# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 18:54:56 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: (3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}phenyl)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)CCc3cccc(N[S](O)(=O)=O)c3
#
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
 UN5  UN5  '(3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}phenyl)sulfamic acid'  ligand  58  34  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UN5
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
 UN5  O8    O  O     0  -0.495   2.1910   5.2930  -1.4683
 UN5  C9    C  C     0   0.582   1.9008   4.7548  -0.4110
 UN5  N4    N  NH1   0  -0.624   1.3297   5.4054   0.6095
 UN5  C20   C  CH3   0  -0.514   0.8779   6.7707   0.4938
 UN5  C8    C  CH1   0  -0.259   2.3049   3.3147  -0.1093
 UN5  N2    N  NT    0  -0.476   1.2649   2.5352   0.5499
 UN5  C11   C  CH2   0  -0.391   1.8366   1.3793   1.2131
 UN5  C6    C  CR6   0   0.046   2.6293   0.5484   0.2317
 UN5  C2    C  CR16  0  -0.314   2.9076  -0.7806   0.5290
 UN5  C5    C  CR6   0   0.287   3.6196  -1.5687  -0.3607
 UN5  N1    N  NC1   0  -0.839   3.8429  -2.9449  -0.0760
 UN5  S1    S  S     0   1.560   5.3267  -3.4529   0.3888
 UN5  O3    O  OS    0  -0.712   5.5125  -2.6524   1.7629
 UN5  O2    O  OS    0  -0.640   5.2209  -4.8641   0.6712
 UN5  O1    O  OS    0  -0.636   6.3142  -2.9784  -0.5516
 UN5  C4    C  CR16  0  -0.253   4.0751  -1.0259  -1.5558
 UN5  C3    C  CR6   0   0.101   3.0990   1.1108  -0.9571
 UN5  C7    C  CH2   0  -0.488   2.8307   2.5532  -1.3153
 UN5  C1    C  CR16  0  -0.305   3.8213   0.3051  -1.8348
 UN5  C10   C  C     0   0.590   0.0173   2.5137  -0.0062
 UN5  O4    O  O     0  -0.469  -0.2900   3.3009  -0.8846
 UN5  C12   C  CH2   0  -0.596  -0.9697   1.5062   0.5416
 UN5  C13   C  CH2   0  -0.504  -2.4092   1.8019   0.1255
 UN5  C14   C  CR6   0   0.129  -3.3354   0.7508   0.6709
 UN5  C16   C  CR16  0  -0.304  -3.7999   0.8201   1.9822
 UN5  C19   C  CR16  0  -0.238  -4.6067  -0.1829   2.4979
 UN5  C15   C  CR16  0  -0.284  -4.9614  -1.2768   1.7214
 UN5  C18   C  CR6   0   0.322  -4.5216  -1.3385   0.4054
 UN5  C17   C  CR16  0  -0.357  -3.7179  -0.3301  -0.1146
 UN5  N3    N  NC1   0  -0.840  -4.8474  -2.4523  -0.4148
 UN5  S2    S  S     0   1.562  -6.3983  -2.7361  -0.8632
 UN5  O5    O  OS    0  -0.713  -6.7805  -1.3540  -1.5728
 UN5  O6    O  OS    0  -0.638  -6.3555  -3.7822  -1.8556
 UN5  O7    O  OS    0  -0.635  -7.2292  -2.8883   0.3077
 UN5  HN4   H  HNH1  0   0.401   1.0754   4.8899   1.4359
 UN5  H201  H  HCH3  0   0.249   0.5162   7.0972   1.4645
 UN5  H202  H  HCH3  0   0.238   1.6893   7.4320   0.1916
 UN5  H203  H  HCH3  0   0.234   0.0655   6.8736  -0.2282
 UN5  H8    H  HCH1  0   0.306   3.1173   3.3939   0.6235
