# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 23:42:29 2022
#   Inital geometry file: a 124 line input string
#   Ligand name: 5'-O-[(2-hydroxybenzoyl)sulfamoyl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O
#
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
 KT0  KT0  "5'-O-[(2-hydroxybenzoyl)sulfamoyl]adenosine"
  ligand  50  32  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KT0
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
 KT0  C13   C  CH1   0   0.011  67.4772  12.9530  4.7875
 KT0  C20   C  CR56  0   0.503  67.5636  16.8799  2.2877
 KT0  C22   C  CR16  0   0.044  66.2870  18.2336  1.1247
 KT0  C24   C  CR6   0   0.467  68.3336  19.0594  1.7702
 KT0  C26   C  CR56  0   0.008  68.5766  17.8182  2.3834
 KT0  C28   C  CR15  0   0.104  69.2675  16.1210  3.4312
 KT0  C02   C  CR6   0   0.393  67.8375  18.1112  5.9054
 KT0  C03   C  CR16  0  -0.353  68.0637  19.3310  5.2732
 KT0  C04   C  CR16  0  -0.233  67.0352  19.9815  4.6210
 KT0  C05   C  CR16  0  -0.256  65.7643  19.4205  4.5767
 KT0  C06   C  CR16  0  -0.257  65.5407  18.2127  5.2038
 KT0  C07   C  CR6   0  -0.161  66.5574  17.5353  5.8852
 KT0  C08   C  C     0   0.622  66.1596  16.2615  6.5436
 KT0  C12   C  CH2   0  -0.212  67.8978  12.9102  6.2310
 KT0  C14   C  CH1   0  -0.008  68.6134  12.6354  3.8105
 KT0  C16   C  CH1   0  -0.062  68.1041  13.3179  2.5369
 KT0  C18   C  CH1   0   0.185  67.3328  14.5268  3.0931
 KT0  N09   N  NC1   0  -0.881  67.0880  15.6802  7.3870
 KT0  N19   N  NR5   0  -0.538  68.0259  15.7825  2.9605
 KT0  N21   N  N     0  -0.457  66.3971  17.0333  1.6672
 KT0  N23   N  N     0  -0.469  67.1680  19.2299  1.1375
 KT0  N27   N  N     0  -0.445  69.6321  17.3241  3.1055
 KT0  O11   O  OC2   0  -0.569  66.7372  13.1694  7.0518
 KT0  O15   O  OH1   0  -0.656  68.8306  11.2758  3.5902
 KT0  O17   O  OH1   0  -0.656  67.1735  12.5187  1.8604
 KT0  O29   O  O2    0  -0.489  67.0959  14.2743  4.4557
 KT0  O30   O  OS    0  -0.609  65.5322  14.2405  8.8163
 KT0  O31   O  OS    0  -0.630  68.0258  14.0578  8.9788
 KT0  O32   O  O     0  -0.422  65.0650  15.7701  6.3902
 KT0  S10   S  S     0   1.606  66.8286  14.2604  8.2007
 KT0  H131  H  HCH1  0   0.252  66.6496  12.2513  4.6193
 KT0  H221  H  HCR6  0   0.249  65.3594  18.4374  0.6002
 KT0  H281  H  HCR5  0   0.299  69.8625  15.4372  4.0185
 KT0  H031  H  HCR6  0   0.282  69.0567  19.7651  5.2872
 KT0  H041  H  HCR6  0   0.272  67.2322  20.9279  4.1347
 KT0  H051  H  HCR6  0   0.260  64.9582  19.9235  4.0611
 KT0  H061  H  HCR6  0   0.267  64.5526  17.7747  5.1810
 KT0  H121  H  HCH2  0   0.279  68.2724  11.9198  6.4917
 KT0  H122  H  HCH2  0   0.260  68.6924  13.6381  6.4129
 KT0  H141  H  HCH1  0   0.246  69.5293  13.1441  4.1417
 KT0  H161  H  HCH1  0   0.264  68.9250  13.6298  1.8803
 KT0  H181  H  HCH1  0   0.275  66.3925  14.6477  2.5481
