# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 13:51:35 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(Nc2ccc(cc2)[S](N)(=O)=O)ncn1
#
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
 U55  U55  4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide  ligand  29  18  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U55
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
 U55  N17   N  NH2   0  -0.829   0.4907   0.0144   6.3913
 U55  C11   C  CR6   0   0.508   0.0014   0.0732   5.1417
 U55  N12   N  N     0  -0.474  -1.3301   0.2179   5.0134
 U55  C13   C  CR16  0   0.075  -1.7946   0.2477   3.7832
 U55  N14   N  N     0  -0.496  -1.1173   0.1527   2.6511
 U55  C16   C  CR16  0  -0.506   0.8245  -0.0347   4.0193
 U55  C15   C  CR6   0   0.574   0.2046   0.0103   2.7764
 U55  N18   N  NH1   0  -0.781   0.9845  -0.0985   1.6559
 U55  C01   C  CR6   0   0.390   0.6739  -0.0681   0.3123
 U55  C06   C  CR16  0  -0.306  -0.6044   0.1635  -0.2159
 U55  C05   C  CR16  0  -0.205  -0.7935   0.1812  -1.5844
 U55  C02   C  CR16  0  -0.357   1.7387  -0.2816  -0.5762
 U55  C03   C  CR16  0  -0.221   1.5445  -0.2676  -1.9410
 U55  C04   C  CR6   0  -0.240   0.2729  -0.0324  -2.4483
 U55  S07   S  S     0   1.358  -0.0012  -0.0156  -4.1852
 U55  O08   O  OS    0  -0.656   1.1667  -0.6026  -4.8310
 U55  O09   O  OS    0  -0.671  -1.3079  -0.5839  -4.4873
 U55  N10   N  NC2   0  -0.887  -0.1485   1.6074  -4.4766
 U55  H171  H  HNH2  0   0.396  -0.1109   0.2536   7.1606
 U55  H172  H  HNH2  0   0.404   1.4814   0.0612   6.5530
 U55  H131  H  HCR6  0   0.253  -2.8691   0.3645   3.6809
 U55  H161  H  HCR6  0   0.281   1.8970  -0.1441   4.1165
 U55  H181  H  HNH1  0   0.419   1.9652  -0.2337   1.8494
 U55  H061  H  HCR6  0   0.299  -1.4426   0.3230   0.4411
 U55  H051  H  HCR6  0   0.282  -1.7885   0.3634  -1.9690
 U55  H021  H  HCR6  0   0.281   2.7330  -0.4672  -0.1881
 U55  H031  H  HCR6  0   0.283   2.3857  -0.4421  -2.5974
 U55  H101  H  HNC2  0   0.416  -0.5569   1.7825  -5.3904
 U55  H102  H  HNC2  0   0.412   0.7354   2.0991  -4.3935

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
 U55  N17  C11   single    1.343  0.020  1.343
 U55  N17  H171  single    0.890  0.020  1.040
 U55  N17  H172  single    0.890  0.020  1.040
 U55  C11  N12   aromatic  1.346  0.020  1.346
 U55  C11  C16   aromatic  1.396  0.020  1.396
 U55  N12  C13   aromatic  1.315  0.020  1.315
 U55  C13  N14   aromatic  1.323  0.020  1.323
 U55  C13  H131  single    0.930  0.020  1.080
 U55  N14  C15   aromatic  1.335  0.020  1.335
 U55  C16  C15   aromatic  1.390  0.020  1.390
 U55  C16  H161  single    0.930  0.020  1.080
 U55  C15  N18   single    1.369  0.020  1.369
 U55  N18  C01   single    1.379  0.020  1.379
 U55  N18  H181  single    0.860  0.020  1.020
 U55  C01  C06   aromatic  1.402  0.020  1.402
 U55  C01  C02   aromatic  1.403  0.020  1.403
 U55  C06  C05   aromatic  1.382  0.020  1.382
 U55  C06  H061  single    0.930  0.020  1.080
 U55  C05  C04   aromatic  1.389  0.020  1.389
 U55  C05  H051  single    0.930  0.020  1.080
 U55  C02  C03   aromatic  1.379  0.020  1.379
 U55  C02  H021  single    0.930  0.020  1.080
 U55  C03  C04   aromatic  1.389  0.020  1.389
 U55  C03  H031  single    0.930  0.020  1.080
 U55  C04  S07   single    1.758  0.020  1.758
 U55  S07  O08   double    1.458  0.020  1.458
 U55  S07  O09   double    1.457  0.020  1.457
 U55  S07  N10   single    1.656  0.020  1.656
 U55  N10  H101  single    0.890  0.020  1.040
 U55  N10  H102  single    0.890  0.020  1.040

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
 U55  H172  N17  H171  117.10  3.000
 U55  H172  N17  C11   120.45  3.000
 U55  H171  N17  C11   118.91  3.000
 U55  C16   C11  N12   121.00  3.000
 U55  C16   C11  N17   121.99  3.000
 U55  N12   C11  N17   116.99  3.000
 U55  C13   N12  C11   116.17  3.000
 U55  H131  C13  N14   115.72  3.000
 U55  H131  C13  N12   116.11  3.000