 UN5  H111  H  HCH2  0   0.291   1.0648   0.7769   1.6856
 UN5  H112  H  HCH2  0   0.288   2.4841   1.7304   2.0214
 UN5  H2    H  HCR6  0   0.266   2.5506  -1.2100   1.4588
 UN5  HN1   H  HNC1  0   0.433   3.1004  -3.4080   0.4387
 UN5  HO3   H  H     0   0.506   6.4440  -2.6223   2.0398
 UN5  H4    H  HCR6  0   0.269   4.6100  -1.6390  -2.2676
 UN5  H71   H  HCH2  0   0.266   2.1152   2.6020  -2.1402
 UN5  H72   H  HCH2  0   0.271   3.7513   3.0161  -1.6739
 UN5  H1    H  HCR6  0   0.257   4.1839   0.7278  -2.7641
 UN5  H121  H  HCH2  0   0.285  -0.6825   0.5100   0.1877
 UN5  H122  H  HCH2  0   0.281  -0.9030   1.4689   1.6313
 UN5  H131  H  HCH2  0   0.257  -2.7043   2.7844   0.4991
 UN5  H132  H  HCH2  0   0.256  -2.4850   1.8369  -0.9617
 UN5  H16   H  HCR6  0   0.253  -3.5215   1.6605   2.6068
 UN5  H19   H  HCR6  0   0.262  -4.9530  -0.1223   3.5212
 UN5  H15   H  HCR6  0   0.271  -5.5587  -2.0719   2.1435
 UN5  H17   H  HCR6  0   0.266  -3.3831  -0.3932  -1.1442
 UN5  HN3   H  HNC1  0   0.434  -4.1994  -2.6200  -1.1780
 UN5  HO5   H  H     0   0.507  -7.7321  -1.1656  -1.5106

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
 UN5  O8   C9    double    1.221  0.020  1.221
 UN5  C9   N4    single    1.338  0.020  1.338
 UN5  C9   C8    single    1.526  0.020  1.526
 UN5  N4   C20   single    1.443  0.020  1.443
 UN5  N4   HN4   single    0.860  0.020  1.020
 UN5  C20  H201  single    0.970  0.020  1.090
 UN5  C20  H202  single    0.970  0.020  1.090
 UN5  C20  H203  single    0.970  0.020  1.090
 UN5  C8   N2    single    1.457  0.020  1.457
 UN5  C8   C7    single    1.520  0.020  1.520
 UN5  C8   H8    single    0.970  0.020  1.090
 UN5  N2   C11   single    1.450  0.020  1.450
 UN5  N2   C10   single    1.366  0.020  1.366
 UN5  C11  C6    single    1.511  0.020  1.511
 UN5  C11  H111  single    0.970  0.020  1.090
 UN5  C11  H112  single    0.970  0.020  1.090
 UN5  C6   C2    aromatic  1.390  0.020  1.390
 UN5  C6   C3    aromatic  1.397  0.020  1.397
 UN5  C2   C5    aromatic  1.386  0.020  1.386
 UN5  C2   H2    single    0.930  0.020  1.080
 UN5  C5   N1    single    1.423  0.020  1.423
 UN5  C5   C4    aromatic  1.389  0.020  1.389
 UN5  N1   S1    single    1.636  0.020  1.636
 UN5  N1   HN1   single    0.890  0.020  1.040
 UN5  S1   O3    single    1.601  0.020  1.601
 UN5  S1   O2    double    1.443  0.020  1.443
 UN5  S1   O1    double    1.444  0.020  1.444
 UN5  O3   HO3   single    0.850  0.020  0.980
 UN5  C4   C1    aromatic  1.383  0.020  1.383
 UN5  C4   H4    single    0.930  0.020  1.080
 UN5  C3   C7    single    1.510  0.020  1.510
 UN5  C3   C1    aromatic  1.393  0.020  1.393
 UN5  C7   H71   single    0.970  0.020  1.090
 UN5  C7   H72   single    0.970  0.020  1.090
 UN5  C1   H1    single    0.930  0.020  1.080
 UN5  C10  O4    double    1.219  0.020  1.219
