# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 01:33:20 2021
#   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  69  33  .  2021-08-08  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.344  62.3818  -136.0400  43.0690
 EQE  C5   C  CH1   0  -0.263  63.6224  -135.1973  43.4233
 EQE  C6   C  CH3   0  -0.662  63.4116  -134.4425  44.7341
 EQE  C7   C  CH3   0  -0.665  63.9446  -134.2058  42.3082
 EQE  C15  C  CH1   0  -0.264  61.0311  -141.4440  41.4171
 EQE  C17  C  CH3   0  -0.652  61.5512  -141.4278  39.9834
 EQE  C21  C  CH1   0  -0.162  58.2834  -139.3890  44.7921
 EQE  C22  C  CH1   0  -0.299  56.9861  -138.5565  44.7402
 EQE  C24  C  CH3   0  -0.652  57.2661  -137.1703  44.1655
 EQE  C28  C  CH2   0  -0.253  57.6335  -141.7632  47.5479
 EQE  C1   C  C     0   0.537  61.9723  -136.9427  44.2121
 EQE  O3   O  O     0  -0.428  60.9275  -136.8511  44.8080
 EQE  C9   C  CH1   0  -0.072  62.5558  -136.8376  41.7505
 EQE  O10  O  OH1   0  -0.660  63.7365  -137.5860  41.6916
 EQE  C11  C  C     0   0.504  61.3548  -137.7608  41.5810
 EQE  O12  O  O     0  -0.477  60.2465  -137.2949  41.3662
 EQE  N13  N  NH1   0  -0.621  61.6042  -139.0697  41.7328
 EQE  C14  C  CH1   0  -0.176  60.5511  -140.0551  41.8395
 EQE  C18  C  C     0   0.582  60.0686  -140.0442  43.2904
 EQE  O19  O  O     0  -0.493  60.7911  -140.4017  44.2091
 EQE  N20  N  NH1   0  -0.631  58.8278  -139.5811  43.4770
 EQE  C25  C  C     0   0.607  58.0422  -140.7337  45.4588
 EQE  O26  O  O     0  -0.438  57.9344  -141.7843  44.8828
 EQE  O27  O  O2    0  -0.453  57.9325  -140.5905  46.7714
 EQE  C61  C  CR6   0   0.079  57.4587  -141.3223  48.9681
 EQE  C62  C  CR16  0  -0.299  58.4342  -141.5925  49.9211
 EQE  C63  C  CR16  0  -0.241  58.2690  -141.1775  51.2370
 EQE  C64  C  CR16  0  -0.261  57.1268  -140.4816  51.6066
 EQE  C65  C  CR16  0  -0.242  56.1477  -140.2058  50.6587
 EQE  C66  C  CR16  0  -0.282  56.3133  -140.6252  49.3476
 EQE  H1   H  HCH1  0   0.277  61.5448  -135.3542  42.9120
 EQE  H2   H  HCH1  0   0.240  64.4792  -135.8650  43.5559
 EQE  H3   H  HCH3  0   0.236  63.2951  -135.1079  45.5905
 EQE  H4   H  HCH3  0   0.240  64.2702  -133.8025  44.9410
 EQE  H5   H  HCH3  0   0.225  62.5273  -133.8040  44.6810
 EQE  H6   H  HCH3  0   0.244  64.8170  -133.6098  42.5770
 EQE  H7   H  HCH3  0   0.231  64.1711  -134.6846  41.3543
 EQE  H8   H  HCH3  0   0.228  63.1112  -133.5188  42.1440
 EQE  H9   H  HCH1  0   0.236  61.8473  -141.7405  42.0856
 EQE  H10  H  HCH3  0   0.232  62.3885  -140.7426  39.8519
 EQE  H11  H  HCH3  0   0.235  61.8898  -142.4227  39.6923
 EQE  H12  H  HCH3  0   0.220  60.7632  -141.1284  39.2880
 EQE  H13  H  HCH1  0   0.291  59.0045  -138.8346  45.4011
