# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 16:19:58 2021
#   Inital geometry file: a 130 line input string
#   Ligand name: 5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)c4cccc(O)c4N)[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
 QXG  QXG  5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine  ligand  53  33  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QXG
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
 QXG  N10  N  NR5   0  -0.538  19.7011   -9.9636  11.8664
 QXG  C02  C  CR6   0   0.459  22.4099  -10.7189   9.7833
 QXG  C04  C  CR16  0   0.040  20.6789  -12.1565   9.2966
 QXG  C06  C  CR56  0   0.487  20.3082  -10.6837  10.8798
 QXG  C07  C  CR56  0  -0.002  21.5745  -10.1364  10.7551
 QXG  C09  C  CR15  0   0.113  20.6137   -9.0277  12.2734
 QXG  C11  C  CH1   0   0.181  18.3340  -10.1791  12.3238
 QXG  C13  C  CH1   0   0.024  17.7565   -9.4941  14.4756
 QXG  C14  C  CH2   0  -0.300  18.3231   -8.4357  15.3950
 QXG  C20  C  C     0   0.593  20.3590   -5.4733  15.1809
 QXG  C22  C  CR6   0  -0.119  21.7898   -5.2723  15.4563
 QXG  C23  C  CR16  0  -0.319  22.2043   -4.7464  16.6928
 QXG  C24  C  CR16  0  -0.269  23.5365   -4.5684  16.9718
 QXG  C25  C  CR16  0  -0.371  24.4911   -4.9322  16.0185
 QXG  C26  C  CR6   0   0.314  24.1087   -5.4458  14.8011
 QXG  C28  C  CR6   0   0.259  22.7393   -5.6073  14.4700
 QXG  C30  C  CH1   0  -0.028  18.4650  -10.8396  14.5882
 QXG  C32  C  CH1   0  -0.048  18.2183  -11.4292  13.1945
 QXG  N01  N  NH2   0  -0.816  23.6530  -10.2959   9.5540
 QXG  N03  N  N     0  -0.474  21.9206  -11.7371   9.0665
 QXG  N05  N  N     0  -0.459  19.8058  -11.6971  10.1764
 QXG  N08  N  N     0  -0.442  21.7449   -9.1012  11.6349
 QXG  N15  N  NC1   0  -0.738  17.6600   -7.1640  15.1370
 QXG  N19  N  NC1   0  -0.834  19.5620   -5.6864  16.2831
 QXG  N29  N  NH2   0  -0.850  22.4247   -6.1438  13.2609
 QXG  O12  O  O2    0  -0.504  17.9417   -9.0987  13.1177
 QXG  O17  O  OS    0  -0.633  17.3051   -4.7541  15.5593
 QXG  O18  O  OS    0  -0.647  17.5305   -6.3423  17.4969
 QXG  O21  O  O     0  -0.464  19.8650   -5.4854  14.0645
 QXG  O27  O  OH1   0  -0.640  24.9835   -5.8194  13.8407
 QXG  O31  O  OH1   0  -0.655  17.9176  -11.5885  15.6329
 QXG  O33  O  OH1   0  -0.662  16.9072  -11.9053  13.0739
 QXG  S16  S  S     0   1.538  17.9004   -5.9203  16.1653
 QXG  H1   H  HCR6  0   0.252  20.3449  -12.9843   8.6799
 QXG  H2   H  HCR5  0   0.269  20.3922   -8.2984  13.0361
 QXG  H3   H  HCH1  0   0.289  17.7006  -10.2489  11.4356
 QXG  H4   H  HCH1  0   0.263  16.6859   -9.6124  14.6770
 QXG  H5   H  HCH2  0   0.291  18.1284   -8.7430  16.4227
