# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 14:25:31 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  49  26  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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    0  -0.709  -10.2575  47.0896  46.2244
 1C2  S1    S  S     0   1.562   -9.0450  47.6053  47.1322
 1C2  O4    O  OS    0  -0.638   -8.2829  46.4095  47.3823
 1C2  O5    O  OS    0  -0.642   -8.4477  48.7666  46.5178
 1C2  N3    N  NC1   0  -0.827   -9.7036  48.1036  48.5536
 1C2  C15   C  CR6   0   0.271  -10.3630  47.1404  49.3703
 1C2  C16   C  CR16  0  -0.250   -9.6091  46.3579  50.2346
 1C2  C14   C  CR16  0  -0.314  -11.7441  47.0069  49.3291
 1C2  C13   C  CR6   0   0.046  -12.3788  46.0866  50.1517
 1C2  C12   C  CH2   0  -0.313  -13.8659  45.8886  50.0554
 1C2  N2    N  NT    0  -0.534  -14.4665  45.4726  51.3258
 1C2  C7    C  C     0   0.784  -15.8091  45.2506  51.4258
 1C2  O3    O  O     0  -0.513  -16.3480  44.8578  52.4408
 1C2  O2    O  O2    0  -0.494  -16.4208  45.5309  50.2851
 1C2  C8    C  CT    0   0.190  -17.8528  45.3561  50.0921
 1C2  C11   C  CH3   0  -0.656  -18.0538  45.7711  48.6404
 1C2  C10   C  CH3   0  -0.670  -18.6426  46.2810  51.0088
 1C2  C9    C  CH3   0  -0.673  -18.2508  43.8968  50.2740
 1C2  C4    C  CH1   0  -0.238  -13.6209  45.0670  52.4313
 1C2  C5    C  C     0   0.563  -13.2058  46.2138  53.3550
 1C2  O1    O  O     0  -0.502  -12.4551  45.9947  54.2973
 1C2  N1    N  NH1   0  -0.620  -13.7042  47.4212  53.0868
 1C2  C6    C  CH3   0  -0.514  -13.3935  48.5787  53.8914
 1C2  C3    C  CH2   0  -0.498  -12.3762  44.3552  51.9043
 1C2  C2    C  CR6   0   0.097  -11.6262  45.2912  51.0119
 1C2  C1    C  CR16  0  -0.324  -10.2459  45.4387  51.0521
 1C2  HO6   H  H     0   0.503  -10.7801  47.8226  45.8589
 1C2  HN3   H  HNC1  0   0.431  -10.1782  48.9976  48.4658
 1C2  H16   H  HCR6  0   0.268   -8.5364  46.4854  50.2842
 1C2  H14   H  HCR6  0   0.263  -12.3264  47.6271  48.6570
 1C2  H121  H  HCH2  0   0.277  -14.0599  45.1303  49.2898
 1C2  H122  H  HCH2  0   0.269  -14.3308  46.8124  49.7091
 1C2  H111  H  HCH3  0   0.238  -17.4745  45.1427  47.9625
 1C2  H112  H  HCH3  0   0.231  -19.1054  45.6737  48.3708
 1C2  H113  H  HCH3  0   0.238  -17.7620  46.8100  48.4812
 1C2  H101  H  HCH3  0   0.235  -18.3220  47.3173  50.8903
 1C2  H102  H  HCH3  0   0.236  -19.6982  46.2305  50.7386
 1C2  H103  H  HCH3  0   0.247  -18.5539  46.0054  52.0570
 1C2  H91   H  HCH3  0   0.247  -18.1766  43.5687  51.3083
 1C2  H92   H  HCH3  0   0.237  -19.2866  43.7692  49.9584
 1C2  H93   H  HCH3  0   0.237  -17.6352  43.2419  49.6554
 1C2  H4    H  HCH1  0   0.309  -14.1820  44.3672  53.0518
 1C2  HN1   H  HNH1  0   0.410  -14.3179  47.5373  52.2992
 1C2  H61   H  HCH3  0   0.239  -12.3232  48.7869  53.8960
 1C2  H62   H  HCH3  0   0.251  -13.9082  49.4375  53.4711
 1C2  H63   H  HCH3  0   0.240  -13.7212  48.4511  54.9234