 EQE  H14  H  HCH1  0   0.260  56.6727  -138.4226  45.7789
 EQE  H15  H  HCH3  0   0.241  58.0763  -136.6750  44.7002
 EQE  H16  H  HCH3  0   0.220  57.5455  -137.2064  43.1112
 EQE  H17  H  HCH3  0   0.237  56.3749  -136.5475  44.2446
 EQE  H18  H  HCH2  0   0.255  56.7222  -142.2307  47.1691
 EQE  H19  H  HCH2  0   0.258  58.4484  -142.4836  47.4563
 EQE  H21  H  HCH1  0   0.274  62.5003  -136.1153  40.9281
 EQE  H22  H  HOH1  0   0.470  64.4820  -136.9987  41.5347
 EQE  H23  H  HNH1  0   0.408  62.5410  -139.3488  41.9822
 EQE  H24  H  HCH1  0   0.266  59.7403  -139.7525  41.1710
 EQE  H25  H  HCH3  0   0.242  59.5137  -142.5163  42.5794
 EQE  H26  H  HCH3  0   0.221  59.0630  -142.1985  40.9041
 EQE  H27  H  HCH3  0   0.238  60.2420  -143.4514  41.2806
 EQE  H28  H  HNH1  0   0.403  58.3127  -139.2495  42.6784
 EQE  H29  H  HCH3  0   0.238  55.5678  -140.1979  44.4535
 EQE  H30  H  HCH3  0   0.244  54.9693  -138.6162  43.9802
 EQE  H31  H  HCH3  0   0.222  56.1083  -139.4595  42.9483
 EQE  H32  H  HCR6  0   0.256  59.3279  -142.1348  49.6357
 EQE  H33  H  HCR6  0   0.259  59.0324  -141.3982  51.9717
 EQE  H34  H  HCR6  0   0.260  56.9962  -140.1575  52.6309
 EQE  H35  H  HCR6  0   0.259  55.2534  -139.6672  50.9441
 EQE  H36  H  HCR6  0   0.254  55.5433  -140.4150  48.6144
 EQE  OXT  O  OH1   0  -0.582  62.8859  -137.8636  44.4947
 EQE  H20  H  HOH1  0   0.475  62.5449  -138.4559  45.1820
 EQE  C16  C  CH3   0  -0.668  59.8974  -142.4557  41.5603
 EQE  C23  C  CH3   0  -0.661  55.8538  -139.2535  43.9901

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    1.527  0.020  1.527
 EQE  O12  C11  double    1.221  0.020  1.221
 EQE  C17  C15  single    1.525  0.020  1.525
 EQE  C9   C11  single    1.524  0.020  1.524
 EQE  C9   O10  single    1.399  0.020  1.399
 EQE  C9   C4   single    1.551  0.020  1.551
 EQE  C11  N13  single    1.341  0.020  1.341
 EQE  C5   C4   single    1.541  0.020  1.541
 EQE  C5   C6   single    1.527  0.020  1.527
 EQE  C4   C1   single    1.513  0.020  1.513
 EQE  C15  C16  single    1.526  0.020  1.526
 EQE  C15  C14  single    1.529  0.020  1.529
 EQE  N13  C14  single    1.446  0.020  1.446
 EQE  C14  C18  single    1.529  0.020  1.529
 EQE  C1   O3   double    1.206  0.020  1.206
 EQE  C18  N20  single    1.337  0.020  1.337
 EQE  C18  O19  double    1.222  0.020  1.222
 EQE  N20  C21  single    1.436  0.020  1.436
 EQE  C23  C22  single    1.527  0.020  1.527
 EQE  O26  C25  double    1.203  0.020  1.203
 EQE  C24  C22  single    1.527  0.020  1.527
 EQE  C21  C22  single    1.542  0.020  1.542
 EQE  C21  C25  single    1.520  0.020  1.520
 EQE  C25  O27  single    1.325  0.020  1.325
 EQE  O27  C28  single    1.438  0.020  1.438
 EQE  C28  C61  single    1.497  0.020  1.497
