# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 08:45:04 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  54  26  .  2021-08-08  2021-08-08  
;
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  -0.381  -3.7576   0.3589  -0.1191
 EPW  C5   C  CH1    0  -0.213  -4.8817   1.3562  -0.4612
 EPW  C6   C  CH3    0  -0.671  -4.3429   2.7575  -0.7397
 EPW  C7   C  CH3    0  -0.658  -5.6845   0.8708  -1.6670
 EPW  C15  C  CH1    0  -0.214   0.5438  -1.6297  -0.8896
 EPW  C17  C  CH3    0  -0.675   0.4021  -0.9186  -2.2310
 EPW  C21  C  CH1    0  -0.133   4.0887   0.5646   0.3798
 EPW  C22  C  CH1    0  -0.282   5.2323  -0.1465   1.1257
 EPW  C24  C  CH3    0  -0.655   5.6104  -1.4923   0.5095
 EPW  C1   C  C      0   0.461  -4.3437  -1.0336   0.1824
 EPW  O3   O  O      0  -0.614  -4.9640  -1.1319   1.2780
 EPW  C9   C  CH1    0  -0.099  -2.9095   0.8212   1.0872
 EPW  O10  O  OH1    0  -0.693  -3.6630   0.8975   2.2557
 EPW  C11  C  C      0   0.529  -1.7142  -0.1251   1.2553
 EPW  O12  O  O      0  -0.491  -1.6876  -1.0052   2.1002
 EPW  N13  N  NH1    0  -0.629  -0.7240   0.0951   0.3707
 EPW  C14  C  CH1    0  -0.219   0.5061  -0.6487   0.3038
 EPW  C18  C  C      0   0.577   1.6717   0.3358   0.2324
 EPW  O19  O  O      0  -0.504   1.5140   1.4893  -0.1474
 EPW  N20  N  NH1    0  -0.636   2.8543  -0.1566   0.6104
 EPW  C25  C  C      0   0.410   4.3865   0.7316  -1.1315
 EPW  O26  O  O      0  -0.590   3.9117  -0.1192  -1.9036
 EPW  O27  O  OC    -1  -0.610   5.1100   1.7025  -1.4331
 EPW  H1   H  HCH1   0   0.220  -3.1005   0.2890  -0.9931
 EPW  H2   H  HCH1   0   0.216  -5.5610   1.4167   0.3943
 EPW  H3   H  HCH3   0   0.214  -3.5716   2.7354  -1.5138
 EPW  H4   H  HCH3   0   0.230  -5.1428   3.4118  -1.0914
 EPW  H5   H  HCH3   0   0.230  -3.9141   3.2281   0.1451
 EPW  H6   H  HCH3   0   0.230  -6.1422  -0.1040  -1.4994
 EPW  H7   H  HCH3   0   0.223  -6.4886   1.5707  -1.8999
 EPW  H8   H  HCH3   0   0.212  -5.0497   0.7903  -2.5529
 EPW  H9   H  HCH1   0   0.225   1.5276  -2.1098  -0.8676
 EPW  H10  H  HCH3   0   0.212  -0.5547  -0.3964  -2.3042
 EPW  H11  H  HCH3   0   0.245   1.2050  -0.2018  -2.3991
 EPW  H12  H  HCH3   0   0.228   0.4355  -1.6443  -3.0450
 EPW  H13  H  HCH1   0   0.229   3.9788   1.5593   0.8217
 EPW  H14  H  HCH1   0   0.227   4.8575  -0.3365   2.1389
 EPW  H15  H  HCH3   0   0.223   6.0423  -1.3702  -0.4846
 EPW  H16  H  HCH3   0   0.225   6.3517  -1.9930   1.1338
 EPW  H17  H  HCH3   0   0.219   4.7616  -2.1718   0.4155
 EPW  H19  H  HCH1   0   0.242  -2.5055   1.8179   0.8728
 EPW  H20  H  HOH1   0   0.438  -4.2916   0.1397   2.1727
 EPW  H21  H  HNH1   0   0.388  -0.7851   0.9088  -0.2217
 EPW  H22  H  HCH1   0   0.274   0.5907  -1.2337   1.2233
 EPW  H23  H  HCH3   0   0.236  -1.5262  -2.2955  -0.7792
