# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:15:48 2021
#   Inital geometry file: a 142 line input string
#   Ligand name: 3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)CCc3cccc(c3)C(O)=O
#
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
 UN7  UN7  '3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}benzoic acid'  ligand  55  32  .  2022-11-18  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UN7
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
 UN7  O53   O  OS    0  -0.704  41.8213  17.3604  11.6473
 UN7  S33   S  S     0   1.553  42.4847  15.9931  12.1021
 UN7  O51   O  OS    0  -0.634  42.0051  15.0290  11.1401
 UN7  O52   O  OS    0  -0.631  43.9059  16.1363  12.3063
 UN7  N9    N  NC1   0  -0.825  41.7864  15.8177  13.5990
 UN7  C5    C  CR6   0   0.258  42.3126  14.7734  14.4171
 UN7  C4    C  CR16  0  -0.248  43.4379  15.0168  15.1941
 UN7  C2    C  CR16  0  -0.315  41.6825  13.5383  14.4673
 UN7  C6    C  CR66  0   0.063  42.1740  12.5375  15.2946
 UN7  C3    C  CR66  0   0.092  43.3098  12.7691  16.0634
 UN7  C7    C  C     0  -0.495  43.7699  11.6662  16.9622
 UN7  C1    C  CR16  0  -0.322  43.9290  14.0121  16.0110
 UN7  C19   C  C     0  -0.332  41.5174  11.1862  15.2912
 UN7  N15   N  NR6   0  -0.509  41.6985  10.4430  16.5379
 UN7  C13   C  CR16  0  -0.246  42.5522  10.9837  17.5796
 UN7  C16   C  C     0   0.564  41.8396  11.9505  18.5283
 UN7  N27   N  NH1   0  -0.622  40.5231  12.0974  18.3707
 UN7  C28   C  CH3   0  -0.514  39.7397  12.9752  19.2080
 UN7  O26   O  O     0  -0.499  42.4776  12.5357  19.3935
 UN7  C20   C  C     0   0.589  41.1847   9.1901  16.6906
 UN7  O21   O  O     0  -0.484  41.3439   8.5525  17.7194
 UN7  C22   C  CH2   0  -0.598  40.4061   8.6308  15.5207
 UN7  C25   C  CH2   0  -0.501  39.8219   7.2499  15.8053
 UN7  C35   C  CR6   0   0.142  39.0617   6.7409  14.6124
 UN7  C39   C  CR16  0  -0.323  37.7094   7.0197  14.4621
 UN7  C42   C  CR6   0  -0.060  37.0032   6.5813  13.3442
 UN7  C46   C  C     0   0.533  35.5587   6.9112  13.2563
 UN7  O49   O  OH1   0  -0.594  34.9827   6.4357  12.1610
 UN7  O48   O  O     0  -0.439  34.9616   7.5466  14.0926
 UN7  C38   C  CR16  0  -0.280  37.6596   5.8518  12.3544
 UN7  C41   C  CR16  0  -0.225  39.0096   5.5707  12.4959
 UN7  C40   C  CR16  0  -0.297  39.7030   6.0108  13.6142
 UN7  H53   H  H     0   0.509  42.1024  18.1112  12.1972
 UN7  HN9   H  HNC1  0   0.427  40.7723  15.7953  13.5221
 UN7  H4    H  HCR6  0   0.268  43.9104  15.9893  15.1770
 UN7  H2    H  HCR6  0   0.266  40.7986  13.3587  13.8659
 UN7  H71   H  H     0   0.274  44.4212  12.0419  17.7495
 UN7  H72   H  H     0   0.277  44.3407  10.9196  16.4025
 UN7  H1    H  HCR6  0   0.259  44.7989  14.2008  16.6280
