# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 02:54:08 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: (2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-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](O)[C@H](C(C)C)C(O)=O)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1
#
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
 EQE  EQE  '(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid'  ligand  68  33  .  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_EQE
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
 EQE  C4   C  CH1    0  -0.354  -4.3947  -0.3090   1.4321
 EQE  C5   C  CH1    0  -0.222  -5.2001  -1.1074   2.4760
 EQE  C6   C  CH3    0  -0.682  -4.4789  -2.3818   2.9081
 EQE  C7   C  CH3    0  -0.667  -5.4944  -0.2452   3.7022
 EQE  C15  C  CH1    0  -0.207  -0.2979   1.5653  -0.2056
 EQE  C17  C  CH3    0  -0.651   0.1757   1.2405   1.2067
 EQE  C21  C  CH1    0  -0.186   2.4833  -1.0002  -2.4502
 EQE  C22  C  CH1    0  -0.235   2.5718  -1.4635  -3.9059
 EQE  C24  C  CH3    0  -0.670   3.8338  -2.2957  -4.1160
 EQE  C1   C  C      0   0.458  -5.1631   0.9604   1.0182
 EQE  O3   O  O      0  -0.522  -6.1893   0.7603   0.3098
 EQE  C9   C  CH1    0  -0.111  -4.0787  -1.1446   0.1707
 EQE  O10  O  OH1    0  -0.704  -5.2310  -1.5131  -0.5174
 EQE  C11  C  C      0   0.536  -3.1275  -0.3466  -0.7269
 EQE  O12  O  O      0  -0.357  -3.5126   0.2831  -1.6973
 EQE  N13  N  NH1    0  -0.697  -1.8414  -0.3849  -0.3236
 EQE  C14  C  CH1    0  -0.198  -0.7646   0.3073  -0.9772
 EQE  C18  C  C      0   0.535   0.4019  -0.6552  -1.1735
 EQE  O19  O  O      0  -0.404   0.5544  -1.6406  -0.4712
 EQE  N20  N  NH1    0  -0.670   1.2515  -0.2989  -2.1556
 EQE  C25  C  C      0   0.584   3.6129  -0.0586  -2.0447
 EQE  O26  O  O      0  -0.274   4.2188   0.6567  -2.8012
 EQE  O27  O  O2     0  -0.361   3.7947  -0.0780  -0.7349
 EQE  C61  C  CR6    0   0.101   4.6656   0.6975   1.3129
 EQE  C62  C  CR16   0  -0.241   5.4340  -0.2603   1.9689
 EQE  C63  C  CR16   0  -0.260   5.3300  -0.4256   3.3430
 EQE  C64  C  CR16   0  -0.271   4.4526   0.3661   4.0737
 EQE  C65  C  CR16   0  -0.238   3.6838   1.3248   3.4268
 EQE  C66  C  CR16   0  -0.290   3.7920   1.4884   2.0527
 EQE  H1   H  HCH1   0   0.177  -3.4471  -0.0157   1.8977
 EQE  H2   H  HCH1   0   0.224  -6.1543  -1.3949   2.0244
 EQE  H3   H  HCH3   0   0.177  -3.4745  -2.1618   3.2795
 EQE  H4   H  HCH3   0   0.253  -5.0262  -2.8758   3.7128
 EQE  H5   H  HCH3   0   0.246  -4.3832  -3.1064   2.0988
 EQE  H6   H  HCH3   0   0.228  -6.0982   0.6295   3.4611
 EQE  H7   H  HCH3   0   0.231  -6.0392  -0.8181   4.4542
 EQE  H8   H  HCH3   0   0.199  -4.5681   0.1091   4.1617
 EQE  H9   H  HCH1   0   0.188   0.5484   1.9771  -0.7658
 EQE  H10  H  HCH3   0   0.193  -0.6358   0.8330   1.8135
 EQE  H11  H  HCH3   0   0.208   1.0025   0.5301   1.2237