 UN5  C10  C12   single    1.513  0.020  1.513
 UN5  C12  C13   single    1.527  0.020  1.527
 UN5  C12  H121  single    0.970  0.020  1.090
 UN5  C12  H122  single    0.970  0.020  1.090
 UN5  C13  C14   single    1.503  0.020  1.503
 UN5  C13  H131  single    0.970  0.020  1.090
 UN5  C13  H132  single    0.970  0.020  1.090
 UN5  C14  C16   aromatic  1.393  0.020  1.393
 UN5  C14  C17   aromatic  1.390  0.020  1.390
 UN5  C16  C19   aromatic  1.387  0.020  1.387
 UN5  C16  H16   single    0.930  0.020  1.080
 UN5  C19  C15   aromatic  1.388  0.020  1.388
 UN5  C19  H19   single    0.930  0.020  1.080
 UN5  C15  C18   aromatic  1.389  0.020  1.389
 UN5  C15  H15   single    0.930  0.020  1.080
 UN5  C18  C17   aromatic  1.390  0.020  1.390
 UN5  C18  N3    single    1.421  0.020  1.421
 UN5  C17  H17   single    0.930  0.020  1.080
 UN5  N3   S2    single    1.639  0.020  1.639
 UN5  N3   HN3   single    0.890  0.020  1.040
 UN5  S2   O5    single    1.600  0.020  1.600
 UN5  S2   O6    double    1.443  0.020  1.443
 UN5  S2   O7    double    1.444  0.020  1.444
 UN5  O5   HO5   single    0.850  0.020  0.980

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
 UN5  C8    C9   N4    114.90  3.000
 UN5  C8    C9   O8    121.61  3.000
 UN5  N4    C9   O8    123.19  3.000
 UN5  HN4   N4   C20   118.12  3.000
 UN5  HN4   N4   C9    119.01  3.000
 UN5  C20   N4   C9    122.18  3.000
 UN5  H203  C20  H202  108.28  3.000
 UN5  H203  C20  H201  108.35  3.000
 UN5  H202  C20  H201  108.27  3.000
 UN5  H203  C20  N4    112.04  3.000
 UN5  H202  C20  N4    111.31  3.000
 UN5  H201  C20  N4    108.48  3.000
 UN5  H8    C8   C7    108.06  3.000
 UN5  H8    C8   N2    105.36  3.000
 UN5  C7    C8   N2    109.74  3.000
 UN5  H8    C8   C9    105.07  3.000
 UN5  C7    C8   C9    114.05  3.000
 UN5  N2    C8   C9    113.91  3.000
 UN5  C10   N2   C11   122.26  3.000
 UN5  C10   N2   C8    118.42  3.000
 UN5  C11   N2   C8    110.60  3.000
 UN5  H112  C11  H111  106.08  3.000
 UN5  H112  C11  C6    110.25  3.000
 UN5  H111  C11  C6    110.49  3.000
 UN5  H112  C11  N2    108.40  3.000
 UN5  H111  C11  N2    111.14  3.000
 UN5  C6    C11  N2    110.38  3.000
 UN5  C3    C6   C2    119.98  3.000
 UN5  C3    C6   C11   120.53  3.000
 UN5  C2    C6   C11   119.48  3.000
 UN5  H2    C2   C5    119.63  3.000
 UN5  H2    C2   C6    119.73  3.000
 UN5  C5    C2   C6    120.63  3.000
 UN5  C4    C5   N1    119.90  3.000
 UN5  C4    C5   C2    119.91  3.000
 UN5  N1    C5   C2    120.15  3.000
 UN5  HN1   N1   S1    112.19  3.000
 UN5  HN1   N1   C5    115.33  3.000
 UN5  S1    N1   C5    119.97  3.000
 UN5  O1    S1   O2    119.93  3.000
 UN5  O1    S1   O3    108.38  3.000
 UN5  O2    S1   O3    109.24  3.000
 UN5  O1    S1   N1    109.47  3.000