 KT0  H091  H  HNC1  0   0.463  68.0217  16.0770  7.4643
 KT0  H011  H  HOH1  0   0.493  69.6694  17.9518  6.4781
 KT0  H151  H  HOH1  0   0.468  69.4450  10.9392  4.2491
 KT0  H171  H  HOH1  0   0.457  67.5899  11.6765  1.6460
 KT0  N25   N  NH2   0  -0.818  69.2173  20.0594  1.7904
 KT0  O01   O  OH1   0  -0.657  68.8366  17.4665  6.5365
 KT0  H252  H  HNH2  0   0.401  68.9759  20.9534  1.3982
 KT0  H251  H  HNH2  0   0.409  70.0688  19.9876  2.3192

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
 KT0  C22  N23   aromatic  1.330  0.020  1.330
 KT0  C22  N21   aromatic  1.322  0.020  1.322
 KT0  N23  C24   aromatic  1.337  0.020  1.337
 KT0  N21  C20   aromatic  1.330  0.020  1.330
 KT0  C24  N25   single    1.335  0.020  1.335
 KT0  C24  C26   aromatic  1.406  0.020  1.406
 KT0  C20  C26   aromatic  1.384  0.020  1.384
 KT0  C20  N19   aromatic  1.368  0.020  1.368
 KT0  C26  N27   aromatic  1.371  0.020  1.371
 KT0  O17  C16   single    1.401  0.020  1.401
 KT0  N19  C18   single    1.440  0.020  1.440
 KT0  N19  C28   aromatic  1.370  0.020  1.370
 KT0  C16  C18   single    1.538  0.020  1.538
 KT0  C16  C14   single    1.532  0.020  1.532
 KT0  N27  C28   aromatic  1.299  0.020  1.299
 KT0  C18  O29   single    1.406  0.020  1.406
 KT0  O29  C13   single    1.415  0.020  1.415
 KT0  C14  O15   single    1.394  0.020  1.394
 KT0  C14  C13   single    1.532  0.020  1.532
 KT0  C13  C12   single    1.504  0.020  1.504
 KT0  C12  O11   single    1.445  0.020  1.445
 KT0  O32  C08   double    1.210  0.020  1.210
 KT0  C06  C05   aromatic  1.379  0.020  1.379
 KT0  C06  C07   aromatic  1.399  0.020  1.399
 KT0  O11  S10   single    1.587  0.020  1.587
 KT0  C05  C04   aromatic  1.390  0.020  1.390
 KT0  C08  C07   single    1.488  0.020  1.488
 KT0  C08  N09   single    1.382  0.020  1.382
 KT0  C07  C02   aromatic  1.404  0.020  1.404
 KT0  C04  C03   aromatic  1.381  0.020  1.381
 KT0  S10  N09   single    1.657  0.020  1.657
 KT0  S10  O30   deloc     1.435  0.020  1.435
 KT0  S10  O31   deloc     1.442  0.020  1.442
 KT0  C02  C03   aromatic  1.392  0.020  1.392
 KT0  C02  O01   single    1.346  0.020  1.346
 KT0  C13  H131  single    0.970  0.020  1.090
 KT0  C22  H221  single    0.930  0.020  1.080
 KT0  C28  H281  single    0.930  0.020  1.080
 KT0  C03  H031  single    0.930  0.020  1.080
 KT0  C04  H041  single    0.930  0.020  1.080
 KT0  C05  H051  single    0.930  0.020  1.080
 KT0  C06  H061  single    0.930  0.020  1.080
 KT0  C12  H121  single    0.970  0.020  1.090
 KT0  C12  H122  single    0.970  0.020  1.090
 KT0  C14  H141  single    0.970  0.020  1.090
 KT0  C16  H161  single    0.970  0.020  1.090
 KT0  C18  H181  single    0.970  0.020  1.090
 KT0  N09  H091  single    0.860  0.020  1.020
 KT0  N25  H252  single    0.860  0.020  1.020
