# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 09:50:05 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: [3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxidanylidene-1,4-dihydroquinazolin-7-yl] sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(OC)c(CN2Cc3cc(OC)c(O[S](N)(=O)=O)cc3NC2=O)c1
#
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
 A9Q  A9Q  '[3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxidanylidene-1,4-dihydroquinazolin-7-yl] sulfamate'  ligand  50  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A9Q
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
 A9Q  C4   C  CR66  0   0.366  -1.0508  -1.2089  -1.1050
 A9Q  C14  C  CR6   0   0.350   3.8002  -0.6956   0.5392
 A9Q  C5   C  CR66  0  -0.006  -0.5283   0.0728  -1.1235
 A9Q  C6   C  CR16  0  -0.433  -1.3474   1.1618  -0.8484
 A9Q  C8   C  CR6   0   0.703   1.1130  -2.1962  -1.6654
 A9Q  C10  C  C     0  -0.238   0.9195   0.2837  -1.4370
 A9Q  C12  C  CR6   0   0.021   3.7779  -0.1104  -0.7378
 A9Q  C13  C  CR16  0  -0.386   4.4232   1.0952  -0.9379
 A9Q  C3   C  CR16  0  -0.390  -2.3986  -1.4012  -0.8135
 A9Q  C1   C  CR6   0   0.351  -2.6930   0.9889  -0.5581
 A9Q  C15  C  CR16  0  -0.372   4.4635  -0.0475   1.5700
 A9Q  C16  C  CR16  0  -0.380   5.1160   1.1660   1.3528
 A9Q  C17  C  CR6   0   0.373   5.1049   1.7448   0.0939
 A9Q  C2   C  CR6   0   0.274  -3.2028  -0.3120  -0.5594
 A9Q  C21  C  CH3   0  -0.433   3.1379  -2.4974   1.9327
 A9Q  C28  C  CH3   0  -0.440  -3.0895   3.3110  -0.2927
 A9Q  N25  N  NC2   0  -0.879  -6.0305   0.8542   1.3009
 A9Q  N7   N  NR16  0  -0.791  -0.2231  -2.2829  -1.3804
 A9Q  N9   N  NR6   0  -0.507   1.6498  -0.9511  -1.6553
 A9Q  O18  O  O2    0  -0.478   5.7075   2.9118  -0.2272
 A9Q  O22  O  O2    0  -0.481  -3.5614   1.9756  -0.2716
 A9Q  O23  O  OC2   0  -0.600  -4.5516  -0.5155  -0.3554
 A9Q  O29  O  O     0  -0.529   1.7507  -3.2095  -1.9188
 A9Q  S24  S  S     0   1.556  -5.1546  -0.5038   1.1687
 A9Q  H1   H  HCR6  0   0.289  -0.9112   2.1525  -0.8675
 A9Q  H2   H  HCH2  0   0.259   3.2100  -0.1684  -2.7869
 A9Q  H3   H  HCH2  0   0.281   3.5047  -1.7542  -2.0974
 A9Q  H4   H  H     0   0.258   1.0204   0.9208  -2.3243
 A9Q  H5   H  H     0   0.262   1.3873   0.8359  -0.6153
 A9Q  H6   H  HCR6  0   0.259   4.4031   1.5487  -1.9228
 A9Q  H7   H  HCR6  0   0.291  -2.8252  -2.3968  -0.8006
 A9Q  H8   H  HCR6  0   0.280   4.4942  -0.4675   2.5662
 A9Q  H9   H  HCR6  0   0.280   5.6237   1.6302   2.1872
 A9Q  H10  H  HCH3  0   0.257   6.8570   4.4718   0.3189
 A9Q  H11  H  HCH3  0   0.224   5.7951   3.8918   1.6128
 A9Q  H12  H  HCH3  0   0.225   7.2493   2.9699   1.1743
 A9Q  H13  H  HCH3  0   0.257   2.5730  -3.4188   1.8142
 A9Q  H14  H  HCH3  0   0.224   4.1420  -2.7441   2.2891
 A9Q  H15  H  HCH3  0   0.224   2.6441  -1.8766   2.6856
 A9Q  H16  H  HCH3  0   0.266  -3.9429   3.9419  -0.0596
 A9Q  H17  H  HCH3  0   0.235  -2.3114   3.4775   0.4558
 A9Q  H18  H  HCH3  0   0.236  -2.7030   3.5862  -1.2765
