  H  HCH1  0   0.261   4.8836  -0.2825   2.0501
 EPW  H15  H  HCH3  0   0.229   5.9989  -1.2802  -0.6228
 EPW  H16  H  HCH3  0   0.243   6.3652  -1.8966   0.9820
 EPW  H17  H  HCH3  0   0.227   4.7594  -2.1137   0.3099
 EPW  H19  H  HCH1  0   0.284  -2.4686   1.8059   0.9987
 EPW  H20  H  HOH1  0   0.448  -4.2460  -0.0112   2.1905
 EPW  H21  H  HNH1  0   0.397  -0.8134   0.6960  -0.2940
 EPW  H22  H  HCH1  0   0.289   0.5629  -1.2080   1.4283
 EPW  H23  H  HCH3  0   0.220  -1.4739  -2.7266  -0.3564
 EPW  H24  H  HCH3  0   0.234  -0.3052  -3.9296  -0.8828
 EPW  H25  H  HCH3  0   0.229  -0.3274  -3.4086   0.8019
 EPW  H26  H  HNH1  0   0.408   2.9020  -1.0982   1.0603
 EPW  H27  H  HOH1  0   0.481   4.9467   2.0511  -2.3313
 EPW  H28  H  HCH3  0   0.235   6.1345   1.8132   1.5420
 EPW  H29  H  HCH3  0   0.238   7.1827   0.4087   1.7145
 EPW  H30  H  HCH3  0   0.228   6.8378   1.0478   0.1154
 EPW  OXT  O  OH1   0  -0.578  -3.7900  -1.5059  -1.4433
 EPW  H18  H  HOH1  0   0.483  -4.1441  -2.4091  -1.4373
 EPW  C16  C  CH3   0  -0.656  -0.4465  -3.0688  -0.2276
 EPW  C23  C  CH3   0  -0.651   6.4033   0.8547   1.0964

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
 EPW  O3   C1   double  1.210  0.020  1.210
 EPW  C1   C4   single  1.510  0.020  1.510
 EPW  O10  C9   single  1.391  0.020  1.391
 EPW  C6   C5   single  1.526  0.020  1.526
 EPW  C4   C9   single  1.546  0.020  1.546
 EPW  C4   C5   single  1.545  0.020  1.545
 EPW  C9   C11  single  1.537  0.020  1.537
 EPW  C5   C7   single  1.528  0.020  1.528
 EPW  C11  O12  double  1.218  0.020  1.218
 EPW  C11  N13  single  1.345  0.020  1.345
 EPW  N13  C14  single  1.442  0.020  1.442
 EPW  C17  C15  single  1.524  0.020  1.524
 EPW  C14  C15  single  1.545  0.020  1.545
 EPW  C14  C18  single  1.526  0.020  1.526
 EPW  C15  C16  single  1.523  0.020  1.523
 EPW  O19  C18  double  1.222  0.020  1.222
 EPW  C18  N20  single  1.339  0.020  1.339
 EPW  C24  C22  single  1.526  0.020  1.526
 EPW  N20  C21  single  1.440  0.020  1.440
 EPW  C21  C22  single  1.543  0.020  1.543
 EPW  C21  C25  single  1.521  0.020  1.521
 EPW  C22  C23  single  1.524  0.020  1.524
 EPW  O26  C25  double  1.203  0.020  1.203
 EPW  C25  O27  single  1.326  0.020  1.326
 EPW  C4   H1   single  0.970  0.020  1.090
 EPW  C5   H2   single  0.970  0.020  1.090
 EPW  C6   H3   single  0.970  0.020  1.090
 EPW  C6   H4   single  0.970  0.020  1.090
 EPW  C6   H5   single  0.970  0.020  1.090
 EPW  C7   H6   single  0.970  0.020  1.090
 EPW  C7   H7   single  0.970  0.020  1.090
 EPW  C7   H8   single  0.970  0.020  1.090
 EPW  C15  H9   single  0.970  0.020  1.090
 EPW  C17  H10  single  0.970  0.020  1.090
 EPW  C17  H11  single  0.970  0.020  1.090
 EPW  C17  H12  single  0.970  0.020  1.090
 EPW  C21  H13  single  0.970  0.020  1.090
 EPW  C22  H14  single  0.970  0.020  1.090
 EPW  C24  H15  single  0.970  0.020  1.090
