# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 04:32:29 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: [(3R)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OC(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
 ENT  ENT  '[(3R)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid'  ligand  49  26  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ENT
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
 ENT  O6    O  OS    0  -0.704  41.5173  17.6104  12.4313
 ENT  S1    S  S     0   1.553  41.9646  16.1011  12.6260
 ENT  O4    O  OS    0  -0.634  41.1062  15.3557  11.7359
 ENT  O5    O  OS    0  -0.631  43.3955  15.9541  12.5107
 ENT  N1    N  NC1   0  -0.822  41.5723  15.8888  14.2268
 ENT  C5    C  CR6   0   0.253  42.0270  14.6742  14.8233
 ENT  C4    C  CR16  0  -0.270  41.1795  13.5792  14.9271
 ENT  C1    C  CR16  0  -0.326  41.6225  12.4205  15.5490
 ENT  C2    C  CR16  0  -0.305  43.3186  14.6139  15.3334
 ENT  C6    C  CR6   0   0.063  43.7645  13.4438  15.9252
 ENT  C8    C  CH2   0  -0.343  45.1488  13.2967  16.4829
 ENT  N2    N  NT    0  -0.529  45.1048  12.6399  17.7869
 ENT  C9    C  CH1   0  -0.177  44.1857  11.5350  18.0189
 ENT  C10   C  C     0   0.558  43.1190  11.8388  19.0732
 ENT  O3    O  O     0  -0.503  42.5567  10.9163  19.6483
 ENT  N3    N  NH1   0  -0.612  42.8095  13.1208  19.2787
 ENT  C16   C  CH3   0  -0.513  41.8040  13.5260  20.2315
 ENT  C7    C  CH2   0  -0.558  43.4931  11.1385  16.7087
 ENT  C3    C  CR6   0   0.125  42.9189  12.3418  16.0333
 ENT  C11   C  C     0   0.774  46.0041  13.0099  18.7404
 ENT  O1    O  O     0  -0.512  46.8233  13.8938  18.5934
 ENT  O2    O  O2    0  -0.497  45.8465  12.2744  19.8333
 ENT  C12   C  CT    0   0.194  46.4373  12.6145  21.1175
 ENT  C15   C  CH3   0  -0.666  47.9539  12.4836  21.0777
 ENT  C14   C  CH3   0  -0.679  45.9941  14.0041  21.5567
 ENT  C13   C  CH3   0  -0.657  45.8436  11.5652  22.0489
 ENT  HO6   H  H     0   0.509  42.0652  18.2283  12.9446
 ENT  HN1   H  HNC1  0   0.426  40.5806  16.0608  14.3749
 ENT  H4    H  HCR6  0   0.272  40.1710  13.6342  14.5367
 ENT  H1    H  HCR6  0   0.261  40.9546  11.5736  15.6439
 ENT  H2    H  HCR6  0   0.265  43.9629  15.4820  15.2785
 ENT  H81   H  HCH2  0   0.282  45.6192  14.2703  16.5952
 ENT  H82   H  HCH2  0   0.266  45.7701  12.7195  15.7883
 ENT  H9    H  HCH1  0   0.292  44.7277  10.6598  18.3812
 ENT  HN3   H  HNH1  0   0.403  43.2925  13.8378  18.7653
 ENT  H161  H  HCH3  0   0.237  42.0519  13.1936  21.2400
 ENT  H162  H  HCH3  0   0.250  41.7503  14.6106  20.2327
 ENT  H163  H  HCH3  0   0.240  40.8209  13.1325  19.9725
 ENT  H71   H  HCH2  0   0.287  42.7319  10.3873  16.9187
 ENT  H72   H  HCH2  0   0.285  44.2312  10.6596  16.0573
