# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 20:46:21 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 2,4-diamino-5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazolin-1-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC
#
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
 TMQ  TMQ  2,4-diamino-5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazolin-1-ium  ligand  51  27  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TMQ
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
 TMQ  N1    N  NR16  1  -0.744   5.7064  -0.2215  -0.7300
 TMQ  C2    C  CR6   0   0.717   6.2479   0.4468   0.2998
 TMQ  N3    N  N     0  -0.502   5.4952   1.0385   1.2092
 TMQ  C4    C  CR6   0   0.514   4.1751   0.9363   1.1499
 TMQ  C3A   C  CR66  0   0.437   4.3559  -0.4648  -0.7967
 TMQ  C4A   C  CR66  0  -0.070   3.5101   0.0489   0.1996
 TMQ  C5    C  CR6   0   0.086   2.1375  -0.3022   0.1919
 TMQ  C6    C  CR6   0   0.052   1.6469  -1.0558  -0.8739
 TMQ  C7    C  CR16  0  -0.280   2.5098  -1.4887  -1.8831
 TMQ  C8    C  CR16  0  -0.332   3.8569  -1.2264  -1.8463
 TMQ  C9    C  CH2   0  -0.373   0.1885  -1.4171  -0.9787
 TMQ  N10   N  NH1   0  -0.701  -0.6201  -0.2376  -1.1744
 TMQ  C11   C  CR6   0   0.452  -1.9098  -0.1194  -0.7319
 TMQ  C12   C  CR16  0  -0.541  -2.4951   1.1531  -0.6737
 TMQ  C13   C  CR6   0   0.347  -3.8041   1.2948  -0.2332
 TMQ  C14   C  CR6   0   0.127  -4.5543   0.1789   0.1541
 TMQ  C15   C  CR6   0   0.370  -3.9632  -1.0826   0.0983
 TMQ  C16   C  CR16  0  -0.551  -2.6534  -1.2418  -0.3527
 TMQ  C17   C  CH3   0  -0.828   1.2091   0.0600   1.3185
 TMQ  O18   O  O2    0  -0.466  -4.4401   2.4763  -0.1394
 TMQ  O19   O  O2    0  -0.484  -5.8452   0.3247   0.5717
 TMQ  O20   O  O2    0  -0.466  -4.7445  -2.1043   0.4930
 TMQ  C21   C  CH3   0  -0.437  -3.7448   3.6499  -0.5078
 TMQ  C22   C  CH3   0  -0.405  -5.9801   0.5244   1.9704
 TMQ  C23   C  CH3   0  -0.438  -4.2111  -3.4125   0.4857
 TMQ  N24   N  NH2   0  -0.812   7.5638   0.5364   0.3915
 TMQ  N25   N  NH2   0  -0.790   3.5131   1.7109   1.9898
 TMQ  HN    H  HNR6  0   0.444   6.3010  -0.6184  -1.4448
 TMQ  H7    H  HCR6  0   0.278   2.1089  -2.0645  -2.7076
 TMQ  H8    H  HCR6  0   0.291   4.5196  -1.6024  -2.6145
 TMQ  H91   H  HCH2  0   0.251  -0.1276  -1.9400  -0.0696
 TMQ  H92   H  HCH2  0   0.260   0.0557  -2.1338  -1.7956
 TMQ  HN1   H  HNH1  0   0.388  -0.1306   0.6194  -1.3700
 TMQ  H12   H  HCR6  0   0.276  -1.9092   2.0145  -0.9669
 TMQ  H16   H  HCR6  0   0.286  -2.2215  -2.2285  -0.4350
 TMQ  H171  H  HCH3  0   0.270   0.8027   1.0691   1.2139
 TMQ  H172  H  HCH3  0   0.285   0.3519  -0.6067   1.3524
 TMQ  H173  H  HCH3  0   0.274   1.6950  -0.0233   2.2887
 TMQ  H211  H  HCH3  0   0.227  -2.8611   3.8153   0.1141
 TMQ  H212  H  HCH3  0   0.227  -3.4374   3.6317  -1.5566
 TMQ  H213  H  HCH3  0   0.260  -4.4355   4.4764  -0.3601
 TMQ  H221  H  HCH3  0   0.216  -5.6113  -0.3321   2.5408
 TMQ  H222  H  HCH3  0   0.216  -5.4509   1.4200   2.3062
 TMQ  H223  H  HCH3  0   0.231  -7.0417   0.6497   2.1803