 EPW  C24  H16  single  0.970  0.020  1.090
 EPW  C24  H17  single  0.970  0.020  1.090
 EPW  C9   H19  single  0.970  0.020  1.090
 EPW  O10  H20  single  0.850  0.020  0.980
 EPW  N13  H21  single  0.860  0.020  1.020
 EPW  C14  H22  single  0.970  0.020  1.090
 EPW  C16  H23  single  0.970  0.020  1.090
 EPW  C16  H24  single  0.970  0.020  1.090
 EPW  C16  H25  single  0.970  0.020  1.090
 EPW  N20  H26  single  0.860  0.020  1.020
 EPW  O27  H27  single  0.850  0.020  0.980
 EPW  C23  H28  single  0.970  0.020  1.090
 EPW  C23  H29  single  0.970  0.020  1.090
 EPW  C23  H30  single  0.970  0.020  1.090
 EPW  C1   OXT  single  1.323  0.020  1.323
 EPW  OXT  H18  single  0.850  0.020  0.980

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
 EPW  H1   C4   C9   108.37  3.000
 EPW  H1   C4   C1   108.86  3.000
 EPW  C9   C4   C1   109.45  3.000
 EPW  H1   C4   C5   107.55  3.000
 EPW  C9   C4   C5   112.51  3.000
 EPW  C1   C4   C5   110.02  3.000
 EPW  H2   C5   C7   108.26  3.000
 EPW  H2   C5   C6   108.44  3.000
 EPW  C7   C5   C6   109.83  3.000
 EPW  H2   C5   C4   108.21  3.000
 EPW  C7   C5   C4   111.14  3.000
 EPW  C6   C5   C4   110.86  3.000
 EPW  H5   C6   H4   107.09  3.000
 EPW  H5   C6   H3   108.04  3.000
 EPW  H4   C6   H3   107.58  3.000
 EPW  H5   C6   C5   112.84  3.000
 EPW  H4   C6   C5   109.98  3.000
 EPW  H3   C6   C5   111.10  3.000
 EPW  H8   C7   H7   107.63  3.000
 EPW  H8   C7   H6   107.96  3.000
 EPW  H7   C7   H6   106.87  3.000
 EPW  H8   C7   C5   111.34  3.000
 EPW  H7   C7   C5   109.91  3.000
 EPW  H6   C7   C5   112.89  3.000
 EPW  H9   C15  C16  107.83  3.000
 EPW  H9   C15  C14  106.28  3.000
 EPW  C16  C15  C14  111.00  3.000
 EPW  H9   C15  C17  108.40  3.000
 EPW  C16  C15  C17  110.73  3.000
 EPW  C14  C15  C17  112.36  3.000
 EPW  H12  C17  H11  107.39  3.000
 EPW  H12  C17  H10  107.14  3.000
 EPW  H11  C17  H10  108.43  3.000
 EPW  H12  C17  C15  110.00  3.000
 EPW  H11  C17  C15  112.60  3.000
 EPW  H10  C17  C15  111.06  3.000
 EPW  H13  C21  C25  108.28  3.000
 EPW  H13  C21  N20  109.33  3.000
 EPW  C25  C21  N20  109.66  3.000
 EPW  H13  C21  C22  107.68  3.000
 EPW  C25  C21  C22  112.04  3.000
 EPW  N20  C21  C22  109.78  3.000
 EPW  H14  C22  C23  107.21  3.000
 EPW  H14  C22  C24  108.17  3.000
 EPW  C23  C22  C24  110.95  3.000
 EPW  H14  C22  C21  104.40  3.000
 EPW  C23  C22  C21  112.05  3.000
 EPW  C24  C22  C21  113.58  3.000
 EPW  H17  C24  H16  107.12  3.000
 EPW  H17  C24  H15  107.65  3.000
 EPW  H16  C24  H15  107.40  3.000
 EPW  H17  C24  C22  113.01  3.000
 EPW  H16  C24  C22  109.49  3.000
 EPW  H15  C24  C22  111.91  3.000
 EPW  OXT  C1   O3   123.15  3.000
 EPW  OXT  C1   C4   113.42  3.000
 EPW  O3   C1   C4   123.43  3.000
 EPW  H19  C9   C11  106.88  3.000
 EPW  H19  C9   O10  106.45  3.000
 EPW  C11  C9   O10  111.17  3.000
 EPW  H19  C9   C4   107.26  3.000
