# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 10:50:46 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: [3-(3-oxo-3-{[3-(sulfoamino)benzyl]amino}propyl)phenyl]sulfamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)Nc1cccc(CCC(=O)NCc2cccc(N[S](O)(=O)=O)c2)c1
#
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
 UN6  UN6  '[3-(3-oxo-3-{[3-(sulfoamino)benzyl]amino}propyl)phenyl]sulfamic acid'  ligand  47  28  .  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_UN6
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
 UN6  O7    O  OS    0  -0.712  -7.8061  -0.3574  -0.4809
 UN6  S1    S  S     0   1.562  -7.7152  -0.2150   1.1105
 UN6  O5    O  OS    0  -0.639  -8.3769  -1.3374   1.7306
 UN6  O6    O  OS    0  -0.635  -8.0937   1.1312   1.4690
 UN6  N1    N  NC1   0  -0.840  -6.1086  -0.4184   1.3522
 UN6  C5    C  CR6   0   0.313  -5.1730   0.4735   0.7614
 UN6  C4    C  CR16  0  -0.268  -5.0431   1.7679   1.2456
 UN6  C1    C  CR16  0  -0.243  -4.1033   2.6140   0.6737
 UN6  C2    C  CR16  0  -0.328  -4.3576   0.0256  -0.2719
 UN6  C6    C  CR6   0   0.055  -3.3983   0.8631  -0.8254
 UN6  C3    C  CR16  0  -0.280  -3.2823   2.1667  -0.3500
 UN6  C7    C  CH2   0  -0.318  -2.4749   0.3567  -1.8982
 UN6  N2    N  NH1   0  -0.638  -1.1930   0.0153  -1.3116
 UN6  C8    C  C     0   0.572  -0.1121  -0.2909  -2.0487
 UN6  O1    O  O     0  -0.502  -0.1137  -0.2384  -3.2704
 UN6  C9    C  CH2   0  -0.578   1.0960  -0.7220  -1.2424
 UN6  C10   C  CH2   0  -0.505   2.4093  -0.6055  -2.0108
 UN6  C11   C  CR6   0   0.129   3.5666  -1.0268  -1.1483
 UN6  C14   C  CR16  0  -0.344   4.1024  -0.1456  -0.2148
 UN6  C15   C  CR6   0   0.316   5.1283  -0.5446   0.6319
 UN6  N3    N  NC1   0  -0.839   5.6075   0.3618   1.6172
 UN6  S2    S  S     0   1.562   7.1135   0.9961   1.5051
 UN6  O4    O  OS    0  -0.713   7.0446   1.7080   0.0735
 UN6  O3    O  OS    0  -0.635   8.0908  -0.0645   1.4379
 UN6  O2    O  OS    0  -0.640   7.2140   2.0028   2.5341
 UN6  C12   C  CR16  0  -0.280   5.6491  -1.8301   0.5494
 UN6  C16   C  CR16  0  -0.240   5.1376  -2.7015  -0.4002
 UN6  C13   C  CR16  0  -0.312   4.1031  -2.3078  -1.2379
 UN6  HO7   H  H     0   0.507  -8.6335   0.0145  -0.8315
 UN6  HN1   H  HNC1  0   0.434  -5.8415  -1.3978   1.3344
 UN6  H4    H  HCR6  0   0.273  -5.6549   2.1105   2.0682
 UN6  H1    H  HCR6  0   0.266  -4.0026   3.6258   1.0427
 UN6  H2    H  HCR6  0   0.271  -4.4694  -0.9874  -0.6410
 UN6  H3    H  HCR6  0   0.261  -2.5445   2.8328  -0.7801
 UN6  H71   H  HCH2  0   0.260  -2.3288   1.1233  -2.6612
 UN6  H72   H  HCH2  0   0.255  -2.9153  -0.5111  -2.3973
 UN6  HN2   H  HNH1  0   0.404  -1.1467  -0.1005  -0.3119
 UN6  H91   H  HCH2  0   0.283   0.9385  -1.7614  -0.9358
 UN6  H92   H  HCH2  0   0.267   1.1446  -0.1409  -0.3179
 UN6  H101  H  HCH2  0   0.254   2.5519   0.4246  -2.3445
 UN6  H102  H  HCH2  0   0.254   2.3721  -1.2288  -2.9050