 QXG  H6   H  HCH2  0   0.244  19.4095   -8.3669  15.2680
 QXG  H7   H  HCR6  0   0.262  21.4694   -4.4438  17.4274
 QXG  H8   H  HCR6  0   0.261  23.8509   -4.1480  17.9164
 QXG  H9   H  HCR6  0   0.277  25.5456   -4.8050  16.2365
 QXG  H10  H  HCH1  0   0.248  19.5431  -10.6792  14.7244
 QXG  H11  H  HCH1  0   0.265  18.9593  -12.1909  12.9244
 QXG  H12  H  HNH2  0   0.404  24.2218  -10.7428   8.8560
 QXG  H13  H  HNH2  0   0.412  24.0534   -9.5440  10.0865
 QXG  H14  H  HNC1  0   0.421  17.7205   -6.8562  14.1715
 QXG  H15  H  HNC1  0   0.449  19.9670   -5.8851  17.1894
 QXG  H16  H  HNH2  0   0.400  21.5119   -5.9614  12.8845
 QXG  H17  H  HNH2  0   0.391  23.1574   -6.2328  12.5791
 QXG  H18  H  HOH1  0   0.481  25.8896   -5.6568  14.1250
 QXG  H19  H  HOH1  0   0.471  18.5406  -12.2794  15.8808
 QXG  H20  H  HOH1  0   0.454  16.6916  -12.3889  13.8805

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
 QXG  N03  C04  aromatic  1.331  0.020  1.331
 QXG  N03  C02  aromatic  1.338  0.020  1.338
 QXG  C04  N05  aromatic  1.322  0.020  1.322
 QXG  N01  C02  single    1.333  0.020  1.333
 QXG  C02  C07  aromatic  1.408  0.020  1.408
 QXG  N05  C06  aromatic  1.332  0.020  1.332
 QXG  C07  C06  aromatic  1.385  0.020  1.385
 QXG  C07  N08  aromatic  1.369  0.020  1.369
 QXG  C06  N10  aromatic  1.364  0.020  1.364
 QXG  N08  C09  aromatic  1.301  0.020  1.301
 QXG  N10  C11  single    1.458  0.020  1.458
 QXG  N10  C09  aromatic  1.369  0.020  1.369
 QXG  C11  O12  single    1.397  0.020  1.397
 QXG  C11  C32  single    1.528  0.020  1.528
 QXG  N29  C28  single    1.360  0.020  1.360
 QXG  O33  C32  single    1.400  0.020  1.400
 QXG  O12  C13  single    1.426  0.020  1.426
 QXG  C32  C30  single    1.533  0.020  1.533
 QXG  O21  C20  double    1.221  0.020  1.221
 QXG  O27  C26  single    1.352  0.020  1.352
 QXG  C13  C30  single    1.525  0.020  1.525
 QXG  C13  C14  single    1.512  0.020  1.512
 QXG  C28  C26  aromatic  1.418  0.020  1.418
 QXG  C28  C22  aromatic  1.409  0.020  1.409
 QXG  C30  O31  single    1.397  0.020  1.397
 QXG  C26  C25  aromatic  1.375  0.020  1.375
 QXG  N15  C14  single    1.457  0.020  1.457
 QXG  N15  S16  single    1.631  0.020  1.631
 QXG  C20  C22  single    1.471  0.020  1.471
 QXG  C20  N19  single    1.377  0.020  1.377
 QXG  O17  S16  double    1.443  0.020  1.443
 QXG  C22  C23  aromatic  1.406  0.020  1.406
 QXG  S16  N19  single    1.682  0.020  1.682
 QXG  S16  O18  double    1.445  0.020  1.445
 QXG  C25  C24  aromatic  1.397  0.020  1.397
 QXG  C23  C24  aromatic  1.373  0.020  1.373
 QXG  C04  H1   single    0.930  0.020  1.080
 QXG  C09  H2   single    0.930  0.020  1.080
