# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 09:38:29 2020
#   Inital geometry file: a 168 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC(c2ccccc2)c3ccccc3
#
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
 389  389  'None                     '  ligand  70  34  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_389
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
 389  N1    N  NH2   0  -0.782  22.8366  49.3139  -7.1023
 389  C2    C  CH1   0  -0.234  23.1255  48.7934  -5.7797
 389  C3    C  CH3   0  -0.664  22.8737  49.7823  -4.6351
 389  C4    C  C     0   0.562  22.2809  47.5480  -5.5417
 389  O5    O  O     0  -0.494  21.1608  47.4305  -6.0153
 389  N6    N  NH1   0  -0.630  22.8523  46.6343  -4.7374
 389  C7    C  CH1   0  -0.220  22.1836  45.4602  -4.2381
 389  C8    C  CH1   0  -0.228  22.7344  44.1609  -4.8711
 389  C9    C  CH3   0  -0.656  22.5121  44.1727  -6.3791
 389  C10   C  CH3   0  -0.672  24.2021  43.9098  -4.5391
 389  C11   C  C     0   0.590  22.3273  45.4279  -2.7202
 389  O12   O  O     0  -0.495  23.2844  45.9560  -2.1666
 389  N13   N  NT    0  -0.468  21.3896  44.7716  -2.0242
 389  C14   C  CH1   0  -0.206  21.5558  44.6020  -0.5942
 389  C15   C  CH2   0  -0.479  20.2691  43.8797  -0.1642
 389  C16   C  CH2   0  -0.463  19.8133  43.1572  -1.4268
 389  C17   C  CH2   0  -0.284  20.1807  44.1322  -2.5351
 389  C18   C  C     0   0.579  22.7943  43.7592  -0.3046
 389  O19   O  O     0  -0.485  23.1431  42.8445  -1.0333
 389  C20   C  CH2   0  -0.235  24.6089  43.3891   1.2932
 389  N21   N  NH1   0  -0.645  23.4145  44.0674   0.8426
 389  C22   C  CH1   0  -0.467  24.9860  43.8416   2.7037
 389  C23   C  CR6   0   0.190  26.2117  43.0883   3.1772
 389  C24   C  CR16  0  -0.303  27.4590  43.2962   2.5911
 389  C25   C  CR16  0  -0.237  28.5707  42.5866   3.0212
 389  C26   C  CR16  0  -0.271  28.4538  41.6593   4.0498
 389  C27   C  CR16  0  -0.239  27.2172  41.4475   4.6421
 389  C28   C  CR16  0  -0.329  26.1051  42.1572   4.2057
 389  C29   C  CR6   0   0.132  25.1735  45.3396   2.8390
 389  C30   C  CR16  0  -0.313  25.6601  46.1328   1.8026
 389  C31   C  CR16  0  -0.239  25.8481  47.4979   1.9815
 389  C32   C  CR16  0  -0.269  25.5485  48.0927   3.1988
 389  C33   C  CR16  0  -0.241  25.0566  47.3122   4.2374
 389  C34   C  CR16  0  -0.292  24.8707  45.9497   4.0550
 389  HN1   H  HNH2  0   0.340  21.8756  49.6326  -7.1350
 389  HN1A  H  HNH2  0   0.350  23.4070  50.1350  -7.2617
 389  H2    H  HCH1  0   0.252  24.1820  48.5093  -5.7590
 389  H3    H  HCH3  0   0.228  23.1471  49.3676  -3.6637
 389  H3A   H  HCH3  0   0.241  23.4653  50.6855  -4.7894
 389  H3B   H  HCH3  0   0.229  21.8214  50.0700  -4.5968
 389  HN6   H  HNH1  0   0.396  23.7592  46.8413  -4.3493
 389  H7    H  HCH1  0   0.283  21.1304  45.5503  -4.5115
 389  H8    H  HCH1  0   0.238  22.1565  43.3298  -4.4547
 389  H9    H  HCH3  0   0.223  23.1268  44.9333  -6.8633
 389  H9A   H  HCH3  0   0.234  22.7855  43.2073  -6.8073
 389  H9B   H  HCH3  0   0.229  21.4699  44.3693  -6.6345
 389  H10   H  HCH3  0   0.217  24.8387  44.7313  -4.8746
 389  H10A  H  HCH3  0   0.243  24.3659  43.7605  -3.4727
 389  H10B  H  HCH3  0   0.234  24.5458  43.0104  -5.0514
 389  H14   H  HCH1  0   0.282  21.6428  45.5708  -0.0954