 UN5  O2    S1   N1    107.03  3.000
 UN5  O3    S1   N1    101.18  3.000
 UN5  HO3   O3   S1    111.78  3.000
 UN5  H4    C4   C1    120.24  3.000
 UN5  H4    C4   C5    120.46  3.000
 UN5  C1    C4   C5    119.29  3.000
 UN5  C1    C3   C7    119.67  3.000
 UN5  C1    C3   C6    118.54  3.000
 UN5  C7    C3   C6    121.79  3.000
 UN5  H72   C7   H71   106.58  3.000
 UN5  H72   C7   C3    109.47  3.000
 UN5  H71   C7   C3    109.75  3.000
 UN5  H72   C7   C8    109.88  3.000
 UN5  H71   C7   C8    110.48  3.000
 UN5  C3    C7   C8    110.60  3.000
 UN5  H1    C1   C3    119.22  3.000
 UN5  H1    C1   C4    119.14  3.000
 UN5  C3    C1   C4    121.63  3.000
 UN5  C12   C10  O4    121.77  3.000
 UN5  C12   C10  N2    117.31  3.000
 UN5  O4    C10  N2    120.90  3.000
 UN5  H122  C12  H121  105.97  3.000
 UN5  H122  C12  C13   109.63  3.000
 UN5  H121  C12  C13   109.58  3.000
 UN5  H122  C12  C10   110.13  3.000
 UN5  H121  C12  C10   108.51  3.000
 UN5  C13   C12  C10   112.78  3.000
 UN5  H132  C13  H131  107.07  3.000
 UN5  H132  C13  C14   109.96  3.000
 UN5  H131  C13  C14   109.79  3.000
 UN5  H132  C13  C12   110.08  3.000
 UN5  H131  C13  C12   109.62  3.000
 UN5  C14   C13  C12   110.27  3.000
 UN5  C17   C14  C16   118.62  3.000
 UN5  C17   C14  C13   120.55  3.000
 UN5  C16   C14  C13   120.81  3.000
 UN5  H16   C16  C19   119.75  3.000
 UN5  H16   C16  C14   119.71  3.000
 UN5  C19   C16  C14   120.54  3.000
 UN5  H19   C19  C15   119.44  3.000
 UN5  H19   C19  C16   119.83  3.000
 UN5  C15   C19  C16   120.72  3.000
 UN5  H15   C15  C18   120.83  3.000
 UN5  H15   C15  C19   120.20  3.000
 UN5  C18   C15  C19   118.97  3.000
 UN5  N3    C18  C17   119.02  3.000
 UN5  N3    C18  C15   120.60  3.000
 UN5  C17   C18  C15   120.34  3.000
 UN5  H17   C17  C18   119.43  3.000
 UN5  H17   C17  C14   119.79  3.000
 UN5  C18   C17  C14   120.78  3.000
 UN5  HN3   N3   S2    111.70  3.000
 UN5  HN3   N3   C18   114.65  3.000
 UN5  S2    N3   C18   120.70  3.000
 UN5  O7    S2   O6    119.90  3.000
 UN5  O7    S2   O5    108.25  3.000
 UN5  O6    S2   O5    109.18  3.000
 UN5  O7    S2   N3    109.93  3.000
 UN5  O6    S2   N3    106.60  3.000
 UN5  O5    S2   N3    101.41  3.000
 UN5  HO5   O5   S2    111.89  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
 UN5  CONST_01  C4    C5   C2   C6      0.00   0.0  0
 UN5  CONST_02  C4    C1   C3   C6      0.00   0.0  0
 UN5  CONST_03  C1    C3   C6   C2      0.00   0.0  0
 UN5  CONST_04  C1    C4   C5   C2      0.00   0.0  0
 UN5  CONST_05  C3    C6   C2   C5      0.00   0.0  0
 UN5  CONST_06  C3    C1   C4   C5      0.00   0.0  0
 UN5  CONST_07  C15   C19  C16  C14     0.00   0.0  0
 UN5  CONST_08  C15   C18  C17  C14     0.00   0.0  0
 UN5  CONST_09  C18   C17  C14  C16     0.00   0.0  0
 UN5  CONST_10  C18   C15  C19  C16     0.00   0.0  0