 QXG  C11  H3   single    0.970  0.020  1.090
 QXG  C13  H4   single    0.970  0.020  1.090
 QXG  C14  H5   single    0.970  0.020  1.090
 QXG  C14  H6   single    0.970  0.020  1.090
 QXG  C23  H7   single    0.930  0.020  1.080
 QXG  C24  H8   single    0.930  0.020  1.080
 QXG  C25  H9   single    0.930  0.020  1.080
 QXG  C30  H10  single    0.970  0.020  1.090
 QXG  C32  H11  single    0.970  0.020  1.090
 QXG  N01  H12  single    0.860  0.020  1.020
 QXG  N01  H13  single    0.860  0.020  1.020
 QXG  N15  H14  single    0.890  0.020  1.040
 QXG  N19  H15  single    0.860  0.020  1.020
 QXG  N29  H16  single    0.890  0.020  1.040
 QXG  N29  H17  single    0.890  0.020  1.040
 QXG  O27  H18  single    0.850  0.020  0.980
 QXG  O31  H19  single    0.850  0.020  0.980
 QXG  O33  H20  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
 QXG  C11  N10  C09  129.27  3.000
 QXG  C09  N10  C06  106.22  3.000
 QXG  C11  N10  C06  124.50  3.000
 QXG  N03  C02  N01  119.37  3.000
 QXG  N01  C02  C07  122.74  3.000
 QXG  N03  C02  C07  117.89  3.000
 QXG  H1   C04  N05  116.11  3.000
 QXG  H1   C04  N03  115.43  3.000
 QXG  N05  C04  N03  128.45  3.000
 QXG  N05  C06  C07  126.72  3.000
 QXG  C07  C06  N10  105.27  3.000
 QXG  N05  C06  N10  128.01  3.000
 QXG  N08  C07  C06  110.77  3.000
 QXG  N08  C07  C02  133.05  3.000
 QXG  C06  C07  C02  116.18  3.000
 QXG  H2   C09  N08  124.33  3.000
 QXG  H2   C09  N10  122.39  3.000
 QXG  N08  C09  N10  113.27  3.000
 QXG  H3   C11  O12  110.39  3.000
 QXG  H3   C11  C32  111.53  3.000
 QXG  O12  C11  C32  106.72  3.000
 QXG  H3   C11  N10  107.33  3.000
 QXG  C32  C11  N10  111.77  3.000
 QXG  O12  C11  N10  109.11  3.000
 QXG  H4   C13  O12  109.38  3.000
 QXG  H4   C13  C30  110.19  3.000
 QXG  O12  C13  C30  104.75  3.000
 QXG  H4   C13  C14  109.26  3.000
 QXG  C30  C13  C14  113.49  3.000
 QXG  O12  C13  C14  109.64  3.000
 QXG  H6   C14  H5   107.69  3.000
 QXG  H6   C14  N15  112.08  3.000
 QXG  H5   C14  N15  109.36  3.000
 QXG  H6   C14  C13  110.18  3.000
 QXG  H5   C14  C13  108.00  3.000
 QXG  N15  C14  C13  109.43  3.000
 QXG  O21  C20  N19  119.76  3.000
 QXG  N19  C20  C22  115.74  3.000
 QXG  O21  C20  C22  124.48  3.000
 QXG  C28  C22  C23  120.37  3.000
 QXG  C23  C22  C20  120.16  3.000
 QXG  C28  C22  C20  119.46  3.000
 QXG  H7   C23  C24  119.00  3.000
 QXG  H7   C23  C22  120.08  3.000
 QXG  C24  C23  C22  120.88  3.000
 QXG  H8   C24  C25  119.92  3.000
 QXG  H8   C24  C23  120.70  3.000
 QXG  C25  C24  C23  119.38  3.000
 QXG  H9   C25  C26  119.48  3.000
 QXG  H9   C25  C24  119.78  3.000
 QXG  C26  C25  C24  120.74  3.000
 QXG  O27  C26  C28  115.31  3.000