 U55  N14   C13  N12   128.18  3.000
 U55  C15   N14  C13   115.74  3.000
 U55  H161  C16  C15   121.71  3.000
 U55  H161  C16  C11   121.32  3.000
 U55  C15   C16  C11   116.98  3.000
 U55  N18   C15  C16   118.37  3.000
 U55  N18   C15  N14   119.70  3.000
 U55  C16   C15  N14   121.93  3.000
 U55  H181  N18  C01   114.12  3.000
 U55  H181  N18  C15   114.04  3.000
 U55  C01   N18  C15   131.84  3.000
 U55  C02   C01  C06   118.58  3.000
 U55  C02   C01  N18   116.27  3.000
 U55  C06   C01  N18   125.15  3.000
 U55  H061  C06  C05   119.73  3.000
 U55  H061  C06  C01   120.28  3.000
 U55  C05   C06  C01   119.99  3.000
 U55  H051  C05  C04   120.72  3.000
 U55  H051  C05  C06   118.68  3.000
 U55  C04   C05  C06   120.60  3.000
 U55  H021  C02  C03   119.06  3.000
 U55  H021  C02  C01   119.72  3.000
 U55  C03   C02  C01   121.22  3.000
 U55  H031  C03  C04   121.19  3.000
 U55  H031  C03  C02   119.32  3.000
 U55  C04   C03  C02   119.49  3.000
 U55  S07   C04  C03   120.33  3.000
 U55  S07   C04  C05   119.55  3.000
 U55  C03   C04  C05   120.11  3.000
 U55  N10   S07  O09   105.43  3.000
 U55  N10   S07  O08   112.83  3.000
 U55  O09   S07  O08   118.01  3.000
 U55  N10   S07  C04   101.37  3.000
 U55  O09   S07  C04   109.94  3.000
 U55  O08   S07  C04   107.99  3.000
 U55  H102  N10  H101  109.89  3.000
 U55  H102  N10  S07   112.53  3.000
 U55  H101  N10  S07   111.28  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
 U55  CONST_01  N14   C13  N12  C11     0.00   0.0  0
 U55  CONST_02  N14   C15  C16  C11     0.00   0.0  0
 U55  CONST_03  C15   C16  C11  N12     0.00   0.0  0
 U55  CONST_04  C15   N14  C13  N12     0.00   0.0  0
 U55  CONST_05  C16   C11  N12  C13     0.00   0.0  0
 U55  CONST_06  C16   C15  N14  C13     0.00   0.0  0
 U55  CONST_07  C04   C05  C06  C01     0.00   0.0  0
 U55  CONST_08  C04   C03  C02  C01     0.00   0.0  0
 U55  CONST_09  C03   C02  C01  C06     0.00   0.0  0
 U55  CONST_10  C03   C04  C05  C06     0.00   0.0  0
 U55  CONST_11  C02   C01  C06  C05     0.00   0.0  0
 U55  CONST_12  C02   C03  C04  C05     0.00   0.0  0
 U55  CONST_13  C13   N12  C11  N17   180.00   0.0  0
 U55  CONST_14  C15   C16  C11  N17   180.00   0.0  0
 U55  CONST_15  N18   C15  C16  C11   180.00   0.0  0
 U55  CONST_16  N18   C15  N14  C13   180.00   0.0  0
 U55  CONST_17  C05   C06  C01  N18   180.00   0.0  0
 U55  CONST_18  C03   C02  C01  N18   180.00   0.0  0
 U55  CONST_19  S07   C04  C05  C06   180.00   0.0  0
 U55  CONST_20  S07   C04  C03  C02   180.00   0.0  0
 U55  CONST_21  H131  C13  N12  C11   180.00   0.0  0
 U55  CONST_22  H161  C16  C11  N12   180.00   0.0  0
 U55  CONST_23  H051  C05  C06  C01   180.00   0.0  0
 U55  CONST_24  H031  C03  C02  C01   180.00   0.0  0
 U55  CONST_25  H021  C02  C01  C06   180.00   0.0  0
 U55  CONST_26  H061  C06  C01  C02   180.00   0.0  0
 U55  CONST_27  H171  N17  C11  N12     0.00   0.0  0
 U55  CONST_28  H172  N17  C11  N12   180.00   0.0  0
 U55  Var_01    C01   N18  C15  N14     1.34  30.0  2
 U55  Var_02    C06   C01  N18  C15     3.49  30.0  2
 U55  Var_03    O08   S07  C04  C05  -165.25  30.0  2
 U55  Var_04    H101  N10  S07  C04  -164.67  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
 U55  plan-1  N17   0.020
 U55  plan-1  C11   0.020
 U55  plan-1  N12   0.020
 U55  plan-1  C13   0.020
 U55  plan-1  N14   0.020
 U55  plan-1  C16   0.020
 U55  plan-1  C15   0.020
 U55  plan-1  N18   0.020
 U55  plan-1  H131  0.020
 U55  plan-1  H161  0.020
 U55  plan-2  N18   0.020
 U55  plan-2  C01   0.020
 U55  plan-2  C06   0.020
 U55  plan-2  C05   0.020
 U55  plan-2  C02   0.020
 U55  plan-2  C03   0.020
 U55  plan-2  C04   0.020
 U55  plan-2  S07   0.020
 U55  plan-2  H061  0.020
 U55  plan-2  H051  0.020
 U55  plan-2  H021  0.020
 U55  plan-2  H031  0.020
 U55  plan-3  N17   0.020
 U55  plan-3  C11   0.020
 U55  plan-3  H171  0.020
 U55  plan-3  H172  0.020