 1C2  H31   H  HCH2  0   0.277  -12.6927  43.4621  51.3575
 1C2  H32   H  HCH2  0   0.275  -11.7615  44.0166  52.7367
 1C2  H1    H  HCR6  0   0.259   -9.6623  44.8378  51.7382

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    single    1.600  0.020  1.600
 1C2  O6   HO6   single    0.850  0.020  0.980
 1C2  S1   O4    double    1.440  0.020  1.440
 1C2  S1   O5    double    1.443  0.020  1.443
 1C2  S1   N3    single    1.644  0.020  1.644
 1C2  N3   C15   single    1.425  0.020  1.425
 1C2  N3   HN3   single    0.890  0.020  1.040
 1C2  C15  C16   aromatic  1.388  0.020  1.388
 1C2  C15  C14   aromatic  1.388  0.020  1.388
 1C2  C16  C1    aromatic  1.385  0.020  1.385
 1C2  C16  H16   single    0.930  0.020  1.080
 1C2  C14  C13   aromatic  1.388  0.020  1.388
 1C2  C14  H14   single    0.930  0.020  1.080
 1C2  C13  C12   single    1.503  0.020  1.503
 1C2  C13  C2    aromatic  1.393  0.020  1.393
 1C2  C12  N2    single    1.465  0.020  1.465
 1C2  C12  H121  single    0.970  0.020  1.090
 1C2  C12  H122  single    0.970  0.020  1.090
 1C2  N2   C7    single    1.365  0.020  1.365
 1C2  N2   C4    single    1.450  0.020  1.450
 1C2  C7   O3    double    1.214  0.020  1.214
 1C2  C7   O2    single    1.324  0.020  1.324
 1C2  O2   C8    single    1.455  0.020  1.455
 1C2  C8   C11   single    1.523  0.020  1.523
 1C2  C8   C10   single    1.523  0.020  1.523
 1C2  C8   C9    single    1.523  0.020  1.523
 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    1.530  0.020  1.530
 1C2  C4   C3    single    1.528  0.020  1.528
 1C2  C4   H4    single    0.970  0.020  1.090
 1C2  C5   O1    double    1.224  0.020  1.224
 1C2  C5   N1    single    1.333  0.020  1.333
 1C2  N1   C6    single    1.444  0.020  1.444
 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  1.389  0.020  1.389
 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  HO6   O6   S1    112.21  3.000
 1C2  N3    S1   O5    106.85  3.000
 1C2  N3    S1   O4    108.28  3.000
 1C2  O5    S1   O4    121.55  3.000
 1C2  N3    S1   O6    106.54  3.000
 1C2  O5    S1   O6    109.35  3.000
 1C2  O4    S1   O6    103.41  3.000
 1C2  HN3   N3   C15   115.36  3.000
 1C2  HN3   N3   S1    112.28  3.000
 1C2  C15   N3   S1    118.44  3.000
 1C2  C14   C15  C16   120.30  3.000
 1C2  C14   C15  N3    120.57  3.000
 1C2  C16   C15  N3    119.11  3.000
 1C2  H16   C16  C1    120.48  3.000
 1C2  H16   C16  C15   120.05  3.000
 1C2  C1    C16  C15   119.45  3.000
 1C2  H14   C14  C13   120.07  3.000
 1C2  H14   C14  C15   119.85  3.000
 1C2  C13   C14  C15   120.08  3.000
 1C2  C2    C13  C12   119.93  3.000
 1C2  C2    C13  C14   119.84  3.000
 1C2  C12   C13  C14   120.12  3.000
 1C2  H122  C12  H121  106.80  3.000
 1C2  H122  C12  N2    109.94  3.000
 1C2  H121  C12  N2    109.69  3.000
 1C2  H122  C12  C13   109.29  3.000
 1C2  H121  C12  C13   108.14  3.000
 1C2  N2    C12  C13   112.79  3.000
