# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 12:53:59 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: [(3S)-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
 1C2  1C2  '[(3S)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid'  ligand  48  26  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1C2
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
 1C2  O6    O  OS    -1  -0.738   -8.2585  46.8870  47.2425
 1C2  S1    S  S      0   1.506   -8.6858  48.2474  47.5886
 1C2  O4    O  OS     0  -0.743   -7.9186  48.8304  48.6955
 1C2  O5    O  OS     0  -0.745   -8.8532  49.1383  46.4363
 1C2  N3    N  NC1    0  -0.868  -10.2897  48.1423  48.1741
 1C2  C15   C  CR6    0   0.362  -10.6874  47.1583  49.0781
 1C2  C16   C  CR16   0  -0.319   -9.8676  46.7180  50.1195
 1C2  C14   C  CR16   0  -0.401  -11.9807  46.6358  48.9789
 1C2  C13   C  CR6    0   0.075  -12.4353  45.6956  49.8869
 1C2  C12   C  CH2    0  -0.347  -13.8161  45.1121  49.8116
 1C2  N2    N  NT     0  -0.530  -14.4163  45.0591  51.1457
 1C2  C7    C  C      0   0.786  -15.7565  45.1506  51.3621
 1C2  O3    O  O      0  -0.513  -16.2422  45.0734  52.4735
 1C2  O2    O  O2     0  -0.499  -16.4306  45.3312  50.2354
 1C2  C8    C  CT     0   0.192  -17.8663  45.5663  50.2023
 1C2  C11   C  CH3    0  -0.658  -18.1480  45.7326  48.7141
 1C2  C10   C  CH3    0  -0.675  -18.2211  46.8508  50.9405
 1C2  C9    C  CH3    0  -0.673  -18.6290  44.3635  50.7439
 1C2  C4    C  CH1    0  -0.179  -13.6042  44.7027  52.2989
 1C2  C5    C  C      0   0.549  -13.4588  45.8379  53.3116
 1C2  O1    O  O      0  -0.507  -13.1771  45.5825  54.4761
 1C2  N1    N  NH1    0  -0.607  -13.5931  47.0824  52.8512
 1C2  C6    C  CH3    0  -0.512  -13.4052  48.2410  53.6903
 1C2  C3    C  CH2    0  -0.550  -12.2097  44.2467  51.8515
 1C2  C2    C  CR6    0   0.100  -11.6121  45.2478  50.9150
 1C2  C1    C  CR16   0  -0.320  -10.3342  45.7728  51.0218
 1C2  HN3   H  HNC1   0   0.395  -10.9543  48.2910  47.4251
 1C2  H16   H  HCR6   0   0.263   -8.8747  47.1239  50.2491
 1C2  H14   H  HCR6   0   0.256  -12.6363  46.9786  48.1851
 1C2  H121  H  HCH2   0   0.260  -13.7715  44.1060  49.3785
 1C2  H122  H  HCH2   0   0.281  -14.4392  45.7156  49.1576
 1C2  H111  H  HCH3   0   0.238  -17.9074  44.8249  48.1591
 1C2  H112  H  HCH3   0   0.231  -19.2044  45.9508  48.5614
 1C2  H113  H  HCH3   0   0.238  -17.5714  46.5580  48.2939
 1C2  H101  H  HCH3   0   0.236  -17.6583  47.6971  50.5430
 1C2  H102  H  HCH3   0   0.237  -19.2809  47.0635  50.7952
 1C2  H103  H  HCH3   0   0.247  -18.0412  46.7818  52.0109
 1C2  H91   H  HCH3   0   0.247  -18.5285  44.2564  51.8212
 1C2  H92   H  HCH3   0   0.235  -19.6892  44.4812  50.5167
 1C2  H93   H  HCH3   0   0.236  -18.2918  43.4414  50.2675