 TMQ  H231  H  HCH3  0   0.260  -4.9928  -4.0647   0.8676
 TMQ  H232  H  HCH3  0   0.227  -3.9424  -3.7426  -0.5212
 TMQ  H233  H  HCH3  0   0.227  -3.3334  -3.5013   1.1312
 TMQ  HN21  H  HNH2  0   0.431   8.1840   0.1290  -0.2881
 TMQ  HN22  H  HNH2  0   0.429   7.9673   1.0796   1.1360
 TMQ  HN51  H  HNH2  0   0.443   2.5176   1.8317   1.9706
 TMQ  HN52  H  HNH2  0   0.423   4.0396   2.3335   2.5831

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
 TMQ  N1   C2    aromatic  1.342  0.020  1.342
 TMQ  N1   C3A   aromatic  1.374  0.020  1.374
 TMQ  N1   HN    single    0.860  0.020  1.020
 TMQ  C2   N3    aromatic  1.320  0.020  1.320
 TMQ  C2   N24   single    1.322  0.020  1.322
 TMQ  N3   C4    aromatic  1.325  0.020  1.325
 TMQ  C4   C4A   aromatic  1.460  0.020  1.460
 TMQ  C4   N25   single    1.320  0.020  1.320
 TMQ  C3A  C4A   aromatic  1.404  0.020  1.404
 TMQ  C3A  C8    aromatic  1.390  0.020  1.390
 TMQ  C4A  C5    aromatic  1.417  0.020  1.417
 TMQ  C5   C6    aromatic  1.395  0.020  1.395
 TMQ  C5   C17   single    1.504  0.020  1.504
 TMQ  C6   C7    aromatic  1.397  0.020  1.397
 TMQ  C6   C9    single    1.506  0.020  1.506
 TMQ  C7   C8    aromatic  1.373  0.020  1.373
 TMQ  C7   H7    single    0.930  0.020  1.080
 TMQ  C8   H8    single    0.930  0.020  1.080
 TMQ  C9   N10   single    1.443  0.020  1.443
 TMQ  C9   H91   single    0.970  0.020  1.090
 TMQ  C9   H92   single    0.970  0.020  1.090
 TMQ  N10  C11   single    1.369  0.020  1.369
 TMQ  N10  HN1   single    0.890  0.020  1.040
 TMQ  C11  C12   aromatic  1.402  0.020  1.402
 TMQ  C11  C16   aromatic  1.399  0.020  1.399
 TMQ  C12  C13   aromatic  1.388  0.020  1.388
 TMQ  C12  H12   single    0.930  0.020  1.080
 TMQ  C13  C14   aromatic  1.399  0.020  1.399
 TMQ  C13  O18   single    1.345  0.020  1.345
 TMQ  C14  C15   aromatic  1.394  0.020  1.394
 TMQ  C14  O19   single    1.364  0.020  1.364
 TMQ  C15  C16   aromatic  1.394  0.020  1.394
 TMQ  C15  O20   single    1.345  0.020  1.345
 TMQ  C16  H16   single    0.930  0.020  1.080
 TMQ  C17  H171  single    0.970  0.020  1.090
 TMQ  C17  H172  single    0.970  0.020  1.090
 TMQ  C17  H173  single    0.970  0.020  1.090
 TMQ  O18  C21   single    1.413  0.020  1.413
 TMQ  O19  C22   single    1.419  0.020  1.419
 TMQ  O20  C23   single    1.413  0.020  1.413
 TMQ  C21  H211  single    0.970  0.020  1.090
 TMQ  C21  H212  single    0.970  0.020  1.090
 TMQ  C21  H213  single    0.970  0.020  1.090
 TMQ  C22  H221  single    0.970  0.020  1.090
 TMQ  C22  H222  single    0.970  0.020  1.090
 TMQ  C22  H223  single    0.970  0.020  1.090
 TMQ  C23  H231  single    0.970  0.020  1.090
 TMQ  C23  H232  single    0.970  0.020  1.090
 TMQ  C23  H233  single    0.970  0.020  1.090
 TMQ  N24  HN21  single    0.860  0.020  1.020
 TMQ  N24  HN22  single    0.860  0.020  1.020
 TMQ  N25  HN51  single    0.860  0.020  1.020
 TMQ  N25  HN52  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
 TMQ  HN    N1   C3A   118.31  3.000