 QXG  C28  C26  C25  121.18  3.000
 QXG  O27  C26  C25  123.51  3.000
 QXG  N29  C28  C26  118.42  3.000
 QXG  C26  C28  C22  117.39  3.000
 QXG  N29  C28  C22  124.07  3.000
 QXG  H10  C30  O31  111.72  3.000
 QXG  H10  C30  C32  109.07  3.000
 QXG  O31  C30  C32  114.24  3.000
 QXG  H10  C30  C13  109.66  3.000
 QXG  O31  C30  C13  110.26  3.000
 QXG  C32  C30  C13  101.39  3.000
 QXG  H11  C32  O33  112.05  3.000
 QXG  H11  C32  C30  112.48  3.000
 QXG  O33  C32  C30  111.09  3.000
 QXG  H11  C32  C11  112.14  3.000
 QXG  C30  C32  C11  101.02  3.000
 QXG  O33  C32  C11  107.46  3.000
 QXG  H13  N01  H12  118.37  3.000
 QXG  H13  N01  C02  121.20  3.000
 QXG  H12  N01  C02  120.40  3.000
 QXG  C04  N03  C02  119.24  3.000
 QXG  C06  N05  C04  111.52  3.000
 QXG  C09  N08  C07  104.47  3.000
 QXG  H14  N15  S16  111.07  3.000
 QXG  H14  N15  C14  113.94  3.000
 QXG  S16  N15  C14  119.12  3.000
 QXG  H15  N19  S16  115.51  3.000
 QXG  H15  N19  C20  121.03  3.000
 QXG  S16  N19  C20  122.50  3.000
 QXG  H17  N29  H16  115.13  3.000
 QXG  H17  N29  C28  118.01  3.000
 QXG  H16  N29  C28  118.17  3.000
 QXG  C13  O12  C11  111.29  3.000
 QXG  H18  O27  C26  110.63  3.000
 QXG  H19  O31  C30  108.89  3.000
 QXG  H20  O33  C32  107.92  3.000
 QXG  O18  S16  O17  121.16  3.000
 QXG  O18  S16  N19  103.23  3.000
 QXG  O17  S16  N19  108.94  3.000
 QXG  O18  S16  N15  108.69  3.000
 QXG  N19  S16  N15  107.20  3.000
 QXG  O17  S16  N15  106.90  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
 QXG  CONST_01  C04  N05  C06  N10  180.00   0.0  0
 QXG  CONST_02  C02  C07  C06  N10  180.00   0.0  0
 QXG  CONST_03  N08  C07  C06  N10    0.00   0.0  0
 QXG  CONST_04  C07  N08  C09  N10    0.00   0.0  0
 QXG  CONST_05  N05  C04  N03  C02    0.00   0.0  0
 QXG  CONST_06  N05  C06  C07  C02    0.00   0.0  0
 QXG  CONST_07  C09  N08  C07  C02  180.00   0.0  0
 QXG  CONST_08  C07  C02  N03  C04    0.00   0.0  0
 QXG  CONST_09  C07  C06  N05  C04    0.00   0.0  0
 QXG  CONST_10  N03  C04  N05  C06    0.00   0.0  0
 QXG  CONST_11  N03  C02  C07  C06    0.00   0.0  0
 QXG  CONST_12  C09  N08  C07  C06    0.00   0.0  0
 QXG  CONST_13  N08  C09  N10  C06    0.00   0.0  0
 QXG  CONST_14  C09  N10  C06  C07    0.00   0.0  0
 QXG  CONST_15  N05  C06  N10  C09  180.00   0.0  0
 QXG  CONST_16  C25  C26  C28  C22    0.00   0.0  0
 QXG  CONST_17  C25  C24  C23  C22    0.00   0.0  0
 QXG  CONST_18  C26  C28  C22  C23    0.00   0.0  0
 QXG  CONST_19  C26  C25  C24  C23    0.00   0.0  0
 QXG  CONST_20  C28  C26  C25  C24    0.00   0.0  0
 QXG  CONST_21  C28  C22  C23  C24    0.00   0.0  0
 QXG  CONST_22  N08  C07  C02  N03  180.00   0.0  0