 1C2  H4    H  HCH1   0   0.283  -14.0726  43.8760  52.8371
 1C2  HN1   H  HNH1   0   0.402  -13.8004  47.2256  51.8774
 1C2  H61   H  HCH3   0   0.237  -12.4184  48.2439  54.1540
 1C2  H62   H  HCH3   0   0.250  -13.4964  49.1310  53.0744
 1C2  H63   H  HCH3   0   0.237  -14.1543  48.2930  54.4813
 1C2  H31   H  HCH2   0   0.274  -12.3083  43.2726  51.3608
 1C2  H32   H  HCH2   0   0.280  -11.5867  44.0861  52.7314
 1C2  H1    H  HCR6   0   0.247   -9.6839  45.4473  51.8255

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
 1C2  O6   S1    deloc     1.467  0.020  1.467
 1C2  S1   O4    deloc     1.468  0.020  1.468
 1C2  S1   O5    deloc     1.466  0.020  1.466
 1C2  S1   N3    single    1.711  0.020  1.711
 1C2  N3   C15   single    1.394  0.020  1.394
 1C2  N3   HN3   single    0.890  0.020  1.040
 1C2  C15  C16   aromatic  1.397  0.020  1.397
 1C2  C15  C14   aromatic  1.398  0.020  1.398
 1C2  C16  C1    aromatic  1.388  0.020  1.388
 1C2  C16  H16   single    0.930  0.020  1.080
 1C2  C14  C13   aromatic  1.384  0.020  1.384
 1C2  C14  H14   single    0.930  0.020  1.080
 1C2  C13  C12   single    1.501  0.020  1.501
 1C2  C13  C2    aromatic  1.391  0.020  1.391
 1C2  C12  N2    single    1.464  0.020  1.464
 1C2  C12  H121  single    0.970  0.020  1.090
 1C2  C12  H122  single    0.970  0.020  1.090
 1C2  N2   C7    single    1.361  0.020  1.361
 1C2  N2   C4    single    1.455  0.020  1.455
 1C2  C7   O3    double    1.215  0.020  1.215
 1C2  C7   O2    single    1.325  0.020  1.325
 1C2  O2   C8    single    1.455  0.020  1.455
 1C2  C8   C11   single    1.524  0.020  1.524
 1C2  C8   C10   single    1.523  0.020  1.523
 1C2  C8   C9    single    1.524  0.020  1.524
 1C2  C11  H111  single    0.970  0.020  1.090
 1C2  C11  H112  single    0.970  0.020  1.090
 1C2  C11  H113  single    0.970  0.020  1.090
 1C2  C10  H101  single    0.970  0.020  1.090
 1C2  C10  H102  single    0.970  0.020  1.090
 1C2  C10  H103  single    0.970  0.020  1.090
 1C2  C9   H91   single    0.970  0.020  1.090
 1C2  C9   H92   single    0.970  0.020  1.090
 1C2  C9   H93   single    0.970  0.020  1.090
 1C2  C4   C5    single    1.528  0.020  1.528
 1C2  C4   C3    single    1.534  0.020  1.534
 1C2  C4   H4    single    0.970  0.020  1.090
 1C2  C5   O1    double    1.225  0.020  1.225
 1C2  C5   N1    single    1.334  0.020  1.334
 1C2  N1   C6    single    1.443  0.020  1.443
 1C2  N1   HN1   single    0.860  0.020  1.020
 1C2  C6   H61   single    0.970  0.020  1.090
 1C2  C6   H62   single    0.970  0.020  1.090
 1C2  C6   H63   single    0.970  0.020  1.090
 1C2  C3   C2    single    1.495  0.020  1.495
 1C2  C3   H31   single    0.970  0.020  1.090
 1C2  C3   H32   single    0.970  0.020  1.090