 A9Q  H19  H  HNC2  0   0.431  -6.8557   0.8756   0.7121
 A9Q  H20  H  HNC2  0   0.426  -5.4888   1.7079   1.2274
 A9Q  H21  H  HNR6  0   0.411  -0.6158  -3.2107  -1.4014
 A9Q  C11  C  CH2   0  -0.363   3.0693  -0.7791  -1.8891
 A9Q  O19  O  O2    0  -0.461   3.1610  -1.8766   0.6669
 A9Q  C20  C  CH3   0  -0.435   6.4335   3.5828   0.7801
 A9Q  O26  O  OS    0  -0.632  -4.0380  -0.4234   2.0767
 A9Q  O27  O  OS    0  -0.632  -6.0721  -1.6140   1.1882

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
 A9Q  C21  O19  single    1.410  0.020  1.410
 A9Q  O19  C14  single    1.349  0.020  1.349
 A9Q  C15  C14  aromatic  1.387  0.020  1.387
 A9Q  C15  C16  aromatic  1.395  0.020  1.395
 A9Q  C14  C12  aromatic  1.405  0.020  1.405
 A9Q  C16  C17  aromatic  1.386  0.020  1.386
 A9Q  C12  C11  single    1.508  0.020  1.508
 A9Q  C12  C13  aromatic  1.382  0.020  1.382
 A9Q  C11  N9   single    1.449  0.020  1.449
 A9Q  C17  C13  aromatic  1.397  0.020  1.397
 A9Q  C17  O18  single    1.352  0.020  1.352
 A9Q  C20  O18  single    1.411  0.020  1.411
 A9Q  N9   C10  single    1.451  0.020  1.451
 A9Q  N9   C8   single    1.356  0.020  1.356
 A9Q  O29  C8   double    1.224  0.020  1.224
 A9Q  C10  C5   single    1.496  0.020  1.496
 A9Q  C8   N7   single    1.369  0.020  1.369
 A9Q  N7   C4   single    1.384  0.020  1.384
 A9Q  C5   C4   aromatic  1.384  0.020  1.384
 A9Q  C5   C6   aromatic  1.390  0.020  1.390
 A9Q  C4   C3   aromatic  1.392  0.020  1.392
 A9Q  C6   C1   aromatic  1.387  0.020  1.387
 A9Q  C3   C2   aromatic  1.378  0.020  1.378
 A9Q  C28  O22  single    1.416  0.020  1.416
 A9Q  C1   C2   aromatic  1.397  0.020  1.397
 A9Q  C1   O22  single    1.345  0.020  1.345
 A9Q  C2   O23  single    1.379  0.020  1.379
 A9Q  O23  S24  single    1.639  0.020  1.639
 A9Q  O27  S24  deloc     1.440  0.020  1.440
 A9Q  S24  N25  single    1.621  0.020  1.621
 A9Q  S24  O26  deloc     1.441  0.020  1.441
 A9Q  C6   H1   single    0.930  0.020  1.080
 A9Q  C11  H2   single    0.970  0.020  1.090
 A9Q  C11  H3   single    0.970  0.020  1.090
 A9Q  C10  H4   single    0.970  0.020  1.090
 A9Q  C10  H5   single    0.970  0.020  1.090
 A9Q  C13  H6   single    0.930  0.020  1.080
 A9Q  C3   H7   single    0.930  0.020  1.080
 A9Q  C15  H8   single    0.930  0.020  1.080
 A9Q  C16  H9   single    0.930  0.020  1.080
 A9Q  C20  H10  single    0.970  0.020  1.090
 A9Q  C20  H11  single    0.970  0.020  1.090
 A9Q  C20  H12  single    0.970  0.020  1.090
 A9Q  C21  H13  single    0.970  0.020  1.090
 A9Q  C21  H14  single    0.970  0.020  1.090
 A9Q  C21  H15  single    0.970  0.020  1.090
 A9Q  C28  H16  single    0.970  0.020  1.090
 A9Q  C28  H17  single    0.970  0.020  1.090
 A9Q  C28  H18  single    0.970  0.020  1.090
 A9Q  N25  H19  single    0.890  0.020  1.040
 A9Q  N25  H20  single    0.890  0.020  1.040
 A9Q  N7   H21  single    0.860  0.020  1.020

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
 A9Q  N7   C4   C3   120.90  3.000
 A9Q  C3   C4   C5   119.75  3.000
 A9Q  N7   C4   C5   119.36  3.000
