# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 13:53:25 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: {4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(n1)C(Cc2ccccc2)(Cc3ccc(N[S](O)(=O)=O)cc3)c4noc(C)n4
#
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
 4UN  4UN  '{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid'  ligand  52  32  .  2022-07-23  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_4UN
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
 4UN  O16   O  OS     0  -0.739  -6.1618   1.2022  -0.7248
 4UN  S13   S  S      0   1.503  -6.0973  -0.2500  -0.5240
 4UN  O14   O  OS     0  -0.746  -7.2279  -0.8076   0.2248
 4UN  O15   O  OS    -1  -0.742  -5.7678  -0.9883  -1.7489
 4UN  N8    N  NC1    0  -0.860  -4.7952  -0.5573   0.5430
 4UN  C4    C  C      0   0.334  -3.5516   0.0543   0.3835
 4UN  C5    C  C1     0  -0.327  -2.8534   0.4854   1.5135
 4UN  C2    C  C1     0  -0.308  -1.5872   1.0353   1.4002
 4UN  C6    C  C      0   0.124  -0.9704   1.1855   0.1614
 4UN  C3    C  C1     0  -0.291  -1.6859   0.7774  -0.9615
 4UN  C1    C  C1     0  -0.299  -2.9477   0.2143  -0.8657
 4UN  C49   C  CH2    0  -0.509   0.4109   1.7634   0.0356
 4UN  C10   C  CT     0  -0.301   1.5536   0.7066   0.0871
 4UN  C17   C  CR5    0   0.402   2.8746   1.3850  -0.1408
 4UN  N22   N  N      0  -0.152   3.0961   2.6088   0.2230
 4UN  O29   O  O      0  -0.328   4.4178   2.8045  -0.0676
 4UN  C27   C  CR5    0   0.495   4.8809   1.6724  -0.5876
 4UN  C28   C  CH3    0  -0.762   6.2988   1.6012  -0.9952
 4UN  N23   N  N      0  -0.431   3.9703   0.7609  -0.6583
 4UN  C18   C  CR5    0   0.401   1.3094  -0.2990  -1.0029
 4UN  N20   N  N      0  -0.146   1.5488  -0.0335  -2.2486
 4UN  O25   O  O      0  -0.326   1.0971  -1.1395  -2.9142
 4UN  C26   C  CR5    0   0.505   0.6201  -1.9817  -2.0066
 4UN  C24   C  CH3    0  -0.759   0.0660  -3.2766  -2.4502
 4UN  N21   N  N      0  -0.448   0.7235  -1.5124  -0.8073
 4UN  C19   C  CH2    0  -0.510   1.5742   0.0343   1.4857
 4UN  C36   C  CR6    0   0.146   2.8211  -0.7394   1.8207
 4UN  C40   C  CR16   0  -0.304   3.8695  -0.1037   2.4836
 4UN  C43   C  CR16   0  -0.236   5.0368  -0.7846   2.7962
 4UN  C39   C  CR16   0  -0.270   5.1702  -2.1249   2.4584
 4UN  C42   C  CR16   0  -0.240   4.1268  -2.7737   1.8116
 4UN  C41   C  CR16   0  -0.313   2.9622  -2.0863   1.4961
 4UN  HN8   H  HNC1   0   0.393  -5.1190  -0.5521   1.5024
 4UN  H5    H  H      0   0.258  -3.3082   0.3907   2.4929
 4UN  H2    H  H      0   0.248  -1.0821   1.3650   2.3004
 4UN  H3    H  H      0   0.245  -1.2510   0.9005  -1.9469
 4UN  H1    H  H      0   0.262  -3.4501  -0.1087  -1.7662
 4UN  H491  H  HCH2   0   0.271   0.5864   2.4821   0.8382