 EPW  H24  H  HCH3   0   0.227  -0.4280  -3.4424  -1.5380
 EPW  H25  H  HCH3   0   0.223  -0.4193  -3.2441   0.2138
 EPW  H26  H  HNH1   0   0.389   2.9098  -1.1380   0.8324
 EPW  H28  H  HCH3   0   0.220   6.2139   1.6974   1.7269
 EPW  H29  H  HCH3   0   0.218   7.2153   0.2558   1.8849
 EPW  H30  H  HCH3   0   0.223   6.9147   0.9530   0.2926
 EPW  OXT  O  OC    -1  -0.578  -4.1897  -1.9462  -0.6408
 EPW  C23  C  CH3    0  -0.646   6.4637   0.7425   1.2613
 EPW  C16  C  CH3    0  -0.673  -0.5181  -2.7110  -0.7332

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   deloc   1.263  0.020  1.263
 EPW  C1   C4   single  1.541  0.020  1.541
 EPW  O10  C9   single  1.392  0.020  1.392
 EPW  C6   C5   single  1.527  0.020  1.527
 EPW  C4   C9   single  1.545  0.020  1.545
 EPW  C4   C5   single  1.541  0.020  1.541
 EPW  C9   C11  single  1.534  0.020  1.534
 EPW  C5   C7   single  1.528  0.020  1.528
 EPW  C11  O12  double  1.220  0.020  1.220
 EPW  C11  N13  single  1.346  0.020  1.346
 EPW  N13  C14  single  1.439  0.020  1.439
 EPW  C17  C15  single  1.525  0.020  1.525
 EPW  C14  C15  single  1.545  0.020  1.545
 EPW  C14  C18  single  1.527  0.020  1.527
 EPW  C15  C16  single  1.524  0.020  1.524
 EPW  O19  C18  double  1.225  0.020  1.225
 EPW  C18  N20  single  1.336  0.020  1.336
 EPW  C24  C22  single  1.528  0.020  1.528
 EPW  N20  C21  single  1.448  0.020  1.448
 EPW  C21  C22  single  1.539  0.020  1.539
 EPW  C21  C25  single  1.549  0.020  1.549
 EPW  C22  C23  single  1.525  0.020  1.525
 EPW  O26  C25  deloc   1.243  0.020  1.243
 EPW  C25  O27  deloc   1.248  0.020  1.248
 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  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  deloc   1.239  0.020  1.239

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   108.21  3.000
 EPW  H1   C4   C1   109.06  3.000
 EPW  C9   C4   C1   109.05  3.000
 EPW  H1   C4   C5   107.55  3.000
 EPW  C9   C4   C5   112.33  3.000
 EPW  C1   C4   C5   110.54  3.000
 EPW  H2   C5   C7   107.96  3.000
 EPW  H2   C5   C6   108.11  3.000
 EPW  C7   C5   C6   109.45  3.000
 EPW  H2   C5   C4   108.37  3.000
 EPW  C7   C5   C4   110.67  3.000
 EPW  C6   C5   C4   112.15  3.000
 EPW  H5   C6   H4   106.92  3.000
 EPW  H5   C6   H3   107.82  3.000
 EPW  H4   C6   H3   107.52  3.000
 EPW  H5   C6   C5   112.76  3.000
 EPW  H4   C6   C5   110.51  3.000
 EPW  H3   C6   C5   111.07  3.000
 EPW  H8   C7   H7   107.59  3.000
 EPW  H8   C7   H6   107.62  3.000
 EPW  H7   C7   H6   107.28  3.000
 EPW  H8   C7   C5   110.97  3.000
 EPW  H7   C7   C5   110.61  3.000
 EPW  H6   C7   C5   112.55  3.000
 EPW  H9   C15  C16  108.24  3.000
 EPW  H9   C15  C14  106.55  3.000
 EPW  C16  C15  C14  110.75  3.000
 EPW  H9   C15  C17  107.80  3.000
 EPW  C16  C15  C17  110.88  3.000
 EPW  C14  C15  C17  112.40  3.000