 EQE  H12  H  HCH3   0   0.246   0.5255   2.1465   1.7032
 EQE  H13  H  HCH1   0   0.254   2.5096  -1.8772  -1.8005
 EQE  H14  H  HCH1   0   0.257   2.6162  -0.5833  -4.5554
 EQE  H15  H  HCH3   0   0.249   3.8258  -3.1797  -3.4737
 EQE  H16  H  HCH3   0   0.177   3.8936  -2.6406  -5.1484
 EQE  H17  H  HCH3   0   0.275   4.7468  -1.7387  -3.9075
 EQE  H18  H  HCH2   0   0.183   5.7442   0.6148  -0.5463
 EQE  H19  H  HCH2   0   0.178   4.4941   1.8642  -0.4827
 EQE  H21  H  HCH1   0   0.244  -3.5513  -2.0568   0.4753
 EQE  H22  H  HOH1   0   0.442  -5.8310  -0.7362  -0.4000
 EQE  H23  H  HNH1   0   0.394  -1.5929  -1.0083   0.4289
 EQE  H24  H  HCH1   0   0.312  -1.1241   0.6301  -1.9574
 EQE  H25  H  HCH3   0   0.225  -2.2703   2.2824   0.3823
 EQE  H26  H  HCH3   0   0.214  -1.0344   3.5310   0.2954
 EQE  H27  H  HCH3   0   0.246  -1.7297   2.8782  -1.1865
 EQE  H28  H  HNH1   0   0.392   1.0228   0.5032  -2.7242
 EQE  H29  H  HCH3   0   0.262   0.4242  -1.6833  -4.2464
 EQE  H30  H  HCH3   0   0.185   1.4340  -2.6726  -5.2887
 EQE  H31  H  HCH3   0   0.213   1.2077  -3.1273  -3.6014
 EQE  H32  H  HCR6   0   0.229   6.1205  -0.8780   1.4018
 EQE  H33  H  HCR6   0   0.250   5.9326  -1.1718   3.8446
 EQE  H34  H  HCR6   0   0.254   4.3709   0.2376   5.1453
 EQE  H35  H  HCR6   0   0.260   3.0015   1.9455   3.9928
 EQE  H36  H  HCR6   0   0.223   3.1924   2.2394   1.5520
 EQE  OXT  O  OC    -1  -0.648  -4.7538   2.0655   1.3991
 EQE  C23  C  CH3    0  -0.654   1.3363  -2.2784  -4.2766
 EQE  C16  C  CH3    0  -0.653  -1.3981   2.6190  -0.1804
 EQE  C28  C  CH2    0  -0.273   4.7445   0.8474  -0.1741

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
 EQE  C7   C5   single    1.528  0.020  1.528
 EQE  O12  C11  double    1.219  0.020  1.219
 EQE  C17  C15  single    1.525  0.020  1.525
 EQE  C9   C11  single    1.532  0.020  1.532
 EQE  C9   O10  single    1.392  0.020  1.392
 EQE  C9   C4   single    1.546  0.020  1.546
 EQE  C11  N13  single    1.348  0.020  1.348
 EQE  C5   C4   single    1.541  0.020  1.541
 EQE  C5   C6   single    1.527  0.020  1.527
 EQE  C4   C1   single    1.540  0.020  1.540
 EQE  C15  C16  single    1.524  0.020  1.524
 EQE  C15  C14  single    1.548  0.020  1.548
 EQE  N13  C14  single    1.437  0.020  1.437
 EQE  C14  C18  single    1.525  0.020  1.525
 EQE  C1   O3   deloc     1.263  0.020  1.263
 EQE  C18  N20  single    1.347  0.020  1.347
 EQE  C18  O19  double    1.220  0.020  1.220
 EQE  N20  C21  single    1.448  0.020  1.448
 EQE  C23  C22  single    1.526  0.020  1.526
 EQE  O26  C25  double    1.205  0.020  1.205
 EQE  C24  C22  single    1.526  0.020  1.526
 EQE  C21  C22  single    1.530  0.020  1.530
 EQE  C21  C25  single    1.526  0.020  1.526
 EQE  C25  O27  single    1.323  0.020  1.323
 EQE  O27  C28  single    1.440  0.020  1.440
 EQE  C28  C61  single    1.497  0.020  1.497
 EQE  C61  C62  aromatic  1.392  0.020  1.392