 A9Q  O19  C14  C15  124.44  3.000
 A9Q  C15  C14  C12  119.25  3.000
 A9Q  O19  C14  C12  116.31  3.000
 A9Q  C10  C5   C6   120.08  3.000
 A9Q  C6   C5   C4   120.02  3.000
 A9Q  C10  C5   C4   119.90  3.000
 A9Q  H1   C6   C1   120.57  3.000
 A9Q  H1   C6   C5   118.42  3.000
 A9Q  C1   C6   C5   121.01  3.000
 A9Q  O29  C8   N9   123.75  3.000
 A9Q  O29  C8   N7   119.95  3.000
 A9Q  N9   C8   N7   116.30  3.000
 A9Q  H5   C10  H4   105.95  3.000
 A9Q  H5   C10  N9   109.09  3.000
 A9Q  H4   C10  N9   109.05  3.000
 A9Q  H5   C10  C5   109.10  3.000
 A9Q  H4   C10  C5   109.89  3.000
 A9Q  N9   C10  C5   113.49  3.000
 A9Q  C13  C12  C11  119.71  3.000
 A9Q  C13  C12  C14  119.18  3.000
 A9Q  C11  C12  C14  121.10  3.000
 A9Q  H6   C13  C17  119.04  3.000
 A9Q  H6   C13  C12  119.19  3.000
 A9Q  C17  C13  C12  121.78  3.000
 A9Q  H7   C3   C2   119.65  3.000
 A9Q  H7   C3   C4   120.71  3.000
 A9Q  C2   C3   C4   119.64  3.000
 A9Q  O22  C1   C2   116.59  3.000
 A9Q  O22  C1   C6   125.39  3.000
 A9Q  C2   C1   C6   118.02  3.000
 A9Q  H8   C15  C16  117.91  3.000
 A9Q  H8   C15  C14  121.12  3.000
 A9Q  C16  C15  C14  120.97  3.000
 A9Q  H9   C16  C17  121.70  3.000
 A9Q  H9   C16  C15  118.22  3.000
 A9Q  C17  C16  C15  120.08  3.000
 A9Q  O18  C17  C16  124.94  3.000
 A9Q  O18  C17  C13  116.33  3.000
 A9Q  C16  C17  C13  118.73  3.000
 A9Q  O23  C2   C1   119.61  3.000
 A9Q  O23  C2   C3   118.78  3.000
 A9Q  C1   C2   C3   121.56  3.000
 A9Q  H15  C21  H14  108.56  3.000
 A9Q  H15  C21  H13  108.75  3.000
 A9Q  H14  C21  H13  108.74  3.000
 A9Q  H15  C21  O19  112.06  3.000
 A9Q  H14  C21  O19  112.14  3.000
 A9Q  H13  C21  O19  106.49  3.000
 A9Q  H18  C28  H17  109.07  3.000
 A9Q  H18  C28  H16  108.96  3.000
 A9Q  H17  C28  H16  108.90  3.000
 A9Q  H18  C28  O22  111.64  3.000
 A9Q  H17  C28  O22  111.76  3.000
 A9Q  H16  C28  O22  106.41  3.000
 A9Q  H20  N25  H19  112.03  3.000
 A9Q  H20  N25  S24  114.25  3.000
 A9Q  H19  N25  S24  114.20  3.000
 A9Q  H21  N7   C8   115.74  3.000
 A9Q  H21  N7   C4   119.06  3.000
 A9Q  C8   N7   C4   125.18  3.000
 A9Q  C10  N9   C8   125.68  3.000
 A9Q  C8   N9   C11  119.71  3.000
 A9Q  C10  N9   C11  114.60  3.000
 A9Q  C20  O18  C17  118.04  3.000
 A9Q  C28  O22  C1   118.25  3.000
 A9Q  S24  O23  C2   119.75  3.000
 A9Q  O27  S24  O26  121.86  3.000
 A9Q  O26  S24  O23  107.53  3.000
 A9Q  O27  S24  O23  103.97  3.000
 A9Q  O26  S24  N25  108.69  3.000
 A9Q  O27  S24  N25  107.48  3.000
 A9Q  O23  S24  N25  106.29  3.000
 A9Q  H3   C11  H2   106.95  3.000
 A9Q  H3   C11  N9   108.46  3.000
 A9Q  H2   C11  N9   108.93  3.000
 A9Q  H3   C11  C12  110.82  3.000
 A9Q  H2   C11  C12  108.55  3.000
 A9Q  N9   C11  C12  112.94  3.000
 A9Q  C21  O19  C14  118.57  3.000
 A9Q  H12  C20  H11  108.61  3.000
 A9Q  H12  C20  H10  108.69  3.000
 A9Q  H11  C20  H10  108.61  3.000
 A9Q  H12  C20  O18  112.00  3.000
 A9Q  H11  C20  O18  112.17  3.000
 A9Q  H10  C20  O18  106.64  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