 ENT  H151  H  HCH3  0   0.246  48.4171  13.2360  20.4439
 ENT  H152  H  HCH3  0   0.234  48.3476  12.6088  22.0872
 ENT  H153  H  HCH3  0   0.235  48.2522  11.4949  20.7260
 ENT  H141  H  HCH3  0   0.236  44.9081  14.1004  21.5018
 ENT  H142  H  HCH3  0   0.240  46.2868  14.1589  22.5954
 ENT  H143  H  HCH3  0   0.246  46.4470  14.7964  20.9643
 ENT  H131  H  HCH3  0   0.238  46.1368  10.5576  21.7511
 ENT  H132  H  HCH3  0   0.231  46.1960  11.7305  23.0667
 ENT  H133  H  HCH3  0   0.238  44.7538  11.6183  22.0570

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
 ENT  O6   S1    single    1.586  0.020  1.586
 ENT  O6   HO6   single    0.850  0.020  0.980
 ENT  S1   O4    double    1.444  0.020  1.444
 ENT  S1   O5    double    1.443  0.020  1.443
 ENT  S1   N1    single    1.662  0.020  1.662
 ENT  N1   C5    single    1.427  0.020  1.427
 ENT  N1   HN1   single    0.890  0.020  1.040
 ENT  C5   C4    aromatic  1.389  0.020  1.389
 ENT  C5   C2    aromatic  1.390  0.020  1.390
 ENT  C4   C1    aromatic  1.388  0.020  1.388
 ENT  C4   H4    single    0.930  0.020  1.080
 ENT  C1   C3    aromatic  1.386  0.020  1.386
 ENT  C1   H1    single    0.930  0.020  1.080
 ENT  C2   C6    aromatic  1.385  0.020  1.385
 ENT  C2   H2    single    0.930  0.020  1.080
 ENT  C6   C8    single    1.500  0.020  1.500
 ENT  C6   C3    aromatic  1.393  0.020  1.393
 ENT  C8   N2    single    1.461  0.020  1.461
 ENT  C8   H81   single    0.970  0.020  1.090
 ENT  C8   H82   single    0.970  0.020  1.090
 ENT  N2   C9    single    1.456  0.020  1.456
 ENT  N2   C11   single    1.362  0.020  1.362
 ENT  C9   C10   single    1.530  0.020  1.530
 ENT  C9   C7    single    1.534  0.020  1.534
 ENT  C9   H9    single    0.970  0.020  1.090
 ENT  C10  O3    double    1.224  0.020  1.224
 ENT  C10  N3    single    1.335  0.020  1.335
 ENT  N3   C16   single    1.443  0.020  1.443
 ENT  N3   HN3   single    0.860  0.020  1.020
 ENT  C16  H161  single    0.970  0.020  1.090
 ENT  C16  H162  single    0.970  0.020  1.090
 ENT  C16  H163  single    0.970  0.020  1.090
 ENT  C7   C3    single    1.495  0.020  1.495
 ENT  C7   H71   single    0.970  0.020  1.090
 ENT  C7   H72   single    0.970  0.020  1.090
 ENT  C11  O1    double    1.214  0.020  1.214
 ENT  C11  O2    single    1.327  0.020  1.327
 ENT  O2   C12   single    1.454  0.020  1.454
 ENT  C12  C15   single    1.523  0.020  1.523
 ENT  C12  C14   single    1.523  0.020  1.523
 ENT  C12  C13   single    1.523  0.020  1.523
 ENT  C15  H151  single    0.970  0.020  1.090
 ENT  C15  H152  single    0.970  0.020  1.090
 ENT  C15  H153  single    0.970  0.020  1.090
 ENT  C14  H141  single    0.970  0.020  1.090
 ENT  C14  H142  single    0.970  0.020  1.090
 ENT  C14  H143  single    0.970  0.020  1.090