 1C2  C4    N2   C7    118.20  3.000
 1C2  C4    N2   C12   120.09  3.000
 1C2  C7    N2   C12   120.86  3.000
 1C2  O2    C7   O3    125.69  3.000
 1C2  O2    C7   N2    110.91  3.000
 1C2  O3    C7   N2    123.40  3.000
 1C2  C8    O2   C7    122.91  3.000
 1C2  C9    C8   C10   111.98  3.000
 1C2  C9    C8   C11   109.90  3.000
 1C2  C10   C8   C11   109.86  3.000
 1C2  C9    C8   O2    110.87  3.000
 1C2  C10   C8   O2    110.94  3.000
 1C2  C11   C8   O2    102.92  3.000
 1C2  H113  C11  H112  107.88  3.000
 1C2  H113  C11  H111  108.41  3.000
 1C2  H112  C11  H111  107.89  3.000
 1C2  H113  C11  C8    111.30  3.000
 1C2  H112  C11  C8    109.80  3.000
 1C2  H111  C11  C8    111.43  3.000
 1C2  H103  C10  H102  107.82  3.000
 1C2  H103  C10  H101  108.75  3.000
 1C2  H102  C10  H101  107.54  3.000
 1C2  H103  C10  C8    112.58  3.000
 1C2  H102  C10  C8    108.94  3.000
 1C2  H101  C10  C8    111.04  3.000
 1C2  H93   C9   H92   107.55  3.000
 1C2  H93   C9   H91   108.64  3.000
 1C2  H92   C9   H91   107.75  3.000
 1C2  H93   C9   C8    111.09  3.000
 1C2  H92   C9   C8    109.01  3.000
 1C2  H91   C9   C8    112.63  3.000
 1C2  H4    C4   C3    108.45  3.000
 1C2  H4    C4   C5    106.08  3.000
 1C2  C3    C4   C5    109.66  3.000
 1C2  H4    C4   N2    108.26  3.000
 1C2  C3    C4   N2    110.04  3.000
 1C2  C5    C4   N2    114.14  3.000
 1C2  N1    C5   O1    123.09  3.000
 1C2  N1    C5   C4    117.12  3.000
 1C2  O1    C5   C4    119.79  3.000
 1C2  HN1   N1   C6    118.39  3.000
 1C2  HN1   N1   C5    119.37  3.000
 1C2  C6    N1   C5    122.24  3.000
 1C2  H63   C6   H62   108.45  3.000
 1C2  H63   C6   H61   108.26  3.000
 1C2  H62   C6   H61   108.42  3.000
 1C2  H63   C6   N1    111.66  3.000
 1C2  H62   C6   N1    108.45  3.000
 1C2  H61   C6   N1    111.52  3.000
 1C2  H32   C3   H31   106.95  3.000
 1C2  H32   C3   C2    111.58  3.000
 1C2  H31   C3   C2    110.98  3.000
 1C2  H32   C3   C4    109.95  3.000
 1C2  H31   C3   C4    108.48  3.000
 1C2  C2    C3   C4    108.85  3.000
 1C2  C1    C2   C3    123.23  3.000
 1C2  C1    C2   C13   119.63  3.000
 1C2  C3    C2   C13   117.08  3.000
 1C2  H1    C1   C2    119.67  3.000
 1C2  H1    C1   C16   119.63  3.000
 1C2  C2    C1   C16   120.69  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_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  -150.64  30.0  1
 1C2  Var_02    C4    N2   C12  C13   -10.96  30.0  1
 1C2  Var_03    C4    C3   C2   C13   -40.53  30.0  1
 1C2  Var_04    O3    C7   N2   C12   177.18  30.0  2
 1C2  Var_05    C15   N3   S1   O6     63.29  30.0  3
 1C2  Var_06    C11   C8   O2   C7   -178.62  30.0  3
 1C2  Var_07    H111  C11  C8   O2     60.08  30.0  3
 1C2  Var_08    H101  C10  C8   O2     53.62  30.0  3
 1C2  Var_09    H91   C9   C8   O2     70.06  30.0  3
 1C2  Var_10    H61   C6   N1   C5     60.24  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