 4UN  H492  H  HCH2   0   0.269   0.4949   2.3146  -0.9034
 4UN  H281  H  HCH3   0   0.283   6.5032   2.2977  -1.8086
 4UN  H282  H  HCH3   0   0.281   6.9538   1.8591  -0.1631
 4UN  H283  H  HCH3   0   0.278   6.5313   0.5943  -1.3287
 4UN  H241  H  HCH3   0   0.283  -0.7239  -3.1287  -3.1860
 4UN  H242  H  HCH3   0   0.284   0.8413  -3.8888  -2.9112
 4UN  H243  H  HCH3   0   0.280  -0.3411  -3.8108  -1.5969
 4UN  H191  H  HCH2   0   0.269   1.4555   0.8341   2.2198
 4UN  H192  H  HCH2   0   0.279   0.6951  -0.6049   1.5677
 4UN  H40   H  HCR6   0   0.246   3.7689   0.9397   2.7611
 4UN  H43   H  HCR6   0   0.251   5.8397  -0.2697   3.3081
 4UN  H39   H  HCR6   0   0.252   6.0773  -2.6618   2.7052
 4UN  H42   H  HCR6   0   0.251   4.2180  -3.8212   1.5535
 4UN  H41   H  HCR6   0   0.252   2.1544  -2.6019   0.9936

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
 4UN  O16  S13   deloc     1.467  0.020  1.467
 4UN  S13  O14   deloc     1.466  0.020  1.466
 4UN  S13  O15   deloc     1.468  0.020  1.468
 4UN  S13  N8    single    1.711  0.020  1.711
 4UN  N8   C4    single    1.395  0.020  1.395
 4UN  N8   HN8   single    0.890  0.020  1.040
 4UN  C4   C5    aromatic  1.397  0.020  1.397
 4UN  C4   C1    aromatic  1.397  0.020  1.397
 4UN  C5   C2    aromatic  1.385  0.020  1.385
 4UN  C5   H5    single    0.930  0.020  1.080
 4UN  C2   C6    aromatic  1.392  0.020  1.392
 4UN  C2   H2    single    0.930  0.020  1.080
 4UN  C6   C3    aromatic  1.393  0.020  1.393
 4UN  C6   C49   single    1.503  0.020  1.503
 4UN  C3   C1    aromatic  1.385  0.020  1.385
 4UN  C3   H3    single    0.930  0.020  1.080
 4UN  C1   H1    single    0.930  0.020  1.080
 4UN  C49  C10   single    1.557  0.020  1.557
 4UN  C49  H491  single    0.970  0.020  1.090
 4UN  C49  H492  single    0.970  0.020  1.090
 4UN  C10  C17   single    1.502  0.020  1.502
 4UN  C10  C18   single    1.503  0.020  1.503
 4UN  C10  C19   single    1.552  0.020  1.552
 4UN  C17  N22   aromatic  1.296  0.020  1.296
 4UN  C17  N23   aromatic  1.363  0.020  1.363
 4UN  N22  O29   aromatic  1.367  0.020  1.367
 4UN  O29  C27   aromatic  1.329  0.020  1.329
 4UN  C27  C28   single    1.477  0.020  1.477
 4UN  C27  N23   aromatic  1.290  0.020  1.290
 4UN  C28  H281  single    0.970  0.020  1.090
 4UN  C28  H282  single    0.970  0.020  1.090
 4UN  C28  H283  single    0.970  0.020  1.090
 4UN  C18  N20   aromatic  1.296  0.020  1.296
 4UN  C18  N21   aromatic  1.362  0.020  1.362
 4UN  N20  O25   aromatic  1.368  0.020  1.368
 4UN  O25  C26   aromatic  1.327  0.020  1.327
 4UN  C26  C24   single    1.477  0.020  1.477
 4UN  C26  N21   aromatic  1.292  0.020  1.292
 4UN  C24  H241  single    0.970  0.020  1.090
 4UN  C24  H242  single    0.970  0.020  1.090
