# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 05:42:13 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-methyl-L-alanyl-3-methyl-L-valyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)C(C)(C)C
#
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
 998  998  N-methyl-L-alanyl-3-methyl-L-valyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide  ligand  70  32  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_998
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
 998  C1    C  CR66  0   0.070  -3.9079   1.1778   0.0610
 998  C2    C  CR16  0  -0.130  -3.9678  -0.3379  -0.0528
 998  C3    C  CR66  0   0.071  -5.0468   1.9653  -0.1300
 998  C4    C  CR16  0  -0.311  -2.7043   1.7924   0.4087
 998  N5    N  NH1   0  -0.634  -2.7718  -0.8815  -0.6590
 998  C6    C  C     0  -0.444  -5.2036  -0.8169  -0.8062
 998  C7    C  C     0  -0.498  -6.3710   1.3670  -0.5318
 998  C8    C  CR16  0  -0.304  -4.9465   3.3482   0.0300
 998  C9    C  CR16  0  -0.265  -2.6183   3.1660   0.5636
 998  C10   C  C     0   0.572  -1.8196  -1.5586  -0.0009
 998  C11   C  C     0  -0.455  -6.4475  -0.1291  -0.2689
 998  C12   C  CR16  0  -0.257  -3.7486   3.9515   0.3728
 998  C13   C  CR15  0  -0.181  -0.7296  -2.1360  -0.8962
 998  O14   O  O     0  -0.486  -1.8344  -1.7724   1.2011
 998  N15   N  NR5   0  -0.480   0.5771  -2.0480  -0.2643
 998  C16   C  CH2   0  -0.475  -0.9256  -3.6421  -1.1108
 998  C17   C  C     0   0.599   1.0507  -0.8410   0.0736
 998  C18   C  CH2   0  -0.280   1.2541  -3.3413  -0.2036
 998  C19   C  CH2   0  -0.472   0.5000  -4.1635  -1.2385
 998  C20   C  CH1   0  -0.172   2.3941  -0.7407   0.7899
 998  O21   O  O     0  -0.493   0.4196   0.1794  -0.1826
 998  N22   N  NH1   0  -0.635   3.1064   0.3689   0.2015
 998  C23   C  CT    0  -0.087   2.2406  -0.5993   2.3329
 998  C24   C  C     0   0.561   4.3369   0.2801  -0.3313
 998  C25   C  CH3   0  -0.654   1.4193   0.6293   2.7253
 998  C26   C  CH3   0  -0.667   1.5720  -1.8557   2.8927
 998  C27   C  CH3   0  -0.641   3.6398  -0.4760   2.9401
 998  C28   C  CH1   0  -0.211   4.8117   1.5337  -1.0533
 998  O29   O  O     0  -0.496   5.0223  -0.7314  -0.2931
 998  N30   N  NH1   0  -0.586   6.2167   1.7291  -0.7612
 998  C31   C  CH3   0  -0.672   4.4589   1.3877  -2.5401
 998  CNM   C  CH3   0  -0.522   6.7621   2.9698  -1.2719
 998  H43   H  HCR6  0   0.267  -4.0135  -0.7434   0.9610
 998  H35   H  HCR6  0   0.277  -1.8166   1.1888   0.5491
 998  H44   H  HNH1  0   0.397  -2.6364  -0.7015  -1.6422
 998  HS1   H  H     0   0.227  -5.0949  -0.5969  -1.8741
 998  HS2   H  H     0   0.248  -5.2788  -1.9017  -0.7097
 998  HW1   H  H     0   0.245  -6.5279   1.5508  -1.6002
 998  HW2   H  H     0   0.249  -7.1803   1.8898  -0.0170
 998  H36   H  HCR6  0   0.244  -5.8300   3.9591  -0.1184
 998  H34   H  HCR6  0   0.248  -1.6741   3.6219   0.8332
 998  HV1   H  H     0   0.244  -7.3431  -0.5438  -0.7342
 998  HV2   H  H     0   0.227  -6.5364  -0.3173   0.8057
 998  H33   H  HCR6  0   0.251  -3.6964   5.0262   0.4914
 998  HPA   H  HCR5  0   0.274  -0.7120  -1.6137  -1.8582
 998  HP1   H  HCH2  0   0.266  -1.5470  -3.8467  -1.9807