 QXG  CONST_23  N08  C07  C06  N05  180.00   0.0  0
 QXG  CONST_24  C11  N10  C06  C07  180.00   0.0  0
 QXG  CONST_25  N05  C06  N10  C11    0.00   0.0  0
 QXG  CONST_26  N08  C09  N10  C11  180.00   0.0  0
 QXG  CONST_27  N01  C02  N03  C04  180.00   0.0  0
 QXG  CONST_28  N01  C02  C07  C06  180.00   0.0  0
 QXG  CONST_29  C26  C28  C22  C20  180.00   0.0  0
 QXG  CONST_30  C24  C23  C22  C20  180.00   0.0  0
 QXG  CONST_31  O27  C26  C28  C22  180.00   0.0  0
 QXG  CONST_32  N29  C28  C22  C23  180.00   0.0  0
 QXG  CONST_33  O27  C26  C25  C24  180.00   0.0  0
 QXG  CONST_34  N29  C28  C26  C25  180.00   0.0  0
 QXG  CONST_35  N08  C07  C02  N01    0.00   0.0  0
 QXG  CONST_36  H1   C04  N03  C02  180.00   0.0  0
 QXG  CONST_37  H2   C09  N10  C06  180.00   0.0  0
 QXG  CONST_38  H8   C24  C23  C22  180.00   0.0  0
 QXG  CONST_39  H9   C25  C24  C23  180.00   0.0  0
 QXG  CONST_40  H7   C23  C24  C25  180.00   0.0  0
 QXG  CONST_41  H12  N01  C02  C07  180.00   0.0  0
 QXG  CONST_42  H13  N01  C02  C07    0.00   0.0  0
 QXG  CONST_44  H17  N29  C28  C22  180.00   0.0  0
 QXG  CONST_45  S16  N19  C20  C22  180.00   0.0  0
 QXG  CONST_46  H15  N19  C20  C22    0.00   0.0  0
 QXG  CONST_47  S16  N19  C20  O21    0.00   0.0  0
 QXG  Var_01    O21  C20  C22  C23  154.37  30.0  2
 QXG  Var_02    S16  N15  C14  C13  169.51  30.0  1
 QXG  Var_03    O17  S16  N15  C14  171.20  30.0  3
 QXG  Var_04    N15  S16  N19  C20   55.17  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
 QXG  chir_01  C11  N10  O12  C32  positiv
 QXG  chir_02  C13  O12  C14  C30  positiv
 QXG  chir_03  C30  O31  C13  C32  positiv
 QXG  chir_04  C32  O33  C30  C11  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
 QXG  plan-1  C20  0.020
 QXG  plan-1  C22  0.020
 QXG  plan-1  C23  0.020
 QXG  plan-1  C24  0.020
 QXG  plan-1  C25  0.020
 QXG  plan-1  C26  0.020
 QXG  plan-1  C28  0.020
 QXG  plan-1  N29  0.020
 QXG  plan-1  O27  0.020
 QXG  plan-1  H7   0.020
 QXG  plan-1  H8   0.020
 QXG  plan-1  H9   0.020
 QXG  plan-2  N10  0.020
 QXG  plan-2  C02  0.020
 QXG  plan-2  C04  0.020
 QXG  plan-2  C06  0.020
 QXG  plan-2  C07  0.020
 QXG  plan-2  C09  0.020
 QXG  plan-2  C11  0.020
 QXG  plan-2  N01  0.020
 QXG  plan-2  N03  0.020
 QXG  plan-2  N05  0.020
 QXG  plan-2  N08  0.020
 QXG  plan-2  H1   0.020
 QXG  plan-2  H2   0.020
 QXG  plan-3  C02  0.020
 QXG  plan-3  N01  0.020
 QXG  plan-3  H12  0.020
 QXG  plan-3  H13  0.020
 QXG  plan-4  C28  0.020
 QXG  plan-4  N29  0.020
 QXG  plan-4  H16  0.020
 QXG  plan-4  H17  0.020
 QXG  plan-5  C20  0.020
 QXG  plan-5  C22  0.020
 QXG  plan-5  N19  0.020
 QXG  plan-5  O21  0.020
 QXG  plan-5  S16  0.020
 QXG  plan-5  H15  0.020