 UN6  H14   H  HCR6  0   0.264   3.7125   0.8638  -0.1397
 UN6  HN3   H  HNC1  0   0.433   4.9308   1.0552   1.9207
 UN6  HO4   H  H     0   0.507   7.9270   1.8229  -0.3180
 UN6  H12   H  HCR6  0   0.270   6.4300  -2.1527   1.2235
 UN6  H16   H  HCR6  0   0.262   5.5394  -3.7033  -0.4756
 UN6  H13   H  HCR6  0   0.254   3.7031  -3.0049  -1.9645

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
 UN6  O7   S1    single    1.600  0.020  1.600
 UN6  O7   HO7   single    0.850  0.020  0.980
 UN6  S1   O5    double    1.443  0.020  1.443
 UN6  S1   O6    double    1.444  0.020  1.444
 UN6  S1   N1    single    1.637  0.020  1.637
 UN6  N1   C5    single    1.421  0.020  1.421
 UN6  N1   HN1   single    0.890  0.020  1.040
 UN6  C5   C4    aromatic  1.388  0.020  1.388
 UN6  C5   C2    aromatic  1.390  0.020  1.390
 UN6  C4   C1    aromatic  1.388  0.020  1.388
 UN6  C4   H4    single    0.930  0.020  1.080
 UN6  C1   C3    aromatic  1.386  0.020  1.386
 UN6  C1   H1    single    0.930  0.020  1.080
 UN6  C2   C6    aromatic  1.388  0.020  1.388
 UN6  C2   H2    single    0.930  0.020  1.080
 UN6  C6   C3    aromatic  1.392  0.020  1.392
 UN6  C6   C7    single    1.503  0.020  1.503
 UN6  C3   H3    single    0.930  0.020  1.080
 UN6  C7   N2    single    1.450  0.020  1.450
 UN6  C7   H71   single    0.970  0.020  1.090
 UN6  C7   H72   single    0.970  0.020  1.090
 UN6  N2   C8    single    1.344  0.020  1.344
 UN6  N2   HN2   single    0.860  0.020  1.020
 UN6  C8   O1    double    1.223  0.020  1.223
 UN6  C8   C9    single    1.515  0.020  1.515
 UN6  C9   C10   single    1.526  0.020  1.526
 UN6  C9   H91   single    0.970  0.020  1.090
 UN6  C9   H92   single    0.970  0.020  1.090
 UN6  C10  C11   single    1.504  0.020  1.504
 UN6  C10  H101  single    0.970  0.020  1.090
 UN6  C10  H102  single    0.970  0.020  1.090
 UN6  C11  C14   aromatic  1.391  0.020  1.391
 UN6  C11  C13   aromatic  1.392  0.020  1.392
 UN6  C14  C15   aromatic  1.389  0.020  1.389
 UN6  C14  H14   single    0.930  0.020  1.080
 UN6  C15  N3    single    1.422  0.020  1.422
 UN6  C15  C12   aromatic  1.389  0.020  1.389
 UN6  N3   S2    single    1.638  0.020  1.638
 UN6  N3   HN3   single    0.890  0.020  1.040
 UN6  S2   O4    single    1.600  0.020  1.600
 UN6  S2   O3    double    1.444  0.020  1.444
 UN6  S2   O2    double    1.443  0.020  1.443
 UN6  O4   HO4   single    0.850  0.020  0.980
 UN6  C12  C16   aromatic  1.387  0.020  1.387
 UN6  C12  H12   single    0.930  0.020  1.080
 UN6  C16  C13   aromatic  1.388  0.020  1.388
 UN6  C16  H16   single    0.930  0.020  1.080
 UN6  C13  H13   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
 UN6  HO7   O7   S1    111.89  3.000
 UN6  N1    S1   O6    109.66  3.000
 UN6  N1    S1   O5    106.85  3.000
 UN6  O6    S1   O5    119.89  3.000
 UN6  N1    S1   O7    101.04  3.000
 UN6  O6    S1   O7    108.36  3.000