 998  HP2   H  HCH2  0   0.251  -1.4069  -4.0894  -0.2385
 998  HR1   H  HCH2  0   0.262   2.3129  -3.2502  -0.4403
 998  HR2   H  HCH2  0   0.247   1.1629  -3.7813   0.7918
 998  HQ1   H  HCH2  0   0.245   0.8931  -3.9619  -2.2369
 998  HQ2   H  HCH2  0   0.260   0.5822  -5.2333  -1.0520
 998  HTA   H  HCH1  0   0.271   2.9962  -1.6319   0.6144
 998  H53   H  HNH1  0   0.397   2.5965   1.2318   0.0947
 998  HT11  H  HCH3  0   0.238   0.3767   0.5455   2.4209
 998  HT12  H  HCH3  0   0.227   1.4374   0.7450   3.8106
 998  HT13  H  HCH3  0   0.222   1.8244   1.5485   2.2988
 998  HT21  H  HCH3  0   0.225   2.1378  -2.7548   2.6379
 998  HT22  H  HCH3  0   0.236   1.5234  -1.7988   3.9814
 998  HT23  H  HCH3  0   0.244   0.5519  -1.9818   2.5260
 998  HT31  H  HCH3  0   0.230   4.1432   0.4369   2.6205
 998  HT32  H  HCH3  0   0.231   3.5667  -0.4443   4.0290
 998  HT33  H  HCH3  0   0.226   4.2726  -1.3244   2.6732
 998  HAA   H  HCH1  0   0.248   4.2748   2.4025  -0.6576
 998  H67   H  HNH1  0   0.343   6.7484   0.9461  -1.1204
 998  HB1   H  HCH3  0   0.234   3.3854   1.2543  -2.6811
 998  HB2   H  HCH3  0   0.244   4.7554   2.2741  -3.1002
 998  HB3   H  HCH3  0   0.229   4.9693   0.5263  -2.9742
 998  HM1   H  HCH3  0   0.200   6.6948   3.0992  -2.3591
 998  HM2   H  HCH3  0   0.223   6.2505   3.8162  -0.8097
 998  HM3   H  HCH3  0   0.235   7.8153   3.0375  -1.0000

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
 998  C1   C2    single    1.521  0.020  1.521
 998  C1   C3    aromatic  1.398  0.020  1.398
 998  C1   C4    aromatic  1.395  0.020  1.395
 998  C2   N5    single    1.447  0.020  1.447
 998  C2   C6    single    1.525  0.020  1.525
 998  C2   H43   single    0.970  0.020  1.090
 998  C3   C7    single    1.508  0.020  1.508
 998  C3   C8    aromatic  1.396  0.020  1.396
 998  C4   C9    aromatic  1.385  0.020  1.385
 998  C4   H35   single    0.930  0.020  1.080
 998  N5   C10   single    1.341  0.020  1.341
 998  N5   H44   single    0.860  0.020  1.020
 998  C6   C11   single    1.520  0.020  1.520
 998  C6   HS1   single    0.970  0.020  1.090
 998  C6   HS2   single    0.970  0.020  1.090
 998  C7   C11   single    1.521  0.020  1.521
 998  C7   HW1   single    0.970  0.020  1.090
 998  C7   HW2   single    0.970  0.020  1.090
 998  C8   C12   aromatic  1.384  0.020  1.384
 998  C8   H36   single    0.930  0.020  1.080
 998  C9   C12   aromatic  1.390  0.020  1.390
 998  C9   H34   single    0.930  0.020  1.080
 998  C10  C13   single    1.524  0.020  1.524
 998  C10  O14   double    1.221  0.020  1.221
 998  C11  HV1   single    0.970  0.020  1.090
 998  C11  HV2   single    0.970  0.020  1.090
 998  C12  H33   single    0.930  0.020  1.080
 998  C13  N15   single    1.454  0.020  1.454
 998  C13  C16   single    1.534  0.020  1.534
 998  C13  HPA   single    0.970  0.020  1.090
 998  N15  C17   single    1.340  0.020  1.340
 998  N15  C18   single    1.461  0.020  1.461
 998  C16  C19   single    1.523  0.020  1.523
 998  C16  HP1   single    0.970  0.020  1.090
 998  C16  HP2   single    0.970  0.020  1.090