 KT0  N25  H251  single    0.860  0.020  1.020
 KT0  O01  H011  single    0.850  0.020  0.980
 KT0  O15  H151  single    0.850  0.020  0.980
 KT0  O17  H171  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
 KT0  H131  C13  O29   110.97  3.000
 KT0  H131  C13  C14   109.20  3.000
 KT0  O29   C13  C14   104.12  3.000
 KT0  H131  C13  C12   109.86  3.000
 KT0  C14   C13  C12   113.50  3.000
 KT0  O29   C13  C12   109.09  3.000
 KT0  N21   C20  N19   128.20  3.000
 KT0  N19   C20  C26   105.22  3.000
 KT0  N21   C20  C26   126.57  3.000
 KT0  H221  C22  N23   115.48  3.000
 KT0  H221  C22  N21   116.12  3.000
 KT0  N23   C22  N21   128.40  3.000
 KT0  N25   C24  N23   119.26  3.000
 KT0  N25   C24  C26   122.72  3.000
 KT0  N23   C24  C26   118.02  3.000
 KT0  N27   C26  C24   132.93  3.000
 KT0  N27   C26  C20   110.83  3.000
 KT0  C24   C26  C20   116.23  3.000
 KT0  H281  C28  N27   124.63  3.000
 KT0  H281  C28  N19   121.97  3.000
 KT0  N27   C28  N19   113.40  3.000
 KT0  O01   C02  C07   119.15  3.000
 KT0  O01   C02  C03   120.79  3.000
 KT0  C07   C02  C03   120.07  3.000
 KT0  H031  C03  C04   120.00  3.000
 KT0  H031  C03  C02   119.59  3.000
 KT0  C04   C03  C02   120.41  3.000
 KT0  H041  C04  C05   120.34  3.000
 KT0  H041  C04  C03   119.25  3.000
 KT0  C05   C04  C03   120.40  3.000
 KT0  H051  C05  C06   120.23  3.000
 KT0  H051  C05  C04   120.61  3.000
 KT0  C06   C05  C04   119.16  3.000
 KT0  H061  C06  C07   118.58  3.000
 KT0  H061  C06  C05   119.56  3.000
 KT0  C07   C06  C05   121.85  3.000
 KT0  C08   C07  C06   115.83  3.000
 KT0  C08   C07  C02   126.06  3.000
 KT0  C06   C07  C02   118.11  3.000
 KT0  O32   C08  N09   120.95  3.000
 KT0  N09   C08  C07   116.76  3.000
 KT0  O32   C08  C07   122.24  3.000
 KT0  H122  C12  H121  108.38  3.000
 KT0  H122  C12  O11   111.71  3.000
 KT0  H121  C12  O11   107.64  3.000
 KT0  H122  C12  C13   110.13  3.000
 KT0  H121  C12  C13   110.57  3.000
 KT0  O11   C12  C13   108.39  3.000
 KT0  H141  C14  O15   111.67  3.000
 KT0  H141  C14  C16   108.75  3.000
 KT0  O15   C14  C16   110.79  3.000
 KT0  H141  C14  C13   109.27  3.000
 KT0  O15   C14  C13   114.74  3.000
 KT0  C16   C14  C13   101.03  3.000
 KT0  H161  C16  O17   111.74  3.000
 KT0  H161  C16  C18   111.62  3.000
 KT0  O17   C16  C18   106.85  3.000
 KT0  H161  C16  C14   112.07  3.000
 KT0  C18   C16  C14   102.49  3.000
 KT0  O17   C16  C14   111.60  3.000
 KT0  H181  C18  O29   110.98  3.000
 KT0  H181  C18  N19   105.75  3.000
 KT0  O29   C18  N19   109.08  3.000
 KT0  H181  C18  C16   109.75  3.000
 KT0  O29   C18  C16   107.09  3.000
 KT0  N19   C18  C16   114.24  3.000
 KT0  H091  N09  S10   116.14  3.000
 KT0  H091  N09  C08   119.91  3.000
 KT0  S10   N09  C08   123.69  3.000
 KT0  C18   N19  C28   128.30  3.000
 KT0  C28   N19  C20   106.08  3.000