 A9Q  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 A9Q  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 A9Q  CONST_03  C17  C16  C15  C14     0.00   0.0  0
 A9Q  CONST_04  C17  C13  C12  C14     0.00   0.0  0
 A9Q  CONST_05  C2   C3   C4   C5      0.00   0.0  0
 A9Q  CONST_06  C2   C1   C6   C5      0.00   0.0  0
 A9Q  CONST_07  C3   C4   C5   C6      0.00   0.0  0
 A9Q  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 A9Q  CONST_09  C16  C15  C14  C12     0.00   0.0  0
 A9Q  CONST_10  C16  C17  C13  C12     0.00   0.0  0
 A9Q  CONST_11  C15  C14  C12  C13     0.00   0.0  0
 A9Q  CONST_12  C15  C16  C17  C13     0.00   0.0  0
 A9Q  CONST_13  N9   C8   N7   C4      0.00   0.0  0
 A9Q  CONST_14  N7   C8   N9   C10     0.00   0.0  0
 A9Q  CONST_15  O23  C2   C3   C4    180.00   0.0  0
 A9Q  CONST_16  O22  C1   C6   C5    180.00   0.0  0
 A9Q  CONST_17  O23  C2   C1   C6    180.00   0.0  0
 A9Q  CONST_18  C15  C14  C12  C11   180.00   0.0  0
 A9Q  CONST_19  C17  C13  C12  C11   180.00   0.0  0
 A9Q  CONST_20  O18  C17  C13  C12   180.00   0.0  0
 A9Q  CONST_21  O19  C14  C12  C13   180.00   0.0  0
 A9Q  CONST_22  O22  C1   C2   C3    180.00   0.0  0
 A9Q  CONST_23  O18  C17  C16  C15   180.00   0.0  0
 A9Q  CONST_24  O19  C14  C15  C16   180.00   0.0  0
 A9Q  CONST_25  O29  C8   N7   C4    180.00   0.0  0
 A9Q  CONST_26  N7   C8   N9   C11   180.00   0.0  0
 A9Q  CONST_27  O29  C8   N9   C10   180.00   0.0  0
 A9Q  CONST_28  H1   C6   C5   C4    180.00   0.0  0
 A9Q  CONST_29  H9   C16  C15  C14   180.00   0.0  0
 A9Q  CONST_30  H6   C13  C12  C14   180.00   0.0  0
 A9Q  CONST_31  H7   C3   C4   C5    180.00   0.0  0
 A9Q  CONST_32  H8   C15  C14  C12   180.00   0.0  0
 A9Q  CONST_33  H21  N7   C8   N9    180.00   0.0  0
 A9Q  CONST_34  O29  C8   N9   C11     0.00   0.0  0
 A9Q  Var_01    N9   C11  C12  C14    61.03  30.0  2
 A9Q  Var_02    C12  C11  N9   C8   -120.47  30.0  2
 A9Q  Var_03    H4   C10  C5   C4    120.50  30.0  1
 A9Q  Var_04    O27  S24  O23  C2   -137.26  30.0  3
 A9Q  Var_05    H13  C21  O19  C14   179.57  30.0  3
 A9Q  Var_06    H16  C28  O22  C1    178.72  30.0  3
 A9Q  Var_07    H10  C20  O18  C17   178.48  30.0  3
 A9Q  Var_08    H19  N25  S24  O23    66.05  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
 A9Q  plan-1  C14  0.020
 A9Q  plan-1  C12  0.020
 A9Q  plan-1  C13  0.020
 A9Q  plan-1  C15  0.020
 A9Q  plan-1  C16  0.020
 A9Q  plan-1  C17  0.020
 A9Q  plan-1  O18  0.020
 A9Q  plan-1  H6   0.020
 A9Q  plan-1  H8   0.020
 A9Q  plan-1  H9   0.020
 A9Q  plan-1  C11  0.020
 A9Q  plan-1  O19  0.020
 A9Q  plan-2  C4   0.020
 A9Q  plan-2  C5   0.020
 A9Q  plan-2  C6   0.020
 A9Q  plan-2  C8   0.020
 A9Q  plan-2  C10  0.020
 A9Q  plan-2  C3   0.020
 A9Q  plan-2  C1   0.020
 A9Q  plan-2  C2   0.020
 A9Q  plan-2  N7   0.020
 A9Q  plan-2  N9   0.020
 A9Q  plan-2  O22  0.020
 A9Q  plan-2  O23  0.020
 A9Q  plan-2  O29  0.020
 A9Q  plan-2  H1   0.020
 A9Q  plan-2  H7   0.020
 A9Q  plan-2  H21  0.020
 A9Q  plan-2  C11  0.020