 4UN  C24  H243  single    0.970  0.020  1.090
 4UN  C19  C36   single    1.505  0.020  1.505
 4UN  C19  H191  single    0.970  0.020  1.090
 4UN  C19  H192  single    0.970  0.020  1.090
 4UN  C36  C40   aromatic  1.394  0.020  1.394
 4UN  C36  C41   aromatic  1.393  0.020  1.393
 4UN  C40  C43   aromatic  1.387  0.020  1.387
 4UN  C40  H40   single    0.930  0.020  1.080
 4UN  C43  C39   aromatic  1.389  0.020  1.389
 4UN  C43  H43   single    0.930  0.020  1.080
 4UN  C39  C42   aromatic  1.389  0.020  1.389
 4UN  C39  H39   single    0.930  0.020  1.080
 4UN  C42  C41   aromatic  1.389  0.020  1.389
 4UN  C42  H42   single    0.930  0.020  1.080
 4UN  C41  H41   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
 4UN  N8    S13  O15   105.02  3.000
 4UN  N8    S13  O14   101.54  3.000
 4UN  O15   S13  O14   114.08  3.000
 4UN  N8    S13  O16   107.25  3.000
 4UN  O15   S13  O16   113.17  3.000
 4UN  O14   S13  O16   114.35  3.000
 4UN  HN8   N8   C4    113.02  3.000
 4UN  HN8   N8   S13   110.27  3.000
 4UN  C4    N8   S13   121.89  3.000
 4UN  C1    C4   C5    118.17  3.000
 4UN  C1    C4   N8    122.54  3.000
 4UN  C5    C4   N8    119.25  3.000
 4UN  H5    C5   C2    119.49  3.000
 4UN  H5    C5   C4    119.62  3.000
 4UN  C2    C5   C4    120.89  3.000
 4UN  H2    C2   C6    119.99  3.000
 4UN  H2    C2   C5    118.62  3.000
 4UN  C6    C2   C5    121.38  3.000
 4UN  C49   C6   C3    121.16  3.000
 4UN  C49   C6   C2    121.56  3.000
 4UN  C3    C6   C2    117.28  3.000
 4UN  H3    C3   C1    118.33  3.000
 4UN  H3    C3   C6    119.57  3.000
 4UN  C1    C3   C6    122.10  3.000
 4UN  H1    C1   C3    119.17  3.000
 4UN  H1    C1   C4    120.67  3.000
 4UN  C3    C1   C4    120.16  3.000
 4UN  H492  C49  H491  106.71  3.000
 4UN  H492  C49  C10   108.33  3.000
 4UN  H491  C49  C10   107.73  3.000
 4UN  H492  C49  C6    109.68  3.000
 4UN  H491  C49  C6    109.84  3.000
 4UN  C10   C49  C6    114.25  3.000
 4UN  C19   C10  C18   111.46  3.000
 4UN  C19   C10  C17   108.70  3.000
 4UN  C18   C10  C17   109.57  3.000
 4UN  C19   C10  C49   109.48  3.000
 4UN  C18   C10  C49   108.11  3.000
 4UN  C17   C10  C49   109.49  3.000
 4UN  N23   C17  N22   113.68  3.000
 4UN  N23   C17  C10   123.89  3.000
 4UN  N22   C17  C10   122.29  3.000
 4UN  O29   N22  C17   103.93  3.000
 4UN  C27   O29  N22   107.34  3.000
 4UN  N23   C27  C28   128.92  3.000
 4UN  N23   C27  O29   112.17  3.000
 4UN  C28   C27  O29   118.91  3.000
 4UN  H283  C28  H282  108.98  3.000
 4UN  H283  C28  H281  108.85  3.000
 4UN  H282  C28  H281  107.81  3.000
 4UN  H283  C28  C27   109.57  3.000
 4UN  H282  C28  C27   110.78  3.000
 4UN  H281  C28  C27   110.80  3.000
 4UN  C27   N23  C17   102.89  3.000