 EQE  C61  C62  aromatic  1.390  0.020  1.390
 EQE  C61  C66  aromatic  1.394  0.020  1.394
 EQE  C62  C63  aromatic  1.390  0.020  1.390
 EQE  C66  C65  aromatic  1.386  0.020  1.386
 EQE  C63  C64  aromatic  1.388  0.020  1.388
 EQE  C65  C64  aromatic  1.390  0.020  1.390
 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  single    1.328  0.020  1.328
 EQE  OXT  H20  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
 EQE  H1   C4   C9   106.64  3.000
 EQE  H1   C4   C1   105.99  3.000
 EQE  C9   C4   C1   111.46  3.000
 EQE  H1   C4   C5   107.83  3.000
 EQE  C1   C4   C5   111.74  3.000
 EQE  C9   C4   C5   112.73  3.000
 EQE  H2   C5   C7   108.64  3.000
 EQE  H2   C5   C6   107.80  3.000
 EQE  C7   C5   C6   109.58  3.000
 EQE  H2   C5   C4   108.94  3.000
 EQE  C6   C5   C4   110.88  3.000
 EQE  C7   C5   C4   110.92  3.000
 EQE  H5   C6   H4   107.68  3.000
 EQE  H5   C6   H3   107.96  3.000
 EQE  H4   C6   H3   107.04  3.000
 EQE  H5   C6   C5   111.05  3.000
 EQE  H4   C6   C5   110.13  3.000
 EQE  H3   C6   C5   112.78  3.000
 EQE  H8   C7   H7   107.63  3.000
 EQE  H8   C7   H6   107.68  3.000
 EQE  H7   C7   H6   106.82  3.000
 EQE  H8   C7   C5   110.93  3.000
 EQE  H7   C7   C5   113.42  3.000
 EQE  H6   C7   C5   110.11  3.000
 EQE  H9   C15  C16  108.46  3.000
 EQE  H9   C15  C14  108.13  3.000
 EQE  C16  C15  C14  110.06  3.000
 EQE  H9   C15  C17  108.80  3.000
 EQE  C14  C15  C17  110.92  3.000
 EQE  C16  C15  C17  110.39  3.000
 EQE  H12  C17  H11  107.70  3.000
 EQE  H12  C17  H10  107.76  3.000
 EQE  H11  C17  H10  107.63  3.000
 EQE  H12  C17  C15  110.81  3.000
 EQE  H11  C17  C15  110.31  3.000
 EQE  H10  C17  C15  112.46  3.000
 EQE  H13  C21  C25  107.97  3.000
 EQE  H13  C21  N20  109.11  3.000
 EQE  C25  C21  N20  110.08  3.000
 EQE  H13  C21  C22  107.43  3.000
 EQE  C25  C21  C22  111.02  3.000
 EQE  N20  C21  C22  111.12  3.000
 EQE  H14  C22  C23  108.07  3.000
 EQE  H14  C22  C24  107.40  3.000
 EQE  C23  C22  C24  111.45  3.000
 EQE  H14  C22  C21  105.98  3.000
 EQE  C24  C22  C21  110.40  3.000
 EQE  C23  C22  C21  113.20  3.000
 EQE  H17  C24  H16  107.36  3.000
 EQE  H17  C24  H15  108.21  3.000
 EQE  H16  C24  H15  107.38  3.000
 EQE  H17  C24  C22  109.97  3.000
 EQE  H16  C24  C22  112.37  3.000
 EQE  H15  C24  C22  111.37  3.000
 EQE  H19  C28  H18  108.14  3.000
 EQE  H19  C28  C61  111.17  3.000
 EQE  H18  C28  C61  110.96  3.000
 EQE  H19  C28  O27  109.74  3.000
 EQE  H18  C28  O27  109.59  3.000
 EQE  C61  C28  O27  107.24  3.000
 EQE  OXT  C1   O3   122.93  3.000
 EQE  OXT  C1   C4   112.86  3.000
 EQE  O3   C1   C4   124.22  3.000
 EQE  H21  C9   C11  106.01  3.000
 EQE  H21  C9   O10  111.33  3.000
 EQE  C11  C9   O10  109.65  3.000