 1C2  C2   C1    aromatic  1.386  0.020  1.386
 1C2  C1   H1    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
 1C2  N3    S1   O5    101.49  3.000
 1C2  N3    S1   O4    104.85  3.000
 1C2  O5    S1   O4    114.27  3.000
 1C2  N3    S1   O6    107.27  3.000
 1C2  O5    S1   O6    114.28  3.000
 1C2  O4    S1   O6    113.20  3.000
 1C2  HN3   N3   C15   113.33  3.000
 1C2  HN3   N3   S1    110.69  3.000
 1C2  C15   N3   S1    122.19  3.000
 1C2  C14   C15  C16   118.55  3.000
 1C2  C14   C15  N3    118.79  3.000
 1C2  C16   C15  N3    122.59  3.000
 1C2  H16   C16  C1    119.14  3.000
 1C2  H16   C16  C15   120.69  3.000
 1C2  C1    C16  C15   120.15  3.000
 1C2  H14   C14  C13   119.74  3.000
 1C2  H14   C14  C15   119.52  3.000
 1C2  C13   C14  C15   120.74  3.000
 1C2  C2    C13  C12   117.15  3.000
 1C2  C2    C13  C14   120.61  3.000
 1C2  C12   C13  C14   122.24  3.000
 1C2  H122  C12  H121  107.18  3.000
 1C2  H122  C12  N2    109.49  3.000
 1C2  H121  C12  N2    110.09  3.000
 1C2  H122  C12  C13   109.99  3.000
 1C2  H121  C12  C13   109.82  3.000
 1C2  N2    C12  C13   110.22  3.000
 1C2  C4    N2   C7    116.12  3.000
 1C2  C4    N2   C12   120.16  3.000
 1C2  C7    N2   C12   123.12  3.000
 1C2  O2    C7   O3    125.65  3.000
 1C2  O2    C7   N2    112.02  3.000
 1C2  O3    C7   N2    122.33  3.000
 1C2  C8    O2   C7    122.90  3.000
 1C2  C9    C8   C10   112.13  3.000
 1C2  C9    C8   C11   109.93  3.000
 1C2  C10   C8   C11   109.77  3.000
 1C2  C9    C8   O2    110.99  3.000
 1C2  C10   C8   O2    110.79  3.000
 1C2  C11   C8   O2    102.84  3.000
 1C2  H113  C11  H112  107.88  3.000
 1C2  H113  C11  H111  108.48  3.000
 1C2  H112  C11  H111  108.01  3.000
 1C2  H113  C11  C8    111.16  3.000
 1C2  H112  C11  C8    109.76  3.000
 1C2  H111  C11  C8    111.43  3.000
 1C2  H103  C10  H102  107.71  3.000
 1C2  H103  C10  H101  108.81  3.000
 1C2  H102  C10  H101  107.54  3.000
 1C2  H103  C10  C8    112.64  3.000
 1C2  H102  C10  C8    109.04  3.000
 1C2  H101  C10  C8    110.93  3.000
 1C2  H93   C9   H92   107.50  3.000
 1C2  H93   C9   H91   108.71  3.000
 1C2  H92   C9   H91   107.87  3.000
 1C2  H93   C9   C8    110.93  3.000
 1C2  H92   C9   C8    109.10  3.000
 1C2  H91   C9   C8    112.56  3.000
 1C2  H4    C4   C3    107.98  3.000
 1C2  H4    C4   C5    106.06  3.000
 1C2  C3    C4   C5    109.13  3.000
 1C2  H4    C4   N2    109.67  3.000
 1C2  C3    C4   N2    110.43  3.000
 1C2  C5    C4   N2    113.36  3.000
 1C2  N1    C5   O1    123.08  3.000
 1C2  N1    C5   C4    117.05  3.000
 1C2  O1    C5   C4    119.80  3.000
 1C2  HN1   N1   C6    118.40  3.000
 1C2  HN1   N1   C5    119.20  3.000
 1C2  C6    N1   C5    122.37  3.000
 1C2  H63   C6   H62   108.34  3.000
 1C2  H63   C6   H61   108.24  3.000