 4UN  N21   C18  N20   113.58  3.000
 4UN  N21   C18  C10   124.19  3.000
 4UN  N20   C18  C10   122.01  3.000
 4UN  O25   N20  C18   103.95  3.000
 4UN  C26   O25  N20   107.41  3.000
 4UN  N21   C26  C24   128.86  3.000
 4UN  N21   C26  O25   112.06  3.000
 4UN  C24   C26  O25   119.08  3.000
 4UN  H243  C24  H242  108.82  3.000
 4UN  H243  C24  H241  109.00  3.000
 4UN  H242  C24  H241  107.83  3.000
 4UN  H243  C24  C26   109.63  3.000
 4UN  H242  C24  C26   110.65  3.000
 4UN  H241  C24  C26   110.85  3.000
 4UN  C26   N21  C18   102.99  3.000
 4UN  H192  C19  H191  106.93  3.000
 4UN  H192  C19  C36   110.48  3.000
 4UN  H191  C19  C36   108.47  3.000
 4UN  H192  C19  C10   108.13  3.000
 4UN  H191  C19  C10   106.68  3.000
 4UN  C36   C19  C10   115.74  3.000
 4UN  C41   C36  C40   118.41  3.000
 4UN  C41   C36  C19   121.95  3.000
 4UN  C40   C36  C19   119.64  3.000
 4UN  H40   C40  C43   119.53  3.000
 4UN  H40   C40  C36   119.39  3.000
 4UN  C43   C40  C36   121.08  3.000
 4UN  H43   C43  C39   120.19  3.000
 4UN  H43   C43  C40   119.82  3.000
 4UN  C39   C43  C40   119.99  3.000
 4UN  H39   C39  C42   120.27  3.000
 4UN  H39   C39  C43   120.24  3.000
 4UN  C42   C39  C43   119.48  3.000
 4UN  H42   C42  C41   119.70  3.000
 4UN  H42   C42  C39   119.99  3.000
 4UN  C41   C42  C39   120.31  3.000
 4UN  H41   C41  C42   119.71  3.000
 4UN  H41   C41  C36   119.57  3.000
 4UN  C42   C41  C36   120.71  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
 4UN  CONST_01  C6    C2   C5   C4     0.00   0.0  0
 4UN  CONST_02  C6    C3   C1   C4     0.00   0.0  0
 4UN  CONST_03  C3    C1   C4   C5     0.00   0.0  0
 4UN  CONST_04  C3    C6   C2   C5     0.00   0.0  0
 4UN  CONST_05  C1    C4   C5   C2     0.00   0.0  0
 4UN  CONST_06  C1    C3   C6   C2     0.00   0.0  0
 4UN  CONST_07  C27   O29  N22  C17    0.00   0.0  0
 4UN  CONST_08  O29   C27  N23  C17    0.00   0.0  0
 4UN  CONST_09  C27   N23  C17  N22    0.00   0.0  0
 4UN  CONST_10  N23   C27  O29  N22    0.00   0.0  0
 4UN  CONST_11  N23   C17  N22  O29    0.00   0.0  0
 4UN  CONST_12  C26   O25  N20  C18    0.00   0.0  0
 4UN  CONST_13  O25   C26  N21  C18    0.00   0.0  0
 4UN  CONST_14  C26   N21  C18  N20    0.00   0.0  0
 4UN  CONST_15  N21   C26  O25  N20    0.00   0.0  0
 4UN  CONST_16  N21   C18  N20  O25    0.00   0.0  0
 4UN  CONST_17  C39   C43  C40  C36    0.00   0.0  0
 4UN  CONST_18  C39   C42  C41  C36    0.00   0.0  0
 4UN  CONST_19  C42   C41  C36  C40    0.00   0.0  0
 4UN  CONST_20  C42   C39  C43  C40    0.00   0.0  0
 4UN  CONST_21  C41   C36  C40  C43    0.00   0.0  0
 4UN  CONST_22  C41   C42  C39  C43    0.00   0.0  0
 4UN  CONST_23  C2    C5   C4   N8   180.00   0.0  0
 4UN  CONST_24  C3    C1   C4   N8   180.00   0.0  0