 UN6  O5    S1   O7    109.40  3.000
 UN6  HN1   N1   C5    115.15  3.000
 UN6  HN1   N1   S1    112.04  3.000
 UN6  C5    N1   S1    120.44  3.000
 UN6  C2    C5   C4    120.31  3.000
 UN6  C2    C5   N1    119.53  3.000
 UN6  C4    C5   N1    120.12  3.000
 UN6  H4    C4   C1    120.24  3.000
 UN6  H4    C4   C5    120.53  3.000
 UN6  C1    C4   C5    119.22  3.000
 UN6  H1    C1   C3    119.90  3.000
 UN6  H1    C1   C4    119.52  3.000
 UN6  C3    C1   C4    120.57  3.000
 UN6  H2    C2   C6    119.95  3.000
 UN6  H2    C2   C5    119.57  3.000
 UN6  C6    C2   C5    120.48  3.000
 UN6  C7    C6   C3    120.52  3.000
 UN6  C7    C6   C2    120.38  3.000
 UN6  C3    C6   C2    119.08  3.000
 UN6  H3    C3   C6    119.80  3.000
 UN6  H3    C3   C1    119.88  3.000
 UN6  C6    C3   C1    120.32  3.000
 UN6  H72   C7   H71   106.99  3.000
 UN6  H72   C7   N2    110.71  3.000
 UN6  H71   C7   N2    109.26  3.000
 UN6  H72   C7   C6    110.22  3.000
 UN6  H71   C7   C6    110.15  3.000
 UN6  N2    C7   C6    109.49  3.000
 UN6  HN2   N2   C8    118.77  3.000
 UN6  HN2   N2   C7    117.96  3.000
 UN6  C8    N2   C7    122.87  3.000
 UN6  C9    C8   O1    123.02  3.000
 UN6  C9    C8   N2    114.48  3.000
 UN6  O1    C8   N2    122.50  3.000
 UN6  H92   C9   H91   105.92  3.000
 UN6  H92   C9   C10   110.31  3.000
 UN6  H91   C9   C10   109.71  3.000
 UN6  H92   C9   C8    109.52  3.000
 UN6  H91   C9   C8    107.72  3.000
 UN6  C10   C9   C8    113.36  3.000
 UN6  H102  C10  H101  107.04  3.000
 UN6  H102  C10  C11   109.66  3.000
 UN6  H101  C10  C11   109.81  3.000
 UN6  H102  C10  C9    109.87  3.000
 UN6  H101  C10  C9    109.77  3.000
 UN6  C11   C10  C9    110.62  3.000
 UN6  C13   C11  C14   118.54  3.000
 UN6  C13   C11  C10   121.17  3.000
 UN6  C14   C11  C10   120.26  3.000
 UN6  H14   C14  C15   119.38  3.000
 UN6  H14   C14  C11   119.83  3.000
 UN6  C15   C14  C11   120.78  3.000
 UN6  C12   C15  N3    120.30  3.000
 UN6  C12   C15  C14   120.43  3.000
 UN6  N3    C15  C14   119.23  3.000
 UN6  HN3   N3   S2    111.64  3.000
 UN6  HN3   N3   C15   114.70  3.000
 UN6  S2    N3   C15   120.62  3.000
 UN6  O2    S2   O3    119.90  3.000
 UN6  O2    S2   O4    109.30  3.000
 UN6  O3    S2   O4    108.32  3.000
 UN6  O2    S2   N3    106.58  3.000
 UN6  O3    S2   N3    109.94  3.000
 UN6  O4    S2   N3    101.18  3.000
 UN6  HO4   O4   S2    111.95  3.000
 UN6  H12   C12  C16   120.40  3.000
 UN6  H12   C12  C15   120.66  3.000
 UN6  C16   C12  C15   118.93  3.000
 UN6  H16   C16  C13   119.82  3.000
 UN6  H16   C16  C12   119.51  3.000
 UN6  C13   C16  C12   120.66  3.000
 UN6  H13   C13  C16   119.83  3.000
 UN6  H13   C13  C11   119.54  3.000
 UN6  C16   C13  C11   120.63  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
 UN6  CONST_01  C3   C1   C4   C5      0.00   0.0  0
 UN6  CONST_02  C3   C6   C2   C5      0.00   0.0  0