 1C2  H62   C6   H61   108.36  3.000
 1C2  H63   C6   N1    111.75  3.000
 1C2  H62   C6   N1    108.50  3.000
 1C2  H61   C6   N1    111.55  3.000
 1C2  H32   C3   H31   106.39  3.000
 1C2  H32   C3   C2    112.07  3.000
 1C2  H31   C3   C2    110.54  3.000
 1C2  H32   C3   C4    109.14  3.000
 1C2  H31   C3   C4    108.26  3.000
 1C2  C2    C3   C4    110.30  3.000
 1C2  C1    C2   C3    125.02  3.000
 1C2  C1    C2   C13   118.73  3.000
 1C2  C3    C2   C13   116.22  3.000
 1C2  H1    C1   C2    119.78  3.000
 1C2  H1    C1   C16   119.01  3.000
 1C2  C2    C1   C16   121.20  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
 1C2  CONST_01  C2    C1   C16  C15     0.00   0.0  0
 1C2  CONST_02  C2    C13  C14  C15     0.00   0.0  0
 1C2  CONST_03  C13   C14  C15  C16     0.00   0.0  0
 1C2  CONST_04  C13   C2   C1   C16     0.00   0.0  0
 1C2  CONST_05  C1    C16  C15  C14     0.00   0.0  0
 1C2  CONST_06  C1    C2   C13  C14     0.00   0.0  0
 1C2  CONST_07  C1    C16  C15  N3    180.00   0.0  0
 1C2  CONST_08  C13   C14  C15  N3    180.00   0.0  0
 1C2  CONST_09  H1    C1   C16  C15   180.00   0.0  0
 1C2  CONST_10  H14   C14  C15  C16   180.00   0.0  0
 1C2  CONST_11  H16   C16  C15  C14   180.00   0.0  0
 1C2  CONST_14  HN3   N3   C15  C16   180.00   0.0  0
 1C2  CONST_15  C6    N1   C5   C4    180.00   0.0  0
 1C2  CONST_16  HN1   N1   C5   C4      0.00   0.0  0
 1C2  CONST_17  C6    N1   C5   O1      0.00   0.0  0
 1C2  Var_01    N2    C12  C13  C14  -136.20  30.0  1
 1C2  Var_02    C4    N2   C12  C13   -38.86  30.0  1
 1C2  Var_03    C4    C3   C2   C13   -47.23  30.0  1
 1C2  Var_04    O3    C7   N2   C12   178.23  30.0  2
 1C2  Var_05    C15   N3   S1   O6     44.49  30.0  3
 1C2  Var_06    C11   C8   O2   C7    178.99  30.0  3
 1C2  Var_07    H111  C11  C8   O2     62.31  30.0  3
 1C2  Var_08    H101  C10  C8   O2     54.91  30.0  3
 1C2  Var_09    H91   C9   C8   O2     71.96  30.0  3
 1C2  Var_10    H61   C6   N1   C5     56.63  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
 1C2  chir_01  C4  N2  C5  C3  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
 1C2  plan-1  C4   0.020
 1C2  plan-1  C5   0.020
 1C2  plan-1  O1   0.020
 1C2  plan-1  N1   0.020
 1C2  plan-1  C6   0.020
 1C2  plan-1  HN1  0.020
 1C2  plan-2  N3   0.020
 1C2  plan-2  C15  0.020
 1C2  plan-2  C16  0.020
 1C2  plan-2  C14  0.020
 1C2  plan-2  C13  0.020
 1C2  plan-2  C12  0.020
 1C2  plan-2  C3   0.020
 1C2  plan-2  C2   0.020
 1C2  plan-2  C1   0.020
 1C2  plan-2  H16  0.020
 1C2  plan-2  H14  0.020
 1C2  plan-2  H1   0.020
 1C2  plan-3  S1   0.020
 1C2  plan-3  N3   0.020
 1C2  plan-3  C15  0.020
 1C2  plan-3  HN3  0.020
 1C2  plan-4  N2   0.020
 1C2  plan-4  C7   0.020
 1C2  plan-4  O3   0.020
 1C2  plan-4  O2   0.020