 EQE  C61  C66  aromatic  1.391  0.020  1.391
 EQE  C62  C63  aromatic  1.388  0.020  1.388
 EQE  C66  C65  aromatic  1.388  0.020  1.388
 EQE  C63  C64  aromatic  1.389  0.020  1.389
 EQE  C65  C64  aromatic  1.389  0.020  1.389
 EQE  C4   H1   single    0.970  0.020  1.090
 EQE  C5   H2   single    0.970  0.020  1.090
 EQE  C6   H3   single    0.970  0.020  1.090
 EQE  C6   H4   single    0.970  0.020  1.090
 EQE  C6   H5   single    0.970  0.020  1.090
 EQE  C7   H6   single    0.970  0.020  1.090
 EQE  C7   H7   single    0.970  0.020  1.090
 EQE  C7   H8   single    0.970  0.020  1.090
 EQE  C15  H9   single    0.970  0.020  1.090
 EQE  C17  H10  single    0.970  0.020  1.090
 EQE  C17  H11  single    0.970  0.020  1.090
 EQE  C17  H12  single    0.970  0.020  1.090
 EQE  C21  H13  single    0.970  0.020  1.090
 EQE  C22  H14  single    0.970  0.020  1.090
 EQE  C24  H15  single    0.970  0.020  1.090
 EQE  C24  H16  single    0.970  0.020  1.090
 EQE  C24  H17  single    0.970  0.020  1.090
 EQE  C28  H18  single    0.970  0.020  1.090
 EQE  C28  H19  single    0.970  0.020  1.090
 EQE  C9   H21  single    0.970  0.020  1.090
 EQE  O10  H22  single    0.850  0.020  0.980
 EQE  N13  H23  single    0.860  0.020  1.020
 EQE  C14  H24  single    0.970  0.020  1.090
 EQE  C16  H25  single    0.970  0.020  1.090
 EQE  C16  H26  single    0.970  0.020  1.090
 EQE  C16  H27  single    0.970  0.020  1.090
 EQE  N20  H28  single    0.860  0.020  1.020
 EQE  C23  H29  single    0.970  0.020  1.090
 EQE  C23  H30  single    0.970  0.020  1.090
 EQE  C23  H31  single    0.970  0.020  1.090
 EQE  C62  H32  single    0.930  0.020  1.080
 EQE  C63  H33  single    0.930  0.020  1.080
 EQE  C64  H34  single    0.930  0.020  1.080
 EQE  C65  H35  single    0.930  0.020  1.080
 EQE  C66  H36  single    0.930  0.020  1.080
 EQE  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
 EQE  H1   C4   C9   108.34  3.000
 EQE  H1   C4   C1   108.96  3.000
 EQE  C9   C4   C1   109.15  3.000
 EQE  H1   C4   C5   107.62  3.000
 EQE  C1   C4   C5   110.38  3.000
 EQE  C9   C4   C5   112.31  3.000
 EQE  H2   C5   C7   108.16  3.000
 EQE  H2   C5   C6   108.03  3.000
 EQE  C7   C5   C6   109.57  3.000
 EQE  H2   C5   C4   108.19  3.000
 EQE  C6   C5   C4   112.16  3.000
 EQE  C7   C5   C4   110.60  3.000
 EQE  H5   C6   H4   106.89  3.000
 EQE  H5   C6   H3   107.77  3.000
 EQE  H4   C6   H3   107.54  3.000
 EQE  H5   C6   C5   112.71  3.000
 EQE  H4   C6   C5   110.46  3.000
 EQE  H3   C6   C5   111.23  3.000
 EQE  H8   C7   H7   107.68  3.000
 EQE  H8   C7   H6   107.60  3.000
 EQE  H7   C7   H6   107.29  3.000
 EQE  H8   C7   C5   110.93  3.000
 EQE  H7   C7   C5   110.67  3.000
 EQE  H6   C7   C5   112.47  3.000
 EQE  H9   C15  C16  107.84  3.000
 EQE  H9   C15  C14  106.48  3.000
 EQE  C16  C15  C14  110.65  3.000
 EQE  H9   C15  C17  108.29  3.000
 EQE  C14  C15  C17  112.47  3.000