 UN7  H191  H  H     0   0.287  41.9339  10.6102  14.4587
 UN7  H192  H  H     0   0.273  40.4531  11.3154  15.0822
 UN7  H13   H  HCR6  0   0.309  42.8949  10.1493  18.1927
 UN7  H27   H  HNH1  0   0.410  40.0540  11.6013  17.6330
 UN7  H281  H  HCH3  0   0.239  39.9984  14.0227  19.0481
 UN7  H282  H  HCH3  0   0.252  38.6906  12.8396  18.9624
 UN7  H283  H  HCH3  0   0.241  39.8788  12.7456  20.2639
 UN7  H221  H  HCH2  0   0.284  41.0610   8.5863  14.6444
 UN7  H222  H  HCH2  0   0.282  39.6010   9.3195  15.2468
 UN7  H251  H  HCH2  0   0.255  39.1587   7.3021  16.6701
 UN7  H252  H  HCH2  0   0.256  40.6226   6.5532  16.0581
 UN7  H39   H  HCR6  0   0.258  37.1955   7.5832  15.2314
 UN7  H49   H  HOH1  0   0.488  34.0443   6.6760  12.1502
 UN7  H38   H  HCR6  0   0.267  37.1327   5.4982  11.4793
 UN7  H41   H  HCR6  0   0.265  39.5227   5.0022  11.7317
 UN7  H40   H  HCR6  0   0.259  40.7570   5.7794  13.7160

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
 UN7  O53  S33   single    1.586  0.020  1.586
 UN7  O53  H53   single    0.850  0.020  0.980
 UN7  S33  O51   double    1.444  0.020  1.444
 UN7  S33  O52   double    1.443  0.020  1.443
 UN7  S33  N9    single    1.661  0.020  1.661
 UN7  N9   C5    single    1.427  0.020  1.427
 UN7  N9   HN9   single    0.890  0.020  1.040
 UN7  C5   C4    aromatic  1.389  0.020  1.389
 UN7  C5   C2    aromatic  1.387  0.020  1.387
 UN7  C4   C1    aromatic  1.385  0.020  1.385
 UN7  C4   H4    single    0.930  0.020  1.080
 UN7  C2   C6    aromatic  1.388  0.020  1.388
 UN7  C2   H2    single    0.930  0.020  1.080
 UN7  C6   C3    aromatic  1.391  0.020  1.391
 UN7  C6   C19   single    1.502  0.020  1.502
 UN7  C3   C7    single    1.495  0.020  1.495
 UN7  C3   C1    aromatic  1.390  0.020  1.390
 UN7  C7   C13   single    1.526  0.020  1.526
 UN7  C7   H71   single    0.970  0.020  1.090
 UN7  C7   H72   single    0.970  0.020  1.090
 UN7  C1   H1    single    0.930  0.020  1.080
 UN7  C19  N15   single    1.463  0.020  1.463
 UN7  C19  H191  single    0.970  0.020  1.090
 UN7  C19  H192  single    0.970  0.020  1.090
 UN7  N15  C13   single    1.451  0.020  1.451
 UN7  N15  C20   single    1.363  0.020  1.363
 UN7  C13  C16   single    1.531  0.020  1.531
 UN7  C13  H13   single    0.970  0.020  1.090
 UN7  C16  N27   single    1.334  0.020  1.334
 UN7  C16  O26   double    1.224  0.020  1.224
 UN7  N27  C28   single    1.444  0.020  1.444
 UN7  N27  H27   single    0.860  0.020  1.020
 UN7  C28  H281  single    0.970  0.020  1.090
 UN7  C28  H282  single    0.970  0.020  1.090
 UN7  C28  H283  single    0.970  0.020  1.090
 UN7  C20  O21   double    1.221  0.020  1.221
 UN7  C20  C22   single    1.513  0.020  1.513