 4UN  CONST_25  C49   C6   C2   C5   180.00   0.0  0
 4UN  CONST_26  C49   C6   C3   C1   180.00   0.0  0
 4UN  CONST_27  O29   N22  C17  C10  180.00   0.0  0
 4UN  CONST_28  C27   N23  C17  C10  180.00   0.0  0
 4UN  CONST_29  O25   N20  C18  C10  180.00   0.0  0
 4UN  CONST_30  C26   N21  C18  C10  180.00   0.0  0
 4UN  CONST_31  C28   C27  N23  C17  180.00   0.0  0
 4UN  CONST_32  C28   C27  O29  N22  180.00   0.0  0
 4UN  CONST_33  C24   C26  N21  C18  180.00   0.0  0
 4UN  CONST_34  C24   C26  O25  N20  180.00   0.0  0
 4UN  CONST_35  C43   C40  C36  C19  180.00   0.0  0
 4UN  CONST_36  C42   C41  C36  C19  180.00   0.0  0
 4UN  CONST_37  H2    C2   C5   C4   180.00   0.0  0
 4UN  CONST_38  H3    C3   C1   C4   180.00   0.0  0
 4UN  CONST_39  H1    C1   C4   C5   180.00   0.0  0
 4UN  CONST_40  H5    C5   C2   C6   180.00   0.0  0
 4UN  CONST_41  H43   C43  C40  C36  180.00   0.0  0
 4UN  CONST_42  H42   C42  C41  C36  180.00   0.0  0
 4UN  CONST_43  H41   C41  C36  C40  180.00   0.0  0
 4UN  CONST_44  H39   C39  C43  C40  180.00   0.0  0
 4UN  CONST_45  H40   C40  C43  C39  180.00   0.0  0
 4UN  CONST_48  HN8   N8   C4   C5     0.00   0.0  0
 4UN  Var_01    N20   C18  C10  C17  -43.64  30.0  2
 4UN  Var_02    C18   C10  C17  N22  149.22  30.0  1
 4UN  Var_03    C10   C49  C6   C2    90.55  30.0  2
 4UN  Var_04    C17   C10  C49  C6   176.19  30.0  3
 4UN  Var_05    C40   C36  C19  C10   91.93  30.0  2
 4UN  Var_06    C36   C19  C10  C17  -45.15  30.0  3
 4UN  Var_07    H281  C28  C27  O29  -64.00  30.0  2
 4UN  Var_08    H241  C24  C26  O25  -55.69  30.0  2
 4UN  Var_09    C4    N8   S13  O16  -45.63  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
 4UN  plan-1  C10  0.020
 4UN  plan-1  C17  0.020
 4UN  plan-1  N22  0.020
 4UN  plan-1  O29  0.020
 4UN  plan-1  C27  0.020
 4UN  plan-1  C28  0.020
 4UN  plan-1  N23  0.020
 4UN  plan-2  C10  0.020
 4UN  plan-2  C18  0.020
 4UN  plan-2  N20  0.020
 4UN  plan-2  O25  0.020
 4UN  plan-2  C26  0.020
 4UN  plan-2  C24  0.020
 4UN  plan-2  N21  0.020
 4UN  plan-3  N8   0.020
 4UN  plan-3  C4   0.020
 4UN  plan-3  C5   0.020
 4UN  plan-3  C2   0.020
 4UN  plan-3  C6   0.020
 4UN  plan-3  C3   0.020
 4UN  plan-3  C1   0.020
 4UN  plan-3  C49  0.020
 4UN  plan-3  H5   0.020
 4UN  plan-3  H2   0.020
 4UN  plan-3  H3   0.020
 4UN  plan-3  H1   0.020
 4UN  plan-4  C19  0.020
 4UN  plan-4  C36  0.020
 4UN  plan-4  C40  0.020
 4UN  plan-4  C43  0.020
 4UN  plan-4  C39  0.020
 4UN  plan-4  C42  0.020
 4UN  plan-4  C41  0.020
 4UN  plan-4  H40  0.020
 4UN  plan-4  H43  0.020
 4UN  plan-4  H39  0.020
 4UN  plan-4  H42  0.020
 4UN  plan-4  H41  0.020
 4UN  plan-5  S13  0.020
 4UN  plan-5  N8   0.020
 4UN  plan-5  C4   0.020
 4UN  plan-5  HN8  0.020