 EQE  C16  C15  C17  110.87  3.000
 EQE  H12  C17  H11  106.92  3.000
 EQE  H12  C17  H10  107.17  3.000
 EQE  H11  C17  H10  108.16  3.000
 EQE  H12  C17  C15  110.14  3.000
 EQE  H11  C17  C15  112.88  3.000
 EQE  H10  C17  C15  111.31  3.000
 EQE  H13  C21  C25  108.65  3.000
 EQE  H13  C21  N20  106.77  3.000
 EQE  C25  C21  N20  106.07  3.000
 EQE  H13  C21  C22  108.76  3.000
 EQE  C25  C21  C22  113.39  3.000
 EQE  N20  C21  C22  112.92  3.000
 EQE  H14  C22  C23  108.55  3.000
 EQE  H14  C22  C24  108.85  3.000
 EQE  C23  C22  C24  110.17  3.000
 EQE  H14  C22  C21  108.86  3.000
 EQE  C24  C22  C21  110.11  3.000
 EQE  C23  C22  C21  110.24  3.000
 EQE  H17  C24  H16  107.28  3.000
 EQE  H17  C24  H15  107.90  3.000
 EQE  H16  C24  H15  107.52  3.000
 EQE  H17  C24  C22  112.81  3.000
 EQE  H16  C24  C22  110.38  3.000
 EQE  H15  C24  C22  110.74  3.000
 EQE  OXT  C1   O3   125.62  3.000
 EQE  OXT  C1   C4   119.19  3.000
 EQE  O3   C1   C4   115.18  3.000
 EQE  H21  C9   C11  107.30  3.000
 EQE  H21  C9   O10  108.37  3.000
 EQE  C11  C9   O10  111.24  3.000
 EQE  H21  C9   C4   108.74  3.000
 EQE  O10  C9   C4   112.17  3.000
 EQE  C11  C9   C4   108.88  3.000
 EQE  H22  O10  C9   103.63  3.000
 EQE  N13  C11  O12  123.64  3.000
 EQE  N13  C11  C9   113.72  3.000
 EQE  O12  C11  C9   122.63  3.000
 EQE  H23  N13  C14  116.90  3.000
 EQE  H23  N13  C11  118.41  3.000
 EQE  C14  N13  C11  124.40  3.000
 EQE  H24  C14  C18  108.82  3.000
 EQE  H24  C14  N13  107.67  3.000
 EQE  C18  C14  N13  109.13  3.000
 EQE  H24  C14  C15  107.83  3.000
 EQE  C18  C14  C15  110.28  3.000
 EQE  N13  C14  C15  112.99  3.000
 EQE  N20  C18  O19  123.70  3.000
 EQE  O19  C18  C14  122.10  3.000
 EQE  N20  C18  C14  114.17  3.000
 EQE  H28  N20  C18  118.57  3.000
 EQE  H28  N20  C21  117.58  3.000
 EQE  C18  N20  C21  123.85  3.000
 EQE  O27  C25  O26  124.16  3.000
 EQE  O27  C25  C21  110.86  3.000
 EQE  O26  C25  C21  124.90  3.000
 EQE  C25  O27  C28  117.84  3.000
 EQE  C66  C61  C62  119.15  3.000
 EQE  C66  C61  C28  120.29  3.000
 EQE  C62  C61  C28  120.54  3.000
 EQE  H32  C62  C63  119.84  3.000
 EQE  H32  C62  C61  119.68  3.000
 EQE  C63  C62  C61  120.48  3.000
 EQE  H33  C63  C64  120.04  3.000
 EQE  H33  C63  C62  119.95  3.000
 EQE  C64  C63  C62  120.00  3.000
 EQE  H34  C64  C65  120.09  3.000
 EQE  H34  C64  C63  120.05  3.000
 EQE  C65  C64  C63  119.87  3.000
 EQE  H35  C65  C66  119.95  3.000
 EQE  H35  C65  C64  120.09  3.000
 EQE  C66  C65  C64  119.96  3.000
 EQE  H36  C66  C65  119.73  3.000
 EQE  H36  C66  C61  119.71  3.000
 EQE  C65  C66  C61  120.55  3.000
 EQE  H31  C23  H30  107.65  3.000
 EQE  H31  C23  H29  107.98  3.000
 EQE  H30  C23  H29  107.35  3.000
 EQE  H31  C23  C22  111.12  3.000
 EQE  H30  C23  C22  110.25  3.000
 EQE  H29  C23  C22  112.30  3.000
 EQE  H27  C16  H26  107.76  3.000
 EQE  H27  C16  H25  107.82  3.000