 KT0  C18   N19  C20   125.60  3.000
 KT0  C22   N21  C20   111.67  3.000
 KT0  C24   N23  C22   119.11  3.000
 KT0  C28   N27  C26   104.47  3.000
 KT0  S10   O11  C12   119.23  3.000
 KT0  H151  O15  C14   109.42  3.000
 KT0  H171  O17  C16   108.60  3.000
 KT0  C18   O29  C13   110.47  3.000
 KT0  O31   S10  O30   121.09  3.000
 KT0  O31   S10  O11   109.99  3.000
 KT0  O30   S10  O11   104.42  3.000
 KT0  O31   S10  N09   104.80  3.000
 KT0  O30   S10  N09   111.34  3.000
 KT0  O11   S10  N09   104.04  3.000
 KT0  H251  N25  H252  118.18  3.000
 KT0  H251  N25  C24   121.03  3.000
 KT0  H252  N25  C24   120.08  3.000
 KT0  H011  O01  C02   111.78  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
 KT0  CONST_01  N23   C22  N21  C20     0.00   0.0  0
 KT0  CONST_02  N23   C24  C26  C20     0.00   0.0  0
 KT0  CONST_03  C28   N27  C26  C20     0.00   0.0  0
 KT0  CONST_04  N27   C28  N19  C20     0.00   0.0  0
 KT0  CONST_05  C26   C24  N23  C22     0.00   0.0  0
 KT0  CONST_06  C26   C20  N21  C22     0.00   0.0  0
 KT0  CONST_07  N19   C20  N21  C22   180.00   0.0  0
 KT0  CONST_08  N21   C22  N23  C24     0.00   0.0  0
 KT0  CONST_09  N21   C20  C26  C24     0.00   0.0  0
 KT0  CONST_10  N19   C20  C26  C24   180.00   0.0  0
 KT0  CONST_11  C28   N27  C26  C24   180.00   0.0  0
 KT0  CONST_12  C28   N19  C20  C26     0.00   0.0  0
 KT0  CONST_13  N19   C28  N27  C26     0.00   0.0  0
 KT0  CONST_14  N21   C20  N19  C28   180.00   0.0  0
 KT0  CONST_15  C05   C06  C07  C02     0.00   0.0  0
 KT0  CONST_16  C05   C04  C03  C02     0.00   0.0  0
 KT0  CONST_17  C06   C05  C04  C03     0.00   0.0  0
 KT0  CONST_18  C06   C07  C02  C03     0.00   0.0  0
 KT0  CONST_19  C07   C06  C05  C04     0.00   0.0  0
 KT0  CONST_20  C07   C02  C03  C04     0.00   0.0  0
 KT0  CONST_21  N27   C26  C20  N19     0.00   0.0  0
 KT0  CONST_22  N27   C26  C20  N21   180.00   0.0  0
 KT0  CONST_23  N27   C26  C24  N23   180.00   0.0  0
 KT0  CONST_24  C18   N19  C20  C26   180.00   0.0  0
 KT0  CONST_25  N21   C20  N19  C18     0.00   0.0  0
 KT0  CONST_26  N27   C28  N19  C18   180.00   0.0  0
 KT0  CONST_27  N25   C24  C26  C20   180.00   0.0  0
 KT0  CONST_28  N25   C24  N23  C22   180.00   0.0  0
 KT0  CONST_29  C08   C07  C02  C03   180.00   0.0  0
 KT0  CONST_30  O01   C02  C03  C04   180.00   0.0  0
 KT0  CONST_31  C08   C07  C06  C05   180.00   0.0  0
 KT0  CONST_32  O01   C02  C07  C06   180.00   0.0  0
 KT0  CONST_33  N27   C26  C24  N25     0.00   0.0  0
 KT0  CONST_34  H221  C22  N21  C20   180.00   0.0  0
 KT0  CONST_35  H281  C28  N19  C20   180.00   0.0  0
 KT0  CONST_36  H221  C22  N23  C24   180.00   0.0  0
 KT0  CONST_37  H281  C28  N27  C26   180.00   0.0  0
 KT0  CONST_38  H061  C06  C07  C02   180.00   0.0  0
 KT0  CONST_39  H041  C04  C03  C02   180.00   0.0  0