 UN7  C22  C25   single    1.526  0.020  1.526
 UN7  C22  H221  single    0.970  0.020  1.090
 UN7  C22  H222  single    0.970  0.020  1.090
 UN7  C25  C35   single    1.503  0.020  1.503
 UN7  C25  H251  single    0.970  0.020  1.090
 UN7  C25  H252  single    0.970  0.020  1.090
 UN7  C35  C39   aromatic  1.389  0.020  1.389
 UN7  C35  C40   aromatic  1.393  0.020  1.393
 UN7  C39  C42   aromatic  1.393  0.020  1.393
 UN7  C39  H39   single    0.930  0.020  1.080
 UN7  C42  C46   single    1.484  0.020  1.484
 UN7  C42  C38   aromatic  1.394  0.020  1.394
 UN7  C46  O49   single    1.326  0.020  1.326
 UN7  C46  O48   double    1.208  0.020  1.208
 UN7  O49  H49   single    0.850  0.020  0.980
 UN7  C38  C41   aromatic  1.386  0.020  1.386
 UN7  C38  H38   single    0.930  0.020  1.080
 UN7  C41  C40   aromatic  1.388  0.020  1.388
 UN7  C41  H41   single    0.930  0.020  1.080
 UN7  C40  H40   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
 UN7  H53   O53  S33   112.49  3.000
 UN7  N9    S33  O52   107.28  3.000
 UN7  N9    S33  O51   112.97  3.000
 UN7  O52   S33  O51   119.19  3.000
 UN7  N9    S33  O53   100.00  3.000
 UN7  O52   S33  O53   111.53  3.000
 UN7  O51   S33  O53   104.22  3.000
 UN7  HN9   N9   C5    113.25  3.000
 UN7  HN9   N9   S33   110.69  3.000
 UN7  C5    N9   S33   116.03  3.000
 UN7  C2    C5   C4    120.24  3.000
 UN7  C2    C5   N9    120.31  3.000
 UN7  C4    C5   N9    119.42  3.000
 UN7  H4    C4   C1    120.45  3.000
 UN7  H4    C4   C5    120.18  3.000
 UN7  C1    C4   C5    119.35  3.000
 UN7  H2    C2   C6    119.98  3.000
 UN7  H2    C2   C5    119.85  3.000
 UN7  C6    C2   C5    120.17  3.000
 UN7  C19   C6   C3    120.52  3.000
 UN7  C19   C6   C2    119.49  3.000
 UN7  C3    C6   C2    119.89  3.000
 UN7  C1    C3   C7    123.04  3.000
 UN7  C1    C3   C6    119.47  3.000
 UN7  C7    C3   C6    117.43  3.000
 UN7  H72   C7   H71   107.07  3.000
 UN7  H72   C7   C13   108.54  3.000
 UN7  H71   C7   C13   109.82  3.000
 UN7  H72   C7   C3    110.88  3.000
 UN7  H71   C7   C3    111.36  3.000
 UN7  C13   C7   C3    109.11  3.000
 UN7  H1    C1   C3    119.48  3.000
 UN7  H1    C1   C4    119.64  3.000
 UN7  C3    C1   C4    120.87  3.000
 UN7  H192  C19  H191  106.71  3.000
 UN7  H192  C19  N15   110.11  3.000
 UN7  H191  C19  N15   109.50  3.000
 UN7  H192  C19  C6    108.65  3.000
 UN7  H191  C19  C6    107.98  3.000
 UN7  N15   C19  C6    113.64  3.000
 UN7  C20   N15  C13   118.94  3.000
 UN7  C20   N15  C19   121.06  3.000
 UN7  C13   N15  C19   119.69  3.000
 UN7  H13   C13  C16   106.33  3.000
 UN7  H13   C13  N15   107.65  3.000
 UN7  C16   C13  N15   113.97  3.000
 UN7  H13   C13  C7    108.59  3.000
