# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:35:19 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nn2c(Cc3ccc4OCOc4c3)nc5cc(ccc5c2n1)[S](N)(=O)=O
#
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
 W2D  W2D  2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide  ligand  42  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 OK
;

data_comp_W2D
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
 W2D  C21   C  CR16  0  -0.370  -3.2419   0.6083   0.8522
 W2D  C22   C  CR56  0   0.307  -4.1998  -0.3623   0.7146
 W2D  O23   O  O     0  -0.487  -4.7787  -1.1212   1.6774
 W2D  C24   C  CH2   0   0.069  -5.5669  -2.0888   0.9969
 W2D  O25   O  O     0  -0.486  -5.6850  -1.6537  -0.3509
 W2D  C26   C  CR56  0   0.287  -4.7501  -0.6858  -0.5167
 W2D  C27   C  CR16  0  -0.331  -4.3643  -0.0474  -1.6672
 W2D  C28   C  CR16  0  -0.324  -3.3836   0.9453  -1.5391
 W2D  C20   C  CR6   0   0.132  -2.8274   1.2734  -0.3126
 W2D  C19   C  CH2   0  -0.637  -1.7739   2.3375  -0.2216
 W2D  C9    C  CR6   0   0.511  -0.3869   1.7854  -0.1214
 W2D  N8    N  N     0  -0.451  -0.1286   0.5263  -0.1584
 W2D  C7    C  CR66  0   0.240   1.1647   0.0927  -0.0524
 W2D  C6    C  CR16  0  -0.296   1.4064  -1.2909  -0.0851
 W2D  C5    C  CR6   0  -0.202   2.6948  -1.7487   0.0260
 W2D  S2    S  S     0   1.367   2.9956  -3.4976   0.0315
 W2D  O3    O  OS    0  -0.661   3.9527  -3.8114   1.0813
 W2D  O1    O  OS    0  -0.644   1.7040  -4.1687   0.0459
 W2D  N4    N  NC2   0  -0.886   3.8062  -3.6802  -1.3913
 W2D  C18   C  CR16  0  -0.225   3.7887  -0.8816   0.1730
 W2D  C17   C  CR16  0  -0.288   3.5658   0.4709   0.2047
 W2D  C16   C  CR66  0  -0.017   2.2587   0.9644   0.0946
 W2D  C15   C  CR56  0   0.583   1.9384   2.3498   0.1270
 W2D  N14   N  N     0  -0.498   2.6706   3.4289   0.2494
 W2D  N10   N  N     0  -0.427   0.6275   2.6927   0.0171
 W2D  N11   N  N     0  -0.321   0.4973   4.0323   0.0635
 W2D  C12   C  CR5   0   0.520   1.7515   4.4281   0.2063
 W2D  N13   N  NH2   0  -0.848   2.1023   5.7251   0.3522
 W2D  H21   H  HCR6  0   0.268  -2.8232   0.8552   1.8195
 W2D  H241  H  HCH2  0   0.233  -5.0689  -3.0639   1.0300
 W2D  H242  H  HCH2  0   0.246  -6.5545  -2.1483   1.4541
 W2D  H27   H  HCR6  0   0.273  -4.7965  -0.2892  -2.6286
 W2D  H28   H  HCR6  0   0.255  -3.0546   1.4688  -2.4280
 W2D  H191  H  HCH2  0   0.304  -1.8174   2.9970  -1.0929
 W2D  H192  H  HCH2  0   0.299  -1.9436   2.9882   0.6414
 W2D  H6    H  HCR6  0   0.294   0.5662  -1.9632  -0.1930
 W2D  H18   H  HCR6  0   0.293   4.7951  -1.2680   0.2589
 W2D  H41N  H  HNC2  0   0.419   3.1990  -3.6444  -2.2037
 W2D  H42N  H  HNC2  0   0.423   4.3618  -4.5307  -1.3984
 W2D  H17   H  HCR6  0   0.280   4.3923   1.1591   0.3180
 W2D  H131  H  HNH2  0   0.398   3.0592   5.9518   0.1384
 W2D  H132  H  HNH2  0   0.398   1.4363   6.4128   0.0407

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
 W2D  C21  C22   aromatic  1.371  0.020  1.371
 W2D  C21  C20   aromatic  1.404  0.020  1.404