 EQE  H26  C16  H25  107.43  3.000
 EQE  H27  C16  C15  111.63  3.000
 EQE  H26  C16  C15  110.16  3.000
 EQE  H25  C16  C15  111.86  3.000
 EQE  H19  C28  H18  108.18  3.000
 EQE  H19  C28  C61  111.23  3.000
 EQE  H18  C28  C61  111.44  3.000
 EQE  H19  C28  O27  109.71  3.000
 EQE  H18  C28  O27  109.53  3.000
 EQE  C61  C28  O27  106.73  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
 EQE  CONST_01  C64  C63  C62  C61    0.00   0.0  0
 EQE  CONST_02  C64  C65  C66  C61    0.00   0.0  0
 EQE  CONST_03  C65  C66  C61  C62    0.00   0.0  0
 EQE  CONST_04  C65  C64  C63  C62    0.00   0.0  0
 EQE  CONST_05  C66  C61  C62  C63    0.00   0.0  0
 EQE  CONST_06  C66  C65  C64  C63    0.00   0.0  0
 EQE  CONST_07  C63  C62  C61  C28  180.00   0.0  0
 EQE  CONST_08  C65  C66  C61  C28  180.00   0.0  0
 EQE  CONST_09  H33  C63  C62  C61  180.00   0.0  0
 EQE  CONST_10  H35  C65  C66  C61  180.00   0.0  0
 EQE  CONST_11  H36  C66  C61  C62  180.00   0.0  0
 EQE  CONST_12  H34  C64  C63  C62  180.00   0.0  0
 EQE  CONST_13  H32  C62  C63  C64  180.00   0.0  0
 EQE  CONST_14  C14  C18  N20  C21  180.00   0.0  0
 EQE  CONST_15  O19  C18  N20  C21    0.00   0.0  0
 EQE  CONST_16  C14  N13  C11  C9   180.00   0.0  0
 EQE  CONST_17  C14  N13  C11  O12    0.00   0.0  0
 EQE  CONST_18  H23  N13  C11  C9     0.00   0.0  0
 EQE  CONST_19  H28  N20  C18  C14    0.00   0.0  0
 EQE  Var_01    C62  C61  C28  O27   87.16  30.0  2
 EQE  Var_02    C61  C28  O27  C25  175.18  30.0  3
 EQE  Var_03    O26  C25  O27  C28    2.24  30.0  1
 EQE  Var_04    H6   C7   C5   C4    61.67  30.0  3
 EQE  Var_05    H3   C6   C5   C4    55.35  30.0  3
 EQE  Var_06    H25  C16  C15  C17  -60.44  30.0  3
 EQE  Var_07    H29  C23  C22  C21   64.67  30.0  3
 EQE  Var_08    H15  C24  C22  C21   60.20  30.0  3
 EQE  Var_09    H10  C17  C15  C14  -63.12  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
 EQE  chir_01  C4   C9   C5   C1   positiv
 EQE  chir_02  C21  N20  C22  C25  negativ
 EQE  chir_03  C9   O10  C11  C4   negativ
 EQE  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
 EQE  plan-1  C61  0.020
 EQE  plan-1  C62  0.020
 EQE  plan-1  C63  0.020
 EQE  plan-1  C64  0.020
 EQE  plan-1  C65  0.020
 EQE  plan-1  C66  0.020
 EQE  plan-1  H32  0.020
 EQE  plan-1  H33  0.020
 EQE  plan-1  H34  0.020
 EQE  plan-1  H35  0.020
 EQE  plan-1  H36  0.020
 EQE  plan-1  C28  0.020
 EQE  plan-2  C21  0.020
 EQE  plan-2  C25  0.020
 EQE  plan-2  O26  0.020
 EQE  plan-2  O27  0.020
 EQE  plan-3  C9   0.020
 EQE  plan-3  C11  0.020
 EQE  plan-3  O12  0.020
 EQE  plan-3  N13  0.020
 EQE  plan-3  C14  0.020
 EQE  plan-3  H23  0.020
 EQE  plan-4  C21  0.020
 EQE  plan-4  C14  0.020
 EQE  plan-4  C18  0.020
 EQE  plan-4  O19  0.020
 EQE  plan-4  N20  0.020
 EQE  plan-4  H28  0.020
 EQE  plan-5  C4   0.020
 EQE  plan-5  C1   0.020
 EQE  plan-5  O3   0.020
 EQE  plan-5  OXT  0.020