 ENT  C13  H131  single    0.970  0.020  1.090
 ENT  C13  H132  single    0.970  0.020  1.090
 ENT  C13  H133  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
 ENT  HO6   O6   S1    112.39  3.000
 ENT  N1    S1   O5    107.34  3.000
 ENT  N1    S1   O4    112.80  3.000
 ENT  O5    S1   O4    119.19  3.000
 ENT  N1    S1   O6     99.97  3.000
 ENT  O5    S1   O6    111.52  3.000
 ENT  O4    S1   O6    104.35  3.000
 ENT  HN1   N1   C5    113.17  3.000
 ENT  HN1   N1   S1    110.41  3.000
 ENT  C5    N1   S1    115.85  3.000
 ENT  C2    C5   C4    120.36  3.000
 ENT  C2    C5   N1    119.10  3.000
 ENT  C4    C5   N1    120.52  3.000
 ENT  H4    C4   C1    120.09  3.000
 ENT  H4    C4   C5    120.09  3.000
 ENT  C1    C4   C5    119.82  3.000
 ENT  H1    C1   C3    120.12  3.000
 ENT  H1    C1   C4    119.70  3.000
 ENT  C3    C1   C4    120.17  3.000
 ENT  H2    C2   C6    120.50  3.000
 ENT  H2    C2   C5    119.98  3.000
 ENT  C6    C2   C5    119.52  3.000
 ENT  C3    C6   C8    116.99  3.000
 ENT  C3    C6   C2    120.40  3.000
 ENT  C8    C6   C2    122.61  3.000
 ENT  H82   C8   H81   106.97  3.000
 ENT  H82   C8   N2    110.24  3.000
 ENT  H81   C8   N2    108.88  3.000
 ENT  H82   C8   C6    109.83  3.000
 ENT  H81   C8   C6    110.49  3.000
 ENT  N2    C8   C6    110.38  3.000
 ENT  C11   N2   C9    120.76  3.000
 ENT  C11   N2   C8    118.88  3.000
 ENT  C9    N2   C8    120.17  3.000
 ENT  H9    C9   C7    107.48  3.000
 ENT  H9    C9   C10   106.07  3.000
 ENT  C7    C9   C10   108.97  3.000
 ENT  H9    C9   N2    110.37  3.000
 ENT  C7    C9   N2    110.19  3.000
 ENT  C10   C9   N2    113.53  3.000
 ENT  N3    C10  O3    123.03  3.000
 ENT  N3    C10  C9    117.29  3.000
 ENT  O3    C10  C9    119.63  3.000
 ENT  HN3   N3   C16   118.13  3.000
 ENT  HN3   N3   C10   119.66  3.000
 ENT  C16   N3   C10   122.20  3.000
 ENT  H163  C16  H162  108.43  3.000
 ENT  H163  C16  H161  108.34  3.000
 ENT  H162  C16  H161  108.34  3.000
 ENT  H163  C16  N3    111.72  3.000
 ENT  H162  C16  N3    108.40  3.000
 ENT  H161  C16  N3    111.51  3.000
 ENT  H72   C7   H71   106.50  3.000
 ENT  H72   C7   C3    110.02  3.000
 ENT  H71   C7   C3    111.93  3.000
 ENT  H72   C7   C9    108.48  3.000
 ENT  H71   C7   C9    109.20  3.000
 ENT  C3    C7   C9    110.57  3.000
 ENT  C7    C3   C6    116.02  3.000
 ENT  C7    C3   C1    124.26  3.000
 ENT  C6    C3   C1    119.71  3.000
 ENT  O2    C11  O1    125.70  3.000
 ENT  O2    C11  N2    110.35  3.000
 ENT  O1    C11  N2    123.95  3.000
 ENT  C12   O2   C11   123.34  3.000
 ENT  C13   C12  C14   109.80  3.000
 ENT  C13   C12  C15   110.17  3.000
 ENT  C14   C12  C15   112.07  3.000
 ENT  C13   C12  O2    102.74  3.000
 ENT  C14   C12  O2    110.48  3.000
 ENT  C15   C12  O2    111.20  3.000