 W2D  C22  O23   single    1.356  0.020  1.356
 W2D  C22  C26   aromatic  1.387  0.020  1.387
 W2D  O23  C24   single    1.421  0.020  1.421
 W2D  C24  O25   single    1.421  0.020  1.421
 W2D  O25  C26   single    1.356  0.020  1.356
 W2D  C26  C27   aromatic  1.371  0.020  1.371
 W2D  C27  C28   aromatic  1.401  0.020  1.401
 W2D  C28  C20   aromatic  1.386  0.020  1.386
 W2D  C20  C19   single    1.500  0.020  1.500
 W2D  C19  C9    single    1.496  0.020  1.496
 W2D  C9   N8    aromatic  1.286  0.020  1.286
 W2D  C9   N10   aromatic  1.368  0.020  1.368
 W2D  N8   C7    aromatic  1.368  0.020  1.368
 W2D  C7   C6    aromatic  1.405  0.020  1.405
 W2D  C7   C16   aromatic  1.406  0.020  1.406
 W2D  C6   C5    aromatic  1.372  0.020  1.372
 W2D  C5   S2    single    1.775  0.020  1.775
 W2D  C5   C18   aromatic  1.404  0.020  1.404
 W2D  S2   O3    double    1.455  0.020  1.455
 W2D  S2   O1    double    1.456  0.020  1.456
 W2D  S2   N4    single    1.648  0.020  1.648
 W2D  C18  C17   aromatic  1.371  0.020  1.371
 W2D  C17  C16   aromatic  1.402  0.020  1.402
 W2D  C16  C15   aromatic  1.422  0.020  1.422
 W2D  C15  N14   aromatic  1.310  0.020  1.310
 W2D  C15  N10   aromatic  1.359  0.020  1.359
 W2D  N14  C12   aromatic  1.358  0.020  1.358
 W2D  N10  N11   aromatic  1.347  0.020  1.347
 W2D  N11  C12   aromatic  1.323  0.020  1.323
 W2D  C12  N13   single    1.352  0.020  1.352
 W2D  C21  H21   single    0.930  0.020  1.080
 W2D  C24  H241  single    0.970  0.020  1.090
 W2D  C24  H242  single    0.970  0.020  1.090
 W2D  C27  H27   single    0.930  0.020  1.080
 W2D  C28  H28   single    0.930  0.020  1.080
 W2D  C19  H191  single    0.970  0.020  1.090
 W2D  C19  H192  single    0.970  0.020  1.090
 W2D  C6   H6    single    0.930  0.020  1.080
 W2D  C18  H18   single    0.930  0.020  1.080
 W2D  N4   H41N  single    0.890  0.020  1.040
 W2D  N4   H42N  single    0.890  0.020  1.040
 W2D  C17  H17   single    0.930  0.020  1.080
 W2D  N13  H131  single    0.890  0.020  1.040
 W2D  N13  H132  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
 W2D  H21   C21  C20   121.28  3.000
 W2D  H21   C21  C22   121.43  3.000
 W2D  C20   C21  C22   117.29  3.000
 W2D  C26   C22  O23   109.30  3.000
 W2D  C26   C22  C21   122.11  3.000
 W2D  O23   C22  C21   128.58  3.000
 W2D  C24   O23  C22   106.13  3.000
 W2D  H242  C24  H241  110.53  3.000
 W2D  H242  C24  O25   109.83  3.000
 W2D  H241  C24  O25   109.81  3.000
 W2D  H242  C24  O23   109.80  3.000
 W2D  H241  C24  O23   109.84  3.000
 W2D  O25   C24  O23   106.96  3.000
 W2D  C26   O25  C24   106.09  3.000
 W2D  C27   C26  O25   128.97  3.000
 W2D  C27   C26  C22   121.65  3.000
 W2D  O25   C26  C22   109.36  3.000
 W2D  H27   C27  C28   121.29  3.000
 W2D  H27   C27  C26   121.96  3.000
 W2D  C28   C27  C26   116.74  3.000
 W2D  H28   C28  C20   119.34  3.000
 W2D  H28   C28  C27   118.69  3.000
 W2D  C20   C28  C27   121.96  3.000
 W2D  C19   C20  C28   120.22  3.000
 W2D  C19   C20  C21   119.54  3.000