 KT0  CONST_40  H051  C05  C04  C03   180.00   0.0  0
 KT0  CONST_41  H061  C06  C05  C04   180.00   0.0  0
 KT0  CONST_42  H031  C03  C04  C05   180.00   0.0  0
 KT0  CONST_43  H041  C04  C05  C06   180.00   0.0  0
 KT0  CONST_44  H051  C05  C06  C07   180.00   0.0  0
 KT0  CONST_45  H031  C03  C02  C07   180.00   0.0  0
 KT0  CONST_46  H281  C28  N19  C18     0.00   0.0  0
 KT0  CONST_47  H252  N25  C24  C26   180.00   0.0  0
 KT0  CONST_48  H251  N25  C24  C26     0.00   0.0  0
 KT0  CONST_49  H252  N25  C24  N23     0.00   0.0  0
 KT0  CONST_50  H251  N25  C24  N23   180.00   0.0  0
 KT0  CONST_51  S10   N09  C08  C07   180.00   0.0  0
 KT0  CONST_52  H091  N09  C08  C07     0.00   0.0  0
 KT0  CONST_53  S10   N09  C08  O32     0.00   0.0  0
 KT0  CONST_54  H091  N09  C08  O32   180.00   0.0  0
 KT0  Var_01    O32   C08  C07  C02  -173.69  30.0  2
 KT0  Var_02    N09   C08  C07  C02     8.59  30.0  2
 KT0  Var_03    O32   C08  C07  C06     7.20  30.0  2
 KT0  Var_04    N09   C08  C07  C06  -170.51  30.0  2
 KT0  Var_05    S10   O11  C12  C13  -130.45  30.0  3
 KT0  Var_06    O11   S10  N09  C08    66.19  30.0  1
 KT0  Var_07    O30   S10  N09  C08   -45.73  30.0  1
 KT0  Var_08    O31   S10  N09  C08  -178.31  30.0  1
 KT0  Var_09    N09   S10  O11  C12    64.12  30.0  3
 KT0  Var_10    O30   S10  O11  C12  -179.03  30.0  3
 KT0  Var_11    O31   S10  O11  C12   -47.66  30.0  3
 KT0  Var_12    H091  N09  S10  O11  -107.99  30.0  3
 KT0  Var_13    H091  N09  S10  O30   140.09  30.0  3
 KT0  Var_14    H091  N09  S10  O31     7.51  30.0  3
 KT0  Var_15    H121  C12  O11  S10   109.93  30.0  2
 KT0  Var_16    H122  C12  O11  S10    -8.94  30.0  2

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
 KT0  chir_01  C13  O29  C14  C12  negativ
 KT0  chir_02  C14  O15  C13  C16  positiv
 KT0  chir_03  C16  O17  C14  C18  positiv
 KT0  chir_04  C18  O29  N19  C16  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
 KT0  plan-1  C02   0.020
 KT0  plan-1  C03   0.020
 KT0  plan-1  C04   0.020
 KT0  plan-1  C05   0.020
 KT0  plan-1  C06   0.020
 KT0  plan-1  C07   0.020
 KT0  plan-1  C08   0.020
 KT0  plan-1  H031  0.020
 KT0  plan-1  H041  0.020
 KT0  plan-1  H051  0.020
 KT0  plan-1  H061  0.020
 KT0  plan-1  O01   0.020
 KT0  plan-2  C20   0.020
 KT0  plan-2  C22   0.020
 KT0  plan-2  C24   0.020
 KT0  plan-2  C26   0.020
 KT0  plan-2  C28   0.020
 KT0  plan-2  C18   0.020
 KT0  plan-2  N19   0.020
 KT0  plan-2  N21   0.020
 KT0  plan-2  N23   0.020
 KT0  plan-2  N27   0.020
 KT0  plan-2  H221  0.020
 KT0  plan-2  H281  0.020
 KT0  plan-2  N25   0.020
 KT0  plan-3  C24   0.020
 KT0  plan-3  N25   0.020
 KT0  plan-3  H252  0.020
 KT0  plan-3  H251  0.020
 KT0  plan-4  C07   0.020
 KT0  plan-4  C08   0.020
 KT0  plan-4  N09   0.020
 KT0  plan-4  O32   0.020
 KT0  plan-4  S10   0.020
 KT0  plan-4  H091  0.020