 EPW  H12  C17  H11  107.46  3.000
 EPW  H12  C17  H10  107.14  3.000
 EPW  H11  C17  H10  108.70  3.000
 EPW  H12  C17  C15  110.08  3.000
 EPW  H11  C17  C15  111.96  3.000
 EPW  H10  C17  C15  111.30  3.000
 EPW  H13  C21  C25  108.38  3.000
 EPW  H13  C21  N20  107.63  3.000
 EPW  C25  C21  N20  111.89  3.000
 EPW  H13  C21  C22  107.39  3.000
 EPW  C25  C21  C22  112.31  3.000
 EPW  N20  C21  C22  109.03  3.000
 EPW  H14  C22  C23  107.14  3.000
 EPW  H14  C22  C24  107.73  3.000
 EPW  C23  C22  C24  110.47  3.000
 EPW  H14  C22  C21  105.88  3.000
 EPW  C23  C22  C21  111.94  3.000
 EPW  C24  C22  C21  113.29  3.000
 EPW  H17  C24  H16  106.98  3.000
 EPW  H17  C24  H15  107.40  3.000
 EPW  H16  C24  H15  107.69  3.000
 EPW  H17  C24  C22  113.00  3.000
 EPW  H16  C24  C22  109.98  3.000
 EPW  H15  C24  C22  111.53  3.000
 EPW  OXT  C1   O3   125.47  3.000
 EPW  OXT  C1   C4   119.25  3.000
 EPW  O3   C1   C4   115.28  3.000
 EPW  H19  C9   C11  107.17  3.000
 EPW  H19  C9   O10  108.27  3.000
 EPW  C11  C9   O10  111.32  3.000
 EPW  H19  C9   C4   108.76  3.000
 EPW  C11  C9   C4   109.19  3.000
 EPW  O10  C9   C4   111.99  3.000
 EPW  H20  O10  C9   103.40  3.000
 EPW  N13  C11  O12  123.85  3.000
 EPW  N13  C11  C9   113.60  3.000
 EPW  O12  C11  C9   122.54  3.000
 EPW  H21  N13  C14  116.21  3.000
 EPW  H21  N13  C11  118.26  3.000
 EPW  C14  N13  C11  125.09  3.000
 EPW  H22  C14  C18  108.98  3.000
 EPW  H22  C14  N13  107.68  3.000
 EPW  C18  C14  N13  108.74  3.000
 EPW  H22  C14  C15  107.94  3.000
 EPW  C18  C14  C15  110.76  3.000
 EPW  N13  C14  C15  112.63  3.000
 EPW  N20  C18  O19  123.30  3.000
 EPW  N20  C18  C14  115.14  3.000
 EPW  O19  C18  C14  121.56  3.000
 EPW  H26  N20  C18  118.04  3.000
 EPW  H26  N20  C21  118.24  3.000
 EPW  C18  N20  C21  121.74  3.000
 EPW  O27  C25  O26  127.14  3.000
 EPW  O27  C25  C21  115.54  3.000
 EPW  O26  C25  C21  117.30  3.000
 EPW  H30  C23  H29  108.02  3.000
 EPW  H30  C23  H28  107.77  3.000
 EPW  H29  C23  H28  107.71  3.000
 EPW  H30  C23  C22  111.59  3.000
 EPW  H29  C23  C22  110.30  3.000
 EPW  H28  C23  C22  111.30  3.000
 EPW  H25  C16  H24  107.77  3.000
 EPW  H25  C16  H23  107.83  3.000
 EPW  H24  C16  H23  107.48  3.000
 EPW  H25  C16  C15  111.88  3.000
 EPW  H24  C16  C15  110.03  3.000
 EPW  H23  C16  C15  111.67  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  Var_01    H3   C6   C5   C4    54.15  30.0  3
 EPW  Var_02    H6   C7   C5   C4    59.24  30.0  3
 EPW  Var_03    H23  C16  C15  C17  -60.16  30.0  3
 EPW  Var_04    H15  C24  C22  C21   66.24  30.0  3
 EPW  Var_05    H28  C23  C22  C21   54.38  30.0  3
 EPW  Var_06    H10  C17  C15  C14  -61.46  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-4  C21  0.020
 EPW  plan-4  C25  0.020
 EPW  plan-4  O26  0.020
 EPW  plan-4  O27  0.020