 W2D  C28   C20  C21   120.24  3.000
 W2D  H192  C19  H191  105.28  3.000
 W2D  H192  C19  C9    108.08  3.000
 W2D  H191  C19  C9    108.22  3.000
 W2D  H192  C19  C20   111.15  3.000
 W2D  H191  C19  C20   110.58  3.000
 W2D  C9    C19  C20   113.16  3.000
 W2D  N10   C9   N8    120.23  3.000
 W2D  N10   C9   C19   116.71  3.000
 W2D  N8    C9   C19   123.06  3.000
 W2D  C7    N8   C9    119.86  3.000
 W2D  C16   C7   C6    118.62  3.000
 W2D  C16   C7   N8    123.15  3.000
 W2D  C6    C7   N8    118.22  3.000
 W2D  H6    C6   C5    122.03  3.000
 W2D  H6    C6   C7    118.74  3.000
 W2D  C5    C6   C7    119.23  3.000
 W2D  C18   C5   S2    118.45  3.000
 W2D  C18   C5   C6    122.30  3.000
 W2D  S2    C5   C6    119.23  3.000
 W2D  N4    S2   O1    113.20  3.000
 W2D  N4    S2   O3    105.99  3.000
 W2D  O1    S2   O3    118.50  3.000
 W2D  N4    S2   C5    100.95  3.000
 W2D  O1    S2   C5    107.70  3.000
 W2D  O3    S2   C5    109.05  3.000
 W2D  H42N  N4   H41N  110.55  3.000
 W2D  H42N  N4   S2    111.59  3.000
 W2D  H41N  N4   S2    113.14  3.000
 W2D  H18   C18  C17   120.13  3.000
 W2D  H18   C18  C5    120.86  3.000
 W2D  C17   C18  C5    119.01  3.000
 W2D  H17   C17  C16   119.79  3.000
 W2D  H17   C17  C18   120.39  3.000
 W2D  C16   C17  C18   119.82  3.000
 W2D  C15   C16  C17   123.45  3.000
 W2D  C15   C16  C7    115.53  3.000
 W2D  C17   C16  C7    121.02  3.000
 W2D  N10   C15  N14   109.81  3.000
 W2D  N10   C15  C16   117.45  3.000
 W2D  N14   C15  C16   132.74  3.000
 W2D  C12   N14  C15   102.99  3.000
 W2D  N11   N10  C15   109.96  3.000
 W2D  N11   N10  C9    126.27  3.000
 W2D  C15   N10  C9    123.78  3.000
 W2D  C12   N11  N10   102.10  3.000
 W2D  N13   C12  N11   123.01  3.000
 W2D  N13   C12  N14   121.79  3.000
 W2D  N11   C12  N14   115.14  3.000
 W2D  H132  N13  H131  114.17  3.000
 W2D  H132  N13  C12   116.77  3.000
 W2D  H131  N13  C12   116.10  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
 W2D  CONST_01  C27   C26  C22  C21     0.00   0.0  0
 W2D  CONST_02  C27   C28  C20  C21     0.00   0.0  0
 W2D  CONST_03  C28   C20  C21  C22     0.00   0.0  0
 W2D  CONST_04  C28   C27  C26  C22     0.00   0.0  0
 W2D  CONST_05  C20   C21  C22  C26     0.00   0.0  0
 W2D  CONST_06  C20   C28  C27  C26     0.00   0.0  0
 W2D  CONST_07  C6    C7   N8   C9    180.00   0.0  0
 W2D  CONST_08  C16   C7   N8   C9      0.00   0.0  0
 W2D  CONST_09  C16   C15  N10  C9      0.00   0.0  0
 W2D  CONST_10  N14   C15  N10  C9    180.00   0.0  0
 W2D  CONST_11  C12   N11  N10  C9    180.00   0.0  0
 W2D  CONST_12  C15   N10  C9   N8      0.00   0.0  0
 W2D  CONST_13  N11   N10  C9   N8    180.00   0.0  0
 W2D  CONST_14  C5    C6   C7   N8    180.00   0.0  0
 W2D  CONST_15  C17   C16  C7   N8    180.00   0.0  0
 W2D  CONST_16  C15   C16  C7   N8      0.00   0.0  0
 W2D  CONST_17  N10   C9   N8   C7      0.00   0.0  0
 W2D  CONST_18  C18   C5   C6   C7      0.00   0.0  0
 W2D  CONST_19  C18   C17  C16  C7      0.00   0.0  0
 W2D  CONST_20  N14   C15  C16  C7    180.00   0.0  0