 998  C17  C20   single    1.526  0.020  1.526
 998  C17  O21   double    1.227  0.020  1.227
 998  C18  C19   single    1.522  0.020  1.522
 998  C18  HR1   single    0.970  0.020  1.090
 998  C18  HR2   single    0.970  0.020  1.090
 998  C19  HQ1   single    0.970  0.020  1.090
 998  C19  HQ2   single    0.970  0.020  1.090
 998  C20  N22   single    1.444  0.020  1.444
 998  C20  C23   single    1.557  0.020  1.557
 998  C20  HTA   single    0.970  0.020  1.090
 998  N22  C24   single    1.344  0.020  1.344
 998  N22  H53   single    0.860  0.020  1.020
 998  C23  C25   single    1.529  0.020  1.529
 998  C23  C26   single    1.529  0.020  1.529
 998  C23  C27   single    1.530  0.020  1.530
 998  C24  C28   single    1.523  0.020  1.523
 998  C24  O29   double    1.222  0.020  1.222
 998  C25  HT11  single    0.970  0.020  1.090
 998  C25  HT12  single    0.970  0.020  1.090
 998  C25  HT13  single    0.970  0.020  1.090
 998  C26  HT21  single    0.970  0.020  1.090
 998  C26  HT22  single    0.970  0.020  1.090
 998  C26  HT23  single    0.970  0.020  1.090
 998  C27  HT31  single    0.970  0.020  1.090
 998  C27  HT32  single    0.970  0.020  1.090
 998  C27  HT33  single    0.970  0.020  1.090
 998  C28  N30   single    1.448  0.020  1.448
 998  C28  C31   single    1.535  0.020  1.535
 998  C28  HAA   single    0.970  0.020  1.090
 998  N30  CNM   single    1.448  0.020  1.448
 998  N30  H67   single    0.890  0.020  1.040
 998  C31  HB1   single    0.970  0.020  1.090
 998  C31  HB2   single    0.970  0.020  1.090
 998  C31  HB3   single    0.970  0.020  1.090
 998  CNM  HM1   single    0.970  0.020  1.090
 998  CNM  HM2   single    0.970  0.020  1.090
 998  CNM  HM3   single    0.970  0.020  1.090

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
 998  C4    C1   C3    119.25  3.000
 998  C4    C1   C2    119.44  3.000
 998  C3    C1   C2    121.27  3.000
 998  H43   C2   C6    107.94  3.000
 998  H43   C2   N5    106.49  3.000
 998  C6    C2   N5    110.18  3.000
 998  H43   C2   C1    107.58  3.000
 998  C6    C2   C1    112.46  3.000
 998  N5    C2   C1    111.91  3.000
 998  C8    C3   C7    119.14  3.000
 998  C8    C3   C1    118.94  3.000
 998  C7    C3   C1    121.91  3.000
 998  H35   C4   C9    119.18  3.000
 998  H35   C4   C1    119.60  3.000
 998  C9    C4   C1    121.21  3.000
 998  H44   N5   C10   118.23  3.000
 998  H44   N5   C2    116.89  3.000
 998  C10   N5   C2    124.83  3.000
 998  HS2   C6   HS1   107.01  3.000
 998  HS2   C6   C11   111.23  3.000
 998  HS1   C6   C11   109.57  3.000
 998  HS2   C6   C2    108.93  3.000
 998  HS1   C6   C2    109.76  3.000
 998  C11   C6   C2    110.28  3.000
 998  HW2   C7   HW1   105.86  3.000
 998  HW2   C7   C11   110.61  3.000
 998  HW1   C7   C11   109.05  3.000
 998  HW2   C7   C3    109.59  3.000
 998  HW1   C7   C3    108.61  3.000
 998  C11   C7   C3    112.86  3.000
 998  H36   C8   C12   119.57  3.000
 998  H36   C8   C3    118.94  3.000
 998  C12   C8   C3    121.49  3.000
 998  H34   C9   C12   120.37  3.000
 998  H34   C9   C4    119.98  3.000
 998  C12   C9   C4    119.65  3.000
 998  O14   C10  C13   121.37  3.000