 UN5  CONST_11  C17   C14  C16  C19     0.00   0.0  0
 UN5  CONST_12  C17   C18  C15  C19     0.00   0.0  0
 UN5  CONST_13  N1    C5   C2   C6    180.00   0.0  0
 UN5  CONST_14  C1    C4   C5   N1    180.00   0.0  0
 UN5  CONST_15  C19   C16  C14  C13   180.00   0.0  0
 UN5  CONST_16  C18   C17  C14  C13   180.00   0.0  0
 UN5  CONST_17  N3    C18  C17  C14   180.00   0.0  0
 UN5  CONST_18  N3    C18  C15  C19   180.00   0.0  0
 UN5  CONST_19  H2    C2   C6   C11     0.00   0.0  0
 UN5  CONST_20  H1    C1   C3   C6    180.00   0.0  0
 UN5  CONST_21  H4    C4   C5   C2    180.00   0.0  0
 UN5  CONST_22  H19   C19  C16  C14   180.00   0.0  0
 UN5  CONST_23  H17   C17  C14  C16   180.00   0.0  0
 UN5  CONST_24  H15   C15  C19  C16   180.00   0.0  0
 UN5  CONST_25  H16   C16  C19  C15   180.00   0.0  0
 UN5  CONST_26  O4    C10  N2   C8      0.00   0.0  0
 UN5  CONST_27  C12   C10  N2   C8    180.00   0.0  0
 UN5  CONST_36  C8    C9   N4   C20   180.00   0.0  0
 UN5  CONST_37  HN4   N4   C9   C8      0.00   0.0  0
 UN5  CONST_38  C20   N4   C9   O8      0.00   0.0  0
 UN5  Var_01    C6    C11  N2   C8    -55.52  30.0  1
 UN5  Var_02    C6    C3   C7   C8     13.02  30.0  1
 UN5  Var_03    C2    C6   C11  N2   -160.14  30.0  1
 UN5  Var_04    C16   C14  C13  C12    82.15  30.0  2
 UN5  Var_05    C13   C12  C10  N2    164.90  30.0  3
 UN5  Var_06    O3    S1   N1   C5     62.65  30.0  3
 UN5  Var_07    C14   C13  C12  C10   178.62  30.0  3
 UN5  Var_08    O5    S2   N3   C18    56.33  30.0  3
 UN5  Var_09    H201  C20  N4   C9   -176.17  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
 UN5  chir_01  C8  C9  N2  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
 UN5  plan-1  C13  0.020
 UN5  plan-1  C14  0.020
 UN5  plan-1  C16  0.020
 UN5  plan-1  C19  0.020
 UN5  plan-1  C15  0.020
 UN5  plan-1  C18  0.020
 UN5  plan-1  C17  0.020
 UN5  plan-1  N3   0.020
 UN5  plan-1  H16  0.020
 UN5  plan-1  H19  0.020
 UN5  plan-1  H15  0.020
 UN5  plan-1  H17  0.020
 UN5  plan-2  C11  0.020
 UN5  plan-2  C6   0.020
 UN5  plan-2  C2   0.020
 UN5  plan-2  C5   0.020
 UN5  plan-2  N1   0.020
 UN5  plan-2  C4   0.020
 UN5  plan-2  C3   0.020
 UN5  plan-2  C7   0.020
 UN5  plan-2  C1   0.020
 UN5  plan-2  H2   0.020
 UN5  plan-2  H4   0.020
 UN5  plan-2  H1   0.020
 UN5  plan-3  O8   0.020
 UN5  plan-3  C9   0.020
 UN5  plan-3  N4   0.020
 UN5  plan-3  C20  0.020
 UN5  plan-3  C8   0.020
 UN5  plan-3  HN4  0.020
 UN5  plan-4  C8   0.020
 UN5  plan-4  N2   0.020
 UN5  plan-4  C11  0.020
 UN5  plan-4  C10  0.020
 UN5  plan-4  O4   0.020
 UN5  plan-4  C12  0.020
 UN5  plan-5  C5   0.020
 UN5  plan-5  N1   0.020
 UN5  plan-5  S1   0.020
 UN5  plan-5  HN1  0.020
 UN5  plan-6  C18  0.020
 UN5  plan-6  N3   0.020
 UN5  plan-6  S2   0.020
 UN5  plan-6  HN3  0.020