 W2D  CONST_21  N10   C15  C16  C7      0.00   0.0  0
 W2D  CONST_22  C17   C16  C7   C6      0.00   0.0  0
 W2D  CONST_23  C15   C16  C7   C6    180.00   0.0  0
 W2D  CONST_24  C17   C18  C5   C6      0.00   0.0  0
 W2D  CONST_25  C16   C7   C6   C5      0.00   0.0  0
 W2D  CONST_26  C16   C17  C18  C5      0.00   0.0  0
 W2D  CONST_27  C15   C16  C17  C18   180.00   0.0  0
 W2D  CONST_28  N14   C15  C16  C17     0.00   0.0  0
 W2D  CONST_29  N10   C15  C16  C17   180.00   0.0  0
 W2D  CONST_30  C12   N14  C15  C16   180.00   0.0  0
 W2D  CONST_31  N11   N10  C15  C16   180.00   0.0  0
 W2D  CONST_32  N11   C12  N14  C15     0.00   0.0  0
 W2D  CONST_33  C12   N11  N10  C15     0.00   0.0  0
 W2D  CONST_34  N11   N10  C15  N14     0.00   0.0  0
 W2D  CONST_35  N10   N11  C12  N14     0.00   0.0  0
 W2D  CONST_36  C12   N14  C15  N10     0.00   0.0  0
 W2D  CONST_37  C19   C20  C21  C22   180.00   0.0  0
 W2D  CONST_38  C19   C20  C28  C27   180.00   0.0  0
 W2D  CONST_39  C7    N8   C9   C19   180.00   0.0  0
 W2D  CONST_40  C15   N10  C9   C19   180.00   0.0  0
 W2D  CONST_41  N11   N10  C9   C19     0.00   0.0  0
 W2D  CONST_42  S2    C5   C6   C7    180.00   0.0  0
 W2D  CONST_43  C17   C18  C5   S2    180.00   0.0  0
 W2D  CONST_44  N13   C12  N14  C15   180.00   0.0  0
 W2D  CONST_45  N13   C12  N11  N10   180.00   0.0  0
 W2D  CONST_46  H28   C28  C20  C21   180.00   0.0  0
 W2D  CONST_47  H27   C27  C26  C22   180.00   0.0  0
 W2D  CONST_48  H21   C21  C22  O23     0.00   0.0  0
 W2D  CONST_49  H6    C6   C7   N8      0.00   0.0  0
 W2D  CONST_50  H17   C17  C16  C7    180.00   0.0  0
 W2D  CONST_51  H18   C18  C5   C6    180.00   0.0  0
 W2D  Var_01    O25   C24  O23  C22   -14.30  30.0  1
 W2D  Var_02    C26   C22  O23  C24     8.95  30.0  1
 W2D  Var_03    C27   C26  O25  C24   172.49  30.0  1
 W2D  Var_04    C9    C19  C20  C21    79.15  30.0  2
 W2D  Var_05    N8    C9   C19  C20     2.34  30.0  2
 W2D  Var_06    O3    S2   C5   C6   -135.56  30.0  2
 W2D  Var_07    H41N  N4   S2   C5    -76.34  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
 W2D  plan-1  C19   0.020
 W2D  plan-1  C9    0.020
 W2D  plan-1  N8    0.020
 W2D  plan-1  C7    0.020
 W2D  plan-1  C6    0.020
 W2D  plan-1  C5    0.020
 W2D  plan-1  S2    0.020
 W2D  plan-1  C18   0.020
 W2D  plan-1  C17   0.020
 W2D  plan-1  C16   0.020
 W2D  plan-1  C15   0.020
 W2D  plan-1  N14   0.020
 W2D  plan-1  N10   0.020
 W2D  plan-1  N11   0.020
 W2D  plan-1  C12   0.020
 W2D  plan-1  N13   0.020
 W2D  plan-1  H6    0.020
 W2D  plan-1  H18   0.020
 W2D  plan-1  H17   0.020
 W2D  plan-2  C21   0.020
 W2D  plan-2  C22   0.020
 W2D  plan-2  O23   0.020
 W2D  plan-2  O25   0.020
 W2D  plan-2  C26   0.020
 W2D  plan-2  C27   0.020
 W2D  plan-2  C28   0.020
 W2D  plan-2  C20   0.020
 W2D  plan-2  C19   0.020
 W2D  plan-2  H21   0.020
 W2D  plan-2  H27   0.020
 W2D  plan-2  H28   0.020
 W2D  plan-3  C12   0.020
 W2D  plan-3  N13   0.020
 W2D  plan-3  H131  0.020
 W2D  plan-3  H132  0.020