 998  O14   C10  N5    124.25  3.000
 998  C13   C10  N5    114.26  3.000
 998  HV2   C11  HV1   106.66  3.000
 998  HV2   C11  C7    110.05  3.000
 998  HV1   C11  C7    109.97  3.000
 998  HV2   C11  C6    109.62  3.000
 998  HV1   C11  C6    110.43  3.000
 998  C7    C11  C6    110.06  3.000
 998  H33   C12  C9    120.46  3.000
 998  H33   C12  C8    120.10  3.000
 998  C9    C12  C8    119.44  3.000
 998  HPA   C13  C16   110.34  3.000
 998  HPA   C13  N15   109.79  3.000
 998  C16   C13  N15   103.60  3.000
 998  HPA   C13  C10   110.30  3.000
 998  C16   C13  C10   111.27  3.000
 998  N15   C13  C10   111.37  3.000
 998  C18   N15  C17   128.54  3.000
 998  C18   N15  C13   112.39  3.000
 998  C17   N15  C13   118.80  3.000
 998  HP2   C16  HP1   108.04  3.000
 998  HP2   C16  C19   109.83  3.000
 998  HP1   C16  C19   113.76  3.000
 998  HP2   C16  C13   110.29  3.000
 998  HP1   C16  C13   111.67  3.000
 998  C19   C16  C13   103.19  3.000
 998  O21   C17  C20   119.76  3.000
 998  O21   C17  N15   120.98  3.000
 998  C20   C17  N15   119.26  3.000
 998  HR2   C18  HR1   108.25  3.000
 998  HR2   C18  C19   111.14  3.000
 998  HR1   C18  C19   112.28  3.000
 998  HR2   C18  N15   110.85  3.000
 998  HR1   C18  N15   111.57  3.000
 998  C19   C18  N15   102.73  3.000
 998  HQ2   C19  HQ1   108.11  3.000
 998  HQ2   C19  C18   112.14  3.000
 998  HQ1   C19  C18   110.11  3.000
 998  HQ2   C19  C16   113.11  3.000
 998  HQ1   C19  C16   110.51  3.000
 998  C18   C19  C16   102.81  3.000
 998  HTA   C20  C23   106.76  3.000
 998  HTA   C20  N22   106.87  3.000
 998  C23   C20  N22   112.50  3.000
 998  HTA   C20  C17   110.93  3.000
 998  C23   C20  C17   112.61  3.000
 998  N22   C20  C17   107.07  3.000
 998  H53   N22  C24   118.54  3.000
 998  H53   N22  C20   116.84  3.000
 998  C24   N22  C20   124.23  3.000
 998  C27   C23  C26   108.70  3.000
 998  C27   C23  C25   108.94  3.000
 998  C26   C23  C25   109.35  3.000
 998  C27   C23  C20   108.09  3.000
 998  C26   C23  C20   109.34  3.000
 998  C25   C23  C20   112.35  3.000
 998  O29   C24  C28   121.42  3.000
 998  O29   C24  N22   123.76  3.000
 998  C28   C24  N22   114.78  3.000
 998  HT13  C25  HT12  107.05  3.000
 998  HT13  C25  HT11  108.12  3.000
 998  HT12  C25  HT11  107.57  3.000
 998  HT13  C25  C23   112.15  3.000
 998  HT12  C25  C23   109.35  3.000
 998  HT11  C25  C23   112.37  3.000
 998  HT23  C26  HT22  107.43  3.000
 998  HT23  C26  HT21  108.10  3.000
 998  HT22  C26  HT21  107.38  3.000
 998  HT23  C26  C23   112.37  3.000
 998  HT22  C26  C23   109.99  3.000
 998  HT21  C26  C23   111.37  3.000
 998  HT33  C27  HT32  107.77  3.000
 998  HT33  C27  HT31  108.14  3.000
 998  HT32  C27  HT31  107.40  3.000
 998  HT33  C27  C23   111.74  3.000
 998  HT32  C27  C23   109.69  3.000
 998  HT31  C27  C23   111.91  3.000
 998  HAA   C28  C31   108.23  3.000
 998  HAA   C28  N30   107.20  3.000
 998  C31   C28  N30   115.54  3.000
 998  HAA   C28  C24   109.20  3.000
 998  C31   C28  C24   108.02  3.000
 998  N30   C28  C24   108.54  3.000
 998  H67   N30  CNM   109.86  3.000
 998  H67   N30  C28   109.49  3.000