 UN7  C16   C13  C7    109.86  3.000
 UN7  N15   C13  C7    110.22  3.000
 UN7  O26   C16  N27   123.04  3.000
 UN7  O26   C16  C13   119.83  3.000
 UN7  N27   C16  C13   117.12  3.000
 UN7  H27   N27  C28   118.19  3.000
 UN7  H27   N27  C16   119.54  3.000
 UN7  C28   N27  C16   122.26  3.000
 UN7  H283  C28  H282  108.43  3.000
 UN7  H283  C28  H281  108.31  3.000
 UN7  H282  C28  H281  108.41  3.000
 UN7  H283  C28  N27   111.38  3.000
 UN7  H282  C28  N27   108.48  3.000
 UN7  H281  C28  N27   111.72  3.000
 UN7  C22   C20  O21   121.72  3.000
 UN7  C22   C20  N15   116.58  3.000
 UN7  O21   C20  N15   121.70  3.000
 UN7  H222  C22  H221  105.39  3.000
 UN7  H222  C22  C25   109.54  3.000
 UN7  H221  C22  C25   109.96  3.000
 UN7  H222  C22  C20   109.85  3.000
 UN7  H221  C22  C20   109.04  3.000
 UN7  C25   C22  C20   112.79  3.000
 UN7  H252  C25  H251  107.04  3.000
 UN7  H252  C25  C35   109.80  3.000
 UN7  H251  C25  C35   109.74  3.000
 UN7  H252  C25  C22   109.88  3.000
 UN7  H251  C25  C22   109.70  3.000
 UN7  C35   C25  C22   110.60  3.000
 UN7  C40   C35  C39   118.42  3.000
 UN7  C40   C35  C25   120.88  3.000
 UN7  C39   C35  C25   120.68  3.000
 UN7  H39   C39  C42   119.54  3.000
 UN7  H39   C39  C35   119.31  3.000
 UN7  C42   C39  C35   121.15  3.000
 UN7  C38   C42  C46   122.18  3.000
 UN7  C38   C42  C39   119.72  3.000
 UN7  C46   C42  C39   118.10  3.000
 UN7  O48   C46  O49   123.08  3.000
 UN7  O48   C46  C42   123.84  3.000
 UN7  O49   C46  C42   113.08  3.000
 UN7  H49   O49  C46   109.95  3.000
 UN7  H38   C38  C41   119.41  3.000
 UN7  H38   C38  C42   121.10  3.000
 UN7  C41   C38  C42   119.49  3.000
 UN7  H41   C41  C40   119.93  3.000
 UN7  H41   C41  C38   119.76  3.000
 UN7  C40   C41  C38   120.31  3.000
 UN7  H40   C40  C41   119.60  3.000
 UN7  H40   C40  C35   119.49  3.000
 UN7  C41   C40  C35   120.91  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
 UN7  CONST_01  C3    C1   C4   C5      0.00   0.0  0
 UN7  CONST_02  C3    C6   C2   C5      0.00   0.0  0
 UN7  CONST_03  C6    C2   C5   C4      0.00   0.0  0
 UN7  CONST_04  C6    C3   C1   C4      0.00   0.0  0
 UN7  CONST_05  C1    C4   C5   C2      0.00   0.0  0
 UN7  CONST_06  C1    C3   C6   C2      0.00   0.0  0
 UN7  CONST_07  C38   C42  C39  C35     0.00   0.0  0
 UN7  CONST_08  C38   C41  C40  C35     0.00   0.0  0
 UN7  CONST_09  C41   C40  C35  C39     0.00   0.0  0
 UN7  CONST_10  C41   C38  C42  C39     0.00   0.0  0
 UN7  CONST_11  C40   C35  C39  C42     0.00   0.0  0
 UN7  CONST_12  C40   C41  C38  C42     0.00   0.0  0
 UN7  CONST_13  C1    C4   C5   N9    180.00   0.0  0
 UN7  CONST_14  C6    C2   C5   N9    180.00   0.0  0
 UN7  CONST_15  C42   C39  C35  C25   180.00   0.0  0