 389  H15   H  HCH2  0   0.265  20.4269  43.2115   0.6819
 389  H15A  H  HCH2  0   0.259  19.5288  44.6218   0.1383
 389  H16   H  HCH2  0   0.246  20.3588  42.2218  -1.5552
 389  H16A  H  HCH2  0   0.256  18.7490  42.9272  -1.4214
 389  H17   H  HCH2  0   0.250  19.3908  44.8736  -2.6866
 389  H17A  H  HCH2  0   0.259  20.3577  43.6289  -3.4834
 389  H20   H  HCH2  0   0.265  24.4345  42.3118   1.3112
 389  H20A  H  HCH2  0   0.239  25.4339  43.5590   0.5932
 389  HN21  H  HNH1  0   0.403  23.1322  44.9046   1.3279
 389  H22   H  HCH1  0   0.279  24.1579  43.5579   3.3613
 389  H24   H  HCR6  0   0.252  27.5720  44.0219   1.7945
 389  H25   H  HCR6  0   0.256  29.5315  42.7592   2.5534
 389  H26   H  HCR6  0   0.256  29.3214  41.1060   4.3856
 389  H27   H  HCR6  0   0.256  27.1159  40.7296   5.4458
 389  H28   H  HCR6  0   0.251  25.1421  41.9839   4.6720
 389  H30   H  HCR6  0   0.254  25.8935  45.6975   0.8386
 389  H31   H  HCR6  0   0.257  26.2248  48.0965   1.1620
 389  H32   H  HCR6  0   0.256  25.6913  49.1566   3.3362
 389  H33   H  HCR6  0   0.257  24.8112  47.7649   5.1896
 389  H34   H  HCR6  0   0.252  24.4818  45.3508   4.8707

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
 389  N1   C2    single    1.450  0.020  1.450
 389  C2   C3    single    1.533  0.020  1.533
 389  C2   C4    single    1.524  0.020  1.524
 389  C4   O5    double    1.222  0.020  1.222
 389  C4   N6    single    1.345  0.020  1.345
 389  N6   C7    single    1.440  0.020  1.440
 389  C7   C8    single    1.547  0.020  1.547
 389  C7   C11   single    1.525  0.020  1.525
 389  C8   C9    single    1.524  0.020  1.524
 389  C8   C10   single    1.526  0.020  1.526
 389  C11  O12   double    1.225  0.020  1.225
 389  C11  N13   single    1.340  0.020  1.340
 389  N13  C14   single    1.450  0.020  1.450
 389  N13  C17   single    1.460  0.020  1.460
 389  C14  C15   single    1.537  0.020  1.537
 389  C14  C18   single    1.526  0.020  1.526
 389  C15  C16   single    1.524  0.020  1.524
 389  C16  C17   single    1.521  0.020  1.521
 389  C18  O19   double    1.220  0.020  1.220
 389  C18  N21   single    1.340  0.020  1.340
 389  C20  N21   single    1.446  0.020  1.446
 389  C20  C22   single    1.529  0.020  1.529
 389  C22  C23   single    1.515  0.020  1.515
 389  C22  C29   single    1.516  0.020  1.516
 389  C23  C24   aromatic  1.394  0.020  1.394
 389  C23  C28   aromatic  1.391  0.020  1.391
 389  C24  C25   aromatic  1.387  0.020  1.387
 389  C25  C26   aromatic  1.390  0.020  1.390
 389  C26  C27   aromatic  1.387  0.020  1.387
 389  C27  C28   aromatic  1.390  0.020  1.390
 389  C29  C30   aromatic  1.393  0.020  1.393
 389  C29  C34   aromatic  1.394  0.020  1.394
 389  C30  C31   aromatic  1.390  0.020  1.390
 389  C31  C32   aromatic  1.388  0.020  1.388
 389  C32  C33   aromatic  1.389  0.020  1.389
 389  C33  C34   aromatic  1.387  0.020  1.387
 389  N1   HN1   single    0.890  0.020  1.040
 389  N1   HN1A  single    0.890  0.020  1.040
 389  C2   H2    single    0.970  0.020  1.090
 389  C3   H3    single    0.970  0.020  1.090
 389  C3   H3A   single    0.970  0.020  1.090
 389  C3   H3B   single    0.970  0.020  1.090
 389  N6   HN6   single    0.860  0.020  1.020
 389  C7   H7    single    0.970  0.020  1.090