 EQE  H21  C9   C4   107.06  3.000
 EQE  O10  C9   C4   113.93  3.000
 EQE  C11  C9   C4   108.52  3.000
 EQE  H22  O10  C9   109.53  3.000
 EQE  N13  C11  O12  124.13  3.000
 EQE  N13  C11  C9   115.60  3.000
 EQE  O12  C11  C9   120.23  3.000
 EQE  H23  N13  C14  118.00  3.000
 EQE  H23  N13  C11  118.08  3.000
 EQE  C14  N13  C11  122.54  3.000
 EQE  H24  C14  C18  110.13  3.000
 EQE  H24  C14  N13  107.84  3.000
 EQE  C18  C14  N13  107.15  3.000
 EQE  H24  C14  C15  108.38  3.000
 EQE  C18  C14  C15  111.57  3.000
 EQE  N13  C14  C15  111.71  3.000
 EQE  N20  C18  O19  123.01  3.000
 EQE  O19  C18  C14  121.64  3.000
 EQE  N20  C18  C14  115.31  3.000
 EQE  H28  N20  C18  118.57  3.000
 EQE  H28  N20  C21  119.23  3.000
 EQE  C18  N20  C21  121.72  3.000
 EQE  O27  C25  O26  124.15  3.000
 EQE  O27  C25  C21  110.61  3.000
 EQE  O26  C25  C21  125.22  3.000
 EQE  C25  O27  C28  117.65  3.000
 EQE  C66  C61  C62  119.16  3.000
 EQE  C66  C61  C28  120.10  3.000
 EQE  C62  C61  C28  120.73  3.000
 EQE  H32  C62  C63  119.79  3.000
 EQE  H32  C62  C61  119.69  3.000
 EQE  C63  C62  C61  120.51  3.000
 EQE  H33  C63  C64  120.14  3.000
 EQE  H33  C63  C62  119.88  3.000
 EQE  C64  C63  C62  119.99  3.000
 EQE  H34  C64  C65  120.05  3.000
 EQE  H34  C64  C63  120.11  3.000
 EQE  C65  C64  C63  119.84  3.000
 EQE  H35  C65  C66  119.91  3.000
 EQE  H35  C65  C64  120.06  3.000
 EQE  C66  C65  C64  120.03  3.000
 EQE  H36  C66  C65  119.74  3.000
 EQE  H36  C66  C61  119.79  3.000
 EQE  C65  C66  C61  120.47  3.000
 EQE  H20  OXT  C1   109.43  3.000
 EQE  H27  C16  H26  107.61  3.000
 EQE  H27  C16  H25  107.47  3.000
 EQE  H26  C16  H25  107.79  3.000
 EQE  H27  C16  C15  110.28  3.000
 EQE  H26  C16  C15  110.80  3.000
 EQE  H25  C16  C15  112.69  3.000
 EQE  H31  C23  H30  106.90  3.000
 EQE  H31  C23  H29  107.65  3.000
 EQE  H30  C23  H29  107.30  3.000
 EQE  H31  C23  C22  112.46  3.000
 EQE  H30  C23  C22  109.83  3.000
 EQE  H29  C23  C22  112.41  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  CONST_20  H20  OXT  C1   C4    180.00   0.0  0
 EQE  Var_01    C62  C61  C28  O27  -106.37  30.0  2
 EQE  Var_02    C61  C28  O27  C25  -175.71  30.0  3
 EQE  Var_03    O26  C25  O27  C28    -1.58  30.0  2
 EQE  Var_04    H6   C7   C5   C4    179.39  30.0  3
 EQE  Var_05    H3   C6   C5   C4     64.05  30.0  3
 EQE  Var_06    H25  C16  C15  C17   178.55  30.0  3
 EQE  Var_07    H29  C23  C22  C21    61.04  30.0  3
 EQE  Var_08    H15  C24  C22  C21   -53.15  30.0  3
 EQE  Var_09    H10  C17  C15  C14    59.90  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  C28  0.020
 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-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
 EQE  plan-5  H20  0.020