 ENT  H153  C15  H152  107.68  3.000
 ENT  H153  C15  H151  108.82  3.000
 ENT  H152  C15  H151  107.83  3.000
 ENT  H153  C15  C12   111.02  3.000
 ENT  H152  C15  C12   109.00  3.000
 ENT  H151  C15  C12   112.34  3.000
 ENT  H143  C14  H142  107.68  3.000
 ENT  H143  C14  H141  108.82  3.000
 ENT  H142  C14  H141  107.61  3.000
 ENT  H143  C14  C12   112.72  3.000
 ENT  H142  C14  C12   109.03  3.000
 ENT  H141  C14  C12   110.82  3.000
 ENT  H133  C13  H132  107.97  3.000
 ENT  H133  C13  H131  108.39  3.000
 ENT  H132  C13  H131  107.95  3.000
 ENT  H133  C13  C12   111.11  3.000
 ENT  H132  C13  C12   109.92  3.000
 ENT  H131  C13  C12   111.39  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
 ENT  CONST_01  C3    C1   C4   C5      0.00   0.0  0
 ENT  CONST_02  C3    C6   C2   C5      0.00   0.0  0
 ENT  CONST_03  C6    C2   C5   C4      0.00   0.0  0
 ENT  CONST_04  C6    C3   C1   C4      0.00   0.0  0
 ENT  CONST_05  C2    C5   C4   C1      0.00   0.0  0
 ENT  CONST_06  C2    C6   C3   C1      0.00   0.0  0
 ENT  CONST_07  C1    C4   C5   N1    180.00   0.0  0
 ENT  CONST_08  C6    C2   C5   N1    180.00   0.0  0
 ENT  CONST_09  H1    C1   C4   C5    180.00   0.0  0
 ENT  CONST_10  H2    C2   C5   C4    180.00   0.0  0
 ENT  CONST_11  H4    C4   C5   C2    180.00   0.0  0
 ENT  CONST_15  C16   N3   C10  C9    180.00   0.0  0
 ENT  CONST_16  HN3   N3   C10  C9      0.00   0.0  0
 ENT  CONST_17  C16   N3   C10  O3      0.00   0.0  0
 ENT  Var_01    C9    C7   C3   C1   -131.05  30.0  1
 ENT  Var_02    N2    C8   C6   C2    135.58  30.0  1
 ENT  Var_03    C9    N2   C8   C6     39.64  30.0  1
 ENT  Var_04    O1    C11  N2   C8      2.64  30.0  2
 ENT  Var_05    C5    N1   S1   O6   -170.91  30.0  3
 ENT  Var_06    C15   C12  O2   C11   -68.07  30.0  3
 ENT  Var_07    H161  C16  N3   C10    59.59  30.0  3
 ENT  Var_08    H151  C15  C12  O2     68.41  30.0  3
 ENT  Var_09    H141  C14  C12  O2     50.89  30.0  3
 ENT  Var_10    H131  C13  C12  O2     61.86  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
 ENT  chir_01  C9  N2  C10  C7  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
 ENT  plan-1  C9   0.020
 ENT  plan-1  C10  0.020
 ENT  plan-1  O3   0.020
 ENT  plan-1  N3   0.020
 ENT  plan-1  C16  0.020
 ENT  plan-1  HN3  0.020
 ENT  plan-2  N1   0.020
 ENT  plan-2  C5   0.020
 ENT  plan-2  C4   0.020
 ENT  plan-2  C1   0.020
 ENT  plan-2  C2   0.020
 ENT  plan-2  C6   0.020
 ENT  plan-2  C8   0.020
 ENT  plan-2  C7   0.020
 ENT  plan-2  C3   0.020
 ENT  plan-2  H4   0.020
 ENT  plan-2  H1   0.020
 ENT  plan-2  H2   0.020
 ENT  plan-3  S1   0.020
 ENT  plan-3  N1   0.020
 ENT  plan-3  C5   0.020
 ENT  plan-3  HN1  0.020
 ENT  plan-4  N2   0.020
 ENT  plan-4  C11  0.020
 ENT  plan-4  O1   0.020
 ENT  plan-4  O2   0.020