 389  C8   H8    single    0.970  0.020  1.090
 389  C9   H9    single    0.970  0.020  1.090
 389  C9   H9A   single    0.970  0.020  1.090
 389  C9   H9B   single    0.970  0.020  1.090
 389  C10  H10   single    0.970  0.020  1.090
 389  C10  H10A  single    0.970  0.020  1.090
 389  C10  H10B  single    0.970  0.020  1.090
 389  C14  H14   single    0.970  0.020  1.090
 389  C15  H15   single    0.970  0.020  1.090
 389  C15  H15A  single    0.970  0.020  1.090
 389  C16  H16   single    0.970  0.020  1.090
 389  C16  H16A  single    0.970  0.020  1.090
 389  C17  H17   single    0.970  0.020  1.090
 389  C17  H17A  single    0.970  0.020  1.090
 389  C20  H20   single    0.970  0.020  1.090
 389  C20  H20A  single    0.970  0.020  1.090
 389  N21  HN21  single    0.860  0.020  1.020
 389  C22  H22   single    0.970  0.020  1.090
 389  C24  H24   single    0.930  0.020  1.080
 389  C25  H25   single    0.930  0.020  1.080
 389  C26  H26   single    0.930  0.020  1.080
 389  C27  H27   single    0.930  0.020  1.080
 389  C28  H28   single    0.930  0.020  1.080
 389  C30  H30   single    0.930  0.020  1.080
 389  C31  H31   single    0.930  0.020  1.080
 389  C32  H32   single    0.930  0.020  1.080
 389  C33  H33   single    0.930  0.020  1.080
 389  C34  H34   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
 389  HN1A  N1   HN1   105.92  3.000
 389  HN1A  N1   C2    108.80  3.000
 389  HN1   N1   C2    109.35  3.000
 389  H2    C2   C4    108.67  3.000
 389  H2    C2   C3    108.18  3.000
 389  C4    C2   C3    108.63  3.000
 389  H2    C2   N1    107.62  3.000
 389  C4    C2   N1    108.99  3.000
 389  C3    C2   N1    114.61  3.000
 389  H3B   C3   H3A   108.04  3.000
 389  H3B   C3   H3    108.09  3.000
 389  H3A   C3   H3    107.74  3.000
 389  H3B   C3   C2    110.76  3.000
 389  H3A   C3   C2    109.84  3.000
 389  H3    C3   C2    112.23  3.000
 389  N6    C4   O5    123.78  3.000
 389  N6    C4   C2    114.41  3.000
 389  O5    C4   C2    121.76  3.000
 389  HN6   N6   C7    116.85  3.000
 389  HN6   N6   C4    118.23  3.000
 389  C7    N6   C4    124.33  3.000
 389  H7    C7   C11   109.98  3.000
 389  H7    C7   C8    108.08  3.000
 389  C11   C7   C8    110.86  3.000
 389  H7    C7   N6    107.08  3.000
 389  C11   C7   N6    108.57  3.000
 389  C8    C7   N6    112.18  3.000
 389  H8    C8   C10   107.47  3.000
 389  H8    C8   C9    107.77  3.000
 389  C10   C8   C9    110.91  3.000
 389  H8    C8   C7    107.11  3.000
 389  C10   C8   C7    113.07  3.000
 389  C9    C8   C7    110.27  3.000
 389  H9B   C9   H9A   107.88  3.000
 389  H9B   C9   H9    107.98  3.000
 389  H9A   C9   H9    107.55  3.000
 389  H9B   C9   C8    111.86  3.000
 389  H9A   C9   C8    110.17  3.000
 389  H9    C9   C8    111.23  3.000
 389  H10B  C10  H10A  107.42  3.000
 389  H10B  C10  H10   107.00  3.000
 389  H10A  C10  H10   108.44  3.000
 389  H10B  C10  C8    109.68  3.000
 389  H10A  C10  C8    112.35  3.000
 389  H10   C10  C8    111.72  3.000
 389  N13   C11  O12   121.55  3.000
 389  N13   C11  C7    117.49  3.000
 389  O12   C11  C7    120.94  3.000
 389  C17   N13  C14   112.89  3.000
 389  C17   N13  C11   127.76  3.000
 389  C14   N13  C11   119.32  3.000
 389  H14   C14  C18   109.77  3.000
 389  H14   C14  C15   110.82  3.000
 389  C18   C14  C15   111.52  3.000