 UN6  CONST_03  C6   C2   C5   C4      0.00   0.0  0
 UN6  CONST_04  C6   C3   C1   C4      0.00   0.0  0
 UN6  CONST_05  C2   C5   C4   C1      0.00   0.0  0
 UN6  CONST_06  C2   C6   C3   C1      0.00   0.0  0
 UN6  CONST_07  C12  C15  C14  C11     0.00   0.0  0
 UN6  CONST_08  C12  C16  C13  C11     0.00   0.0  0
 UN6  CONST_09  C16  C13  C11  C14     0.00   0.0  0
 UN6  CONST_10  C16  C12  C15  C14     0.00   0.0  0
 UN6  CONST_11  C13  C11  C14  C15     0.00   0.0  0
 UN6  CONST_12  C13  C16  C12  C15     0.00   0.0  0
 UN6  CONST_13  C1   C4   C5   N1    180.00   0.0  0
 UN6  CONST_14  C6   C2   C5   N1    180.00   0.0  0
 UN6  CONST_15  C7   C6   C2   C5    180.00   0.0  0
 UN6  CONST_16  C7   C6   C3   C1    180.00   0.0  0
 UN6  CONST_17  C15  C14  C11  C10   180.00   0.0  0
 UN6  CONST_18  C16  C13  C11  C10   180.00   0.0  0
 UN6  CONST_19  N3   C15  C14  C11   180.00   0.0  0
 UN6  CONST_20  C16  C12  C15  N3    180.00   0.0  0
 UN6  CONST_21  H1   C1   C4   C5    180.00   0.0  0
 UN6  CONST_22  H2   C2   C5   C4    180.00   0.0  0
 UN6  CONST_23  H3   C3   C1   C4    180.00   0.0  0
 UN6  CONST_24  H4   C4   C5   C2    180.00   0.0  0
 UN6  CONST_25  H16  C16  C13  C11   180.00   0.0  0
 UN6  CONST_26  H13  C13  C11  C14   180.00   0.0  0
 UN6  CONST_27  H12  C12  C15  C14   180.00   0.0  0
 UN6  CONST_28  H14  C14  C15  C12   180.00   0.0  0
 UN6  CONST_35  O1   C8   N2   C7      0.00   0.0  0
 UN6  CONST_36  C9   C8   N2   C7    180.00   0.0  0
 UN6  CONST_37  HN2  N2   C8   O1    180.00   0.0  0
 UN6  Var_01    N2   C7   C6   C2    -99.82  30.0  2
 UN6  Var_02    C14  C11  C10  C9    -80.35  30.0  2
 UN6  Var_03    C5   N1   S1   O7     60.46  30.0  3
 UN6  Var_04    C8   N2   C7   C6   -170.67  30.0  3
 UN6  Var_05    C11  C10  C9   C8    179.09  30.0  3
 UN6  Var_06    O4   S2   N3   C15    57.82  30.0  3
 UN6  Var_07    C10  C9   C8   N2   -160.35  30.0  3

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
 UN6  plan-1  N1   0.020
 UN6  plan-1  C5   0.020
 UN6  plan-1  C4   0.020
 UN6  plan-1  C1   0.020
 UN6  plan-1  C2   0.020
 UN6  plan-1  C6   0.020
 UN6  plan-1  C3   0.020
 UN6  plan-1  C7   0.020
 UN6  plan-1  H4   0.020
 UN6  plan-1  H1   0.020
 UN6  plan-1  H2   0.020
 UN6  plan-1  H3   0.020
 UN6  plan-2  C10  0.020
 UN6  plan-2  C11  0.020
 UN6  plan-2  C14  0.020
 UN6  plan-2  C15  0.020
 UN6  plan-2  N3   0.020
 UN6  plan-2  C12  0.020
 UN6  plan-2  C16  0.020
 UN6  plan-2  C13  0.020
 UN6  plan-2  H14  0.020
 UN6  plan-2  H12  0.020
 UN6  plan-2  H16  0.020
 UN6  plan-2  H13  0.020
 UN6  plan-3  C7   0.020
 UN6  plan-3  N2   0.020
 UN6  plan-3  C8   0.020
 UN6  plan-3  O1   0.020
 UN6  plan-3  C9   0.020
 UN6  plan-3  HN2  0.020
 UN6  plan-4  S1   0.020
 UN6  plan-4  N1   0.020
 UN6  plan-4  C5   0.020
 UN6  plan-4  HN1  0.020
 UN6  plan-5  C15  0.020
 UN6  plan-5  N3   0.020
 UN6  plan-5  S2   0.020
 UN6  plan-5  HN3  0.020