 998  CNM   N30  C28   114.19  3.000
 998  HB3   C31  HB2   108.08  3.000
 998  HB3   C31  HB1   108.20  3.000
 998  HB2   C31  HB1   107.51  3.000
 998  HB3   C31  C28   110.66  3.000
 998  HB2   C31  C28   110.98  3.000
 998  HB1   C31  C28   111.28  3.000
 998  HM3   CNM  HM2   107.40  3.000
 998  HM3   CNM  HM1   107.41  3.000
 998  HM2   CNM  HM1   107.42  3.000
 998  HM3   CNM  N30   109.22  3.000
 998  HM2   CNM  N30   109.78  3.000
 998  HM1   CNM  N30   115.30  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
 998  CONST_01  C12   C8   C3   C1     0.00   0.0  0
 998  CONST_02  C12   C9   C4   C1     0.00   0.0  0
 998  CONST_03  C9    C4   C1   C3     0.00   0.0  0
 998  CONST_04  C9    C12  C8   C3     0.00   0.0  0
 998  CONST_05  C8    C3   C1   C4     0.00   0.0  0
 998  CONST_06  C8    C12  C9   C4     0.00   0.0  0
 998  CONST_07  H36   C8   C3   C1   180.00   0.0  0
 998  CONST_08  H34   C9   C4   C1   180.00   0.0  0
 998  CONST_09  H35   C4   C1   C2     0.00   0.0  0
 998  CONST_10  H33   C12  C8   C3   180.00   0.0  0
 998  CONST_11  C13   C10  N5   C2   180.00   0.0  0
 998  CONST_12  C20   C17  N15  C13  180.00   0.0  0
 998  CONST_13  O21   C17  N15  C13    0.00   0.0  0
 998  CONST_14  C20   C17  N15  C18    0.00   0.0  0
 998  CONST_15  O21   C17  N15  C18  180.00   0.0  0
 998  CONST_16  O14   C10  N5   C2     0.00   0.0  0
 998  CONST_17  H44   N5   C10  C13    0.00   0.0  0
 998  CONST_18  C28   C24  N22  C20  180.00   0.0  0
 998  CONST_19  O29   C24  N22  C20    0.00   0.0  0
 998  CONST_20  H53   N22  C24  C28    0.00   0.0  0
 998  Var_01    C11   C7   C3   C1    18.42  30.0  1
 998  Var_02    C7    C11  C6   C2    64.21  30.0  1
 998  Var_03    C6    C11  C7   C3   -48.07  30.0  1
 998  Var_04    C19   C18  N15  C13   18.06  30.0  1
 998  Var_05    C18   C19  C16  C13   38.83  30.0  1
 998  Var_06    C16   C19  C18  N15  -34.69  30.0  1
 998  Var_07    HT11  C25  C23  C20   67.00  30.0  3
 998  Var_08    HT21  C26  C23  C20   57.08  30.0  3
 998  Var_09    HT31  C27  C23  C20   64.78  30.0  3
 998  Var_10    HM1   CNM  N30  C28  -59.49  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
 998  chir_01  C2   C1   N5   C6   positiv
 998  chir_02  C13  N15  C10  C16  positiv
 998  chir_03  C20  N22  C17  C23  positiv
 998  chir_04  C28  N30  C24  C31  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
 998  plan-1  C2   0.020
 998  plan-1  N5   0.020
 998  plan-1  C10  0.020
 998  plan-1  C13  0.020
 998  plan-1  O14  0.020
 998  plan-1  H44  0.020
 998  plan-2  C1   0.020
 998  plan-2  C2   0.020
 998  plan-2  C3   0.020
 998  plan-2  C4   0.020
 998  plan-2  C7   0.020
 998  plan-2  C8   0.020
 998  plan-2  C9   0.020
 998  plan-2  C12  0.020
 998  plan-2  H35  0.020
 998  plan-2  H36  0.020
 998  plan-2  H34  0.020
 998  plan-2  H33  0.020
 998  plan-3  C13  0.020
 998  plan-3  N15  0.020
 998  plan-3  C17  0.020
 998  plan-3  C18  0.020
 998  plan-3  C20  0.020
 998  plan-3  O21  0.020
 998  plan-4  C20  0.020
 998  plan-4  N22  0.020
 998  plan-4  C24  0.020
 998  plan-4  C28  0.020
 998  plan-4  O29  0.020
 998  plan-4  H53  0.020