 389  H14   C14  N13   110.83  3.000
 389  C18   C14  N13   110.18  3.000
 389  C15   C14  N13   103.59  3.000
 389  H15A  C15  H15   107.46  3.000
 389  H15A  C15  C16   110.44  3.000
 389  H15   C15  C16   113.32  3.000
 389  H15A  C15  C14   109.02  3.000
 389  H15   C15  C14   112.59  3.000
 389  C16   C15  C14   103.96  3.000
 389  H16A  C16  H16   107.96  3.000
 389  H16A  C16  C17   112.02  3.000
 389  H16   C16  C17   110.07  3.000
 389  H16A  C16  C15   112.84  3.000
 389  H16   C16  C15   110.77  3.000
 389  C17   C16  C15   103.15  3.000
 389  H17A  C17  H17   108.08  3.000
 389  H17A  C17  C16   112.20  3.000
 389  H17   C17  C16   111.16  3.000
 389  H17A  C17  N13   111.89  3.000
 389  H17   C17  N13   110.46  3.000
 389  C16   C17  N13   103.04  3.000
 389  N21   C18  O19   123.45  3.000
 389  N21   C18  C14   114.28  3.000
 389  O19   C18  C14   122.19  3.000
 389  H20A  C20  H20   106.50  3.000
 389  H20A  C20  C22   110.98  3.000
 389  H20   C20  C22   108.44  3.000
 389  H20A  C20  N21   110.51  3.000
 389  H20   C20  N21   109.65  3.000
 389  C22   C20  N21   110.64  3.000
 389  HN21  N21  C20   118.10  3.000
 389  HN21  N21  C18   118.26  3.000
 389  C20   N21  C18   122.77  3.000
 389  H22   C22  C29   107.22  3.000
 389  H22   C22  C23   107.18  3.000
 389  C29   C22  C23   111.32  3.000
 389  H22   C22  C20   106.91  3.000
 389  C29   C22  C20   113.92  3.000
 389  C23   C22  C20   109.93  3.000
 389  C28   C23  C24   118.63  3.000
 389  C28   C23  C22   120.12  3.000
 389  C24   C23  C22   121.24  3.000
 389  H24   C24  C25   119.14  3.000
 389  H24   C24  C23   120.16  3.000
 389  C25   C24  C23   120.70  3.000
 389  H25   C25  C26   120.06  3.000
 389  H25   C25  C24   119.72  3.000
 389  C26   C25  C24   120.22  3.000
 389  H26   C26  C27   120.26  3.000
 389  H26   C26  C25   120.22  3.000
 389  C27   C26  C25   119.52  3.000
 389  H27   C27  C28   119.80  3.000
 389  H27   C27  C26   120.11  3.000
 389  C28   C27  C26   120.09  3.000
 389  H28   C28  C27   119.62  3.000
 389  H28   C28  C23   119.54  3.000
 389  C27   C28  C23   120.83  3.000
 389  C34   C29  C30   118.41  3.000
 389  C34   C29  C22   118.92  3.000
 389  C30   C29  C22   122.66  3.000
 389  H30   C30  C31   118.70  3.000
 389  H30   C30  C29   120.57  3.000
 389  C31   C30  C29   120.73  3.000
 389  H31   C31  C32   120.15  3.000
 389  H31   C31  C30   119.53  3.000
 389  C32   C31  C30   120.32  3.000
 389  H32   C32  C33   120.27  3.000
 389  H32   C32  C31   120.29  3.000
 389  C33   C32  C31   119.44  3.000
 389  H33   C33  C34   119.74  3.000
 389  H33   C33  C32   120.19  3.000
 389  C34   C33  C32   120.06  3.000
 389  H34   C34  C33   119.45  3.000
 389  H34   C34  C29   119.51  3.000
 389  C33   C34  C29   121.03  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
 389  CONST_01  C26   C25  C24  C23     0.00   0.0  0
 389  CONST_02  C26   C27  C28  C23     0.00   0.0  0
 389  CONST_03  C27   C28  C23  C24     0.00   0.0  0
 389  CONST_04  C27   C26  C25  C24     0.00   0.0  0
 389  CONST_05  C28   C23  C24  C25     0.00   0.0  0
 389  CONST_06  C28   C27  C26  C25     0.00   0.0  0
 389  CONST_07  C32   C31  C30  C29     0.00   0.0  0
 389  CONST_08  C32   C33  C34  C29     0.00   0.0  0
 389  CONST_09  C33   C34  C29  C30     0.00   0.0  0