 UN7  CONST_16  C41   C40  C35  C25   180.00   0.0  0
 UN7  CONST_17  C46   C42  C39  C35   180.00   0.0  0
 UN7  CONST_18  C41   C38  C42  C46   180.00   0.0  0
 UN7  CONST_19  H1    C1   C4   C5    180.00   0.0  0
 UN7  CONST_20  H2    C2   C5   C4    180.00   0.0  0
 UN7  CONST_21  H4    C4   C5   C2    180.00   0.0  0
 UN7  CONST_22  H41   C41  C40  C35   180.00   0.0  0
 UN7  CONST_23  H40   C40  C35  C39   180.00   0.0  0
 UN7  CONST_24  H38   C38  C42  C39   180.00   0.0  0
 UN7  CONST_25  H39   C39  C42  C38   180.00   0.0  0
 UN7  CONST_26  O21   C20  N15  C19   180.00   0.0  0
 UN7  CONST_27  C22   C20  N15  C19     0.00   0.0  0
 UN7  CONST_28  O21   C20  N15  C13     0.00   0.0  0
 UN7  CONST_29  C22   C20  N15  C13   180.00   0.0  0
 UN7  CONST_33  C28   N27  C16  C13   180.00   0.0  0
 UN7  CONST_34  H27   N27  C16  C13     0.00   0.0  0
 UN7  CONST_35  H49   O49  C46  C42   180.00   0.0  0
 UN7  CONST_36  O26   C16  N27  C28     0.00   0.0  0
 UN7  Var_01    N15   C19  C6   C2   -154.65  30.0  1
 UN7  Var_02    C13   C7   C3   C6    -38.84  30.0  1
 UN7  Var_03    C13   N15  C19  C6     -5.31  30.0  1
 UN7  Var_04    C39   C35  C25  C22   -89.38  30.0  2
 UN7  Var_05    O49   C46  C42  C39  -179.38  30.0  2
 UN7  Var_06    C5    N9   S33  O53  -170.61  30.0  3
 UN7  Var_07    C25   C22  C20  N15  -177.62  30.0  3
 UN7  Var_08    C35   C25  C22  C20  -179.92  30.0  3
 UN7  Var_09    H281  C28  N27  C16    66.87  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
 UN7  chir_01  C13  C7  N15  C16  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
 UN7  plan-1  C25  0.020
 UN7  plan-1  C35  0.020
 UN7  plan-1  C39  0.020
 UN7  plan-1  C42  0.020
 UN7  plan-1  C46  0.020
 UN7  plan-1  C38  0.020
 UN7  plan-1  C41  0.020
 UN7  plan-1  C40  0.020
 UN7  plan-1  H39  0.020
 UN7  plan-1  H38  0.020
 UN7  plan-1  H41  0.020
 UN7  plan-1  H40  0.020
 UN7  plan-2  N9   0.020
 UN7  plan-2  C5   0.020
 UN7  plan-2  C4   0.020
 UN7  plan-2  C2   0.020
 UN7  plan-2  C6   0.020
 UN7  plan-2  C3   0.020
 UN7  plan-2  C7   0.020
 UN7  plan-2  C1   0.020
 UN7  plan-2  C19  0.020
 UN7  plan-2  H4   0.020
 UN7  plan-2  H2   0.020
 UN7  plan-2  H1   0.020
 UN7  plan-3  C13  0.020
 UN7  plan-3  C16  0.020
 UN7  plan-3  N27  0.020
 UN7  plan-3  C28  0.020
 UN7  plan-3  O26  0.020
 UN7  plan-3  H27  0.020
 UN7  plan-4  C19  0.020
 UN7  plan-4  N15  0.020
 UN7  plan-4  C13  0.020
 UN7  plan-4  C20  0.020
 UN7  plan-4  O21  0.020
 UN7  plan-4  C22  0.020
 UN7  plan-5  S33  0.020
 UN7  plan-5  N9   0.020
 UN7  plan-5  C5   0.020
 UN7  plan-5  HN9  0.020
 UN7  plan-6  C42  0.020
 UN7  plan-6  C46  0.020
 UN7  plan-6  O49  0.020
 UN7  plan-6  O48  0.020
 UN7  plan-6  H49  0.020