 EPW  C11  C9   C4   110.97  3.000
 EPW  O10  C9   C4   113.69  3.000
 EPW  H20  O10  C9   108.50  3.000
 EPW  N13  C11  O12  124.20  3.000
 EPW  N13  C11  C9   113.99  3.000
 EPW  O12  C11  C9   121.80  3.000
 EPW  H21  N13  C14  116.04  3.000
 EPW  H21  N13  C11  118.26  3.000
 EPW  C14  N13  C11  124.21  3.000
 EPW  H22  C14  C18  108.71  3.000
 EPW  H22  C14  N13  107.98  3.000
 EPW  C18  C14  N13  108.12  3.000
 EPW  H22  C14  C15  108.09  3.000
 EPW  C18  C14  C15  110.41  3.000
 EPW  N13  C14  C15  113.41  3.000
 EPW  N20  C18  O19  122.35  3.000
 EPW  N20  C18  C14  115.23  3.000
 EPW  O19  C18  C14  122.40  3.000
 EPW  H26  N20  C18  119.61  3.000
 EPW  H26  N20  C21  118.94  3.000
 EPW  C18  N20  C21  121.43  3.000
 EPW  O27  C25  O26  123.89  3.000
 EPW  O27  C25  C21  111.56  3.000
 EPW  O26  C25  C21  124.52  3.000
 EPW  H27  O27  C25  110.06  3.000
 EPW  H18  OXT  C1   110.27  3.000
 EPW  H25  C16  H24  107.87  3.000
 EPW  H25  C16  H23  108.19  3.000
 EPW  H24  C16  H23  107.37  3.000
 EPW  H25  C16  C15  111.94  3.000
 EPW  H24  C16  C15  110.07  3.000
 EPW  H23  C16  C15  111.23  3.000
 EPW  H30  C23  H29  107.31  3.000
 EPW  H30  C23  H28  108.07  3.000
 EPW  H29  C23  H28  107.71  3.000
 EPW  H30  C23  C22  112.23  3.000
 EPW  H29  C23  C22  109.72  3.000
 EPW  H28  C23  C22  111.60  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
 EPW  CONST_01  C14  C18  N20  C21  180.00   0.0  0
 EPW  CONST_02  O19  C18  N20  C21    0.00   0.0  0
 EPW  CONST_03  C14  N13  C11  C9   180.00   0.0  0
 EPW  CONST_04  C14  N13  C11  O12    0.00   0.0  0
 EPW  CONST_05  H21  N13  C11  C9     0.00   0.0  0
 EPW  CONST_06  H26  N20  C18  C14    0.00   0.0  0
 EPW  CONST_07  H18  OXT  C1   C4   180.00   0.0  0
 EPW  CONST_08  H27  O27  C25  C21  180.00   0.0  0
 EPW  Var_01    H3   C6   C5   C4    56.83  30.0  3
 EPW  Var_02    H6   C7   C5   C4    64.20  30.0  3
 EPW  Var_03    H23  C16  C15  C17  -58.76  30.0  3
 EPW  Var_04    H15  C24  C22  C21   69.07  30.0  3
 EPW  Var_05    H28  C23  C22  C21   51.21  30.0  3
 EPW  Var_06    H10  C17  C15  C14  -64.36  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
 EPW  chir_01  C4   C1   C9   C5   positiv
 EPW  chir_02  C21  N20  C22  C25  negativ
 EPW  chir_03  C9   O10  C4   C11  positiv
 EPW  chir_04  C14  N13  C15  C18  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
 EPW  plan-1  C9   0.020
 EPW  plan-1  C11  0.020
 EPW  plan-1  O12  0.020
 EPW  plan-1  N13  0.020
 EPW  plan-1  C14  0.020
 EPW  plan-1  H21  0.020
 EPW  plan-2  C21  0.020
 EPW  plan-2  C14  0.020
 EPW  plan-2  C18  0.020
 EPW  plan-2  O19  0.020
 EPW  plan-2  N20  0.020
 EPW  plan-2  H26  0.020
 EPW  plan-3  C4   0.020
 EPW  plan-3  C1   0.020
 EPW  plan-3  O3   0.020
 EPW  plan-3  OXT  0.020
 EPW  plan-3  H18  0.020
 EPW  plan-4  C21  0.020
 EPW  plan-4  C25  0.020
 EPW  plan-4  O26  0.020
 EPW  plan-4  O27  0.020
 EPW  plan-4  H27  0.020