 389  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 389  CONST_11  C34   C29  C30  C31     0.00   0.0  0
 389  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 389  CONST_13  C25   C24  C23  C22   180.00   0.0  0
 389  CONST_14  C27   C28  C23  C22   180.00   0.0  0
 389  CONST_15  C31   C30  C29  C22   180.00   0.0  0
 389  CONST_16  C33   C34  C29  C22   180.00   0.0  0
 389  CONST_17  H25   C25  C24  C23   180.00   0.0  0
 389  CONST_18  H27   C27  C28  C23   180.00   0.0  0
 389  CONST_19  H28   C28  C23  C24   180.00   0.0  0
 389  CONST_20  H26   C26  C25  C24   180.00   0.0  0
 389  CONST_21  H24   C24  C25  C26   180.00   0.0  0
 389  CONST_22  H31   C31  C30  C29   180.00   0.0  0
 389  CONST_23  H33   C33  C34  C29   180.00   0.0  0
 389  CONST_24  H34   C34  C29  C30   180.00   0.0  0
 389  CONST_25  H32   C32  C31  C30   180.00   0.0  0
 389  CONST_26  H30   C30  C31  C32   180.00   0.0  0
 389  CONST_27  C14   N13  C11  C7    180.00   0.0  0
 389  CONST_28  C17   N13  C11  C7      0.00   0.0  0
 389  CONST_29  C14   N13  C11  O12     0.00   0.0  0
 389  CONST_30  C17   N13  C11  O12   180.00   0.0  0
 389  CONST_31  C20   N21  C18  C14   180.00   0.0  0
 389  CONST_32  HN21  N21  C18  C14     0.00   0.0  0
 389  CONST_33  C7    N6   C4   C2    180.00   0.0  0
 389  CONST_34  C7    N6   C4   O5      0.00   0.0  0
 389  CONST_35  C20   N21  C18  O19     0.00   0.0  0
 389  CONST_36  HN6   N6   C4   C2      0.00   0.0  0
 389  Var_01    C15   C16  C17  N13    32.92  30.0  1
 389  Var_02    C16   C17  N13  C14   -17.94  30.0  1
 389  Var_03    C17   C16  C15  C14   -36.25  30.0  1
 389  Var_04    C30   C29  C22  C23    92.70  30.0  2
 389  Var_05    C29   C22  C23  C24   -59.10  30.0  2
 389  Var_06    C23   C22  C20  N21   178.14  30.0  3
 389  Var_07    C22   C20  N21  C18  -173.27  30.0  2
 389  Var_08    H9    C9   C8   C7     67.91  30.0  3
 389  Var_09    H10   C10  C8   C7    -58.73  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
 389  chir_01  C2   N1   C3   C4   negativ
 389  chir_02  C7   N6   C8   C11  negativ
 389  chir_03  C14  N13  C18  C15  positiv

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
 389  plan-1  C22   0.020
 389  plan-1  C23   0.020
 389  plan-1  C24   0.020
 389  plan-1  C25   0.020
 389  plan-1  C26   0.020
 389  plan-1  C27   0.020
 389  plan-1  C28   0.020
 389  plan-1  H24   0.020
 389  plan-1  H25   0.020
 389  plan-1  H26   0.020
 389  plan-1  H27   0.020
 389  plan-1  H28   0.020
 389  plan-2  C22   0.020
 389  plan-2  C29   0.020
 389  plan-2  C30   0.020
 389  plan-2  C31   0.020
 389  plan-2  C32   0.020
 389  plan-2  C33   0.020
 389  plan-2  C34   0.020
 389  plan-2  H30   0.020
 389  plan-2  H31   0.020
 389  plan-2  H32   0.020
 389  plan-2  H33   0.020
 389  plan-2  H34   0.020
 389  plan-3  C7    0.020
 389  plan-3  C11   0.020
 389  plan-3  O12   0.020
 389  plan-3  N13   0.020
 389  plan-3  C14   0.020
 389  plan-3  C17   0.020
 389  plan-4  C14   0.020
 389  plan-4  C18   0.020
 389  plan-4  O19   0.020
 389  plan-4  C20   0.020
 389  plan-4  N21   0.020
 389  plan-4  HN21  0.020
 389  plan-5  C2    0.020
 389  plan-5  C4    0.020
 389  plan-5  O5    0.020
 389  plan-5  N6    0.020
 389  plan-5  C7    0.020
 389  plan-5  HN6   0.020