 TMQ  HN    N1   C2    120.06  3.000
 TMQ  C3A   N1   C2    121.48  3.000
 TMQ  N24   C2   N3    119.29  3.000
 TMQ  N24   C2   N1    119.25  3.000
 TMQ  N3    C2   N1    121.44  3.000
 TMQ  C4    N3   C2    120.16  3.000
 TMQ  N25   C4   C4A   122.82  3.000
 TMQ  N25   C4   N3    115.20  3.000
 TMQ  C4A   C4   N3    121.97  3.000
 TMQ  C8    C3A  C4A   121.34  3.000
 TMQ  C8    C3A  N1    119.13  3.000
 TMQ  C4A   C3A  N1    119.53  3.000
 TMQ  C5    C4A  C3A   119.28  3.000
 TMQ  C5    C4A  C4    126.53  3.000
 TMQ  C3A   C4A  C4    114.19  3.000
 TMQ  C17   C5   C6    119.04  3.000
 TMQ  C17   C5   C4A   122.30  3.000
 TMQ  C6    C5   C4A   118.61  3.000
 TMQ  C9    C6   C7    118.27  3.000
 TMQ  C9    C6   C5    121.57  3.000
 TMQ  C7    C6   C5    120.16  3.000
 TMQ  H7    C7   C8    119.04  3.000
 TMQ  H7    C7   C6    119.11  3.000
 TMQ  C8    C7   C6    121.85  3.000
 TMQ  H8    C8   C7    121.03  3.000
 TMQ  H8    C8   C3A   120.45  3.000
 TMQ  C7    C8   C3A   118.51  3.000
 TMQ  H92   C9   H91   105.77  3.000
 TMQ  H92   C9   N10   111.46  3.000
 TMQ  H91   C9   N10   109.94  3.000
 TMQ  H92   C9   C6    109.05  3.000
 TMQ  H91   C9   C6    109.64  3.000
 TMQ  N10   C9   C6    110.85  3.000
 TMQ  HN1   N10  C11   116.60  3.000
 TMQ  HN1   N10  C9    116.74  3.000
 TMQ  C11   N10  C9    123.69  3.000
 TMQ  C16   C11  C12   119.68  3.000
 TMQ  C16   C11  N10   121.29  3.000
 TMQ  C12   C11  N10   119.03  3.000
 TMQ  H12   C12  C13   121.00  3.000
 TMQ  H12   C12  C11   119.03  3.000
 TMQ  C13   C12  C11   119.97  3.000
 TMQ  O18   C13  C14   115.32  3.000
 TMQ  O18   C13  C12   123.89  3.000
 TMQ  C14   C13  C12   120.79  3.000
 TMQ  O19   C14  C15   120.66  3.000
 TMQ  O19   C14  C13   120.44  3.000
 TMQ  C15   C14  C13   118.89  3.000
 TMQ  O20   C15  C16   123.62  3.000
 TMQ  O20   C15  C14   115.42  3.000
 TMQ  C16   C15  C14   120.96  3.000
 TMQ  H16   C16  C15   120.30  3.000
 TMQ  H16   C16  C11   119.98  3.000
 TMQ  C15   C16  C11   119.70  3.000
 TMQ  H173  C17  H172  106.11  3.000
 TMQ  H173  C17  H171  108.78  3.000
 TMQ  H172  C17  H171  106.03  3.000
 TMQ  H173  C17  C5    111.94  3.000
 TMQ  H172  C17  C5    111.27  3.000
 TMQ  H171  C17  C5    112.35  3.000
 TMQ  C21   O18  C13   118.60  3.000
 TMQ  C22   O19  C14   113.99  3.000
 TMQ  C23   O20  C15   118.85  3.000
 TMQ  H213  C21  H212  108.76  3.000
 TMQ  H213  C21  H211  108.73  3.000
 TMQ  H212  C21  H211  108.73  3.000
 TMQ  H213  C21  O18   106.46  3.000
 TMQ  H212  C21  O18   112.01  3.000
 TMQ  H211  C21  O18   112.04  3.000
 TMQ  H223  C22  H222  108.57  3.000
 TMQ  H223  C22  H221  108.57  3.000
 TMQ  H222  C22  H221  108.56  3.000
 TMQ  H223  C22  O19   107.38  3.000
 TMQ  H222  C22  O19   111.83  3.000
 TMQ  H221  C22  O19   111.83  3.000
 TMQ  H233  C23  H232  108.79  3.000
 TMQ  H233  C23  H231  108.73  3.000
 TMQ  H232  C23  H231  108.60  3.000
 TMQ  H233  C23  O20   112.04  3.000
 TMQ  H232  C23  O20   112.15  3.000
 TMQ  H231  C23  O20   106.39  3.000
 TMQ  HN22  N24  HN21  118.11  3.000
 TMQ  HN22  N24  C2    119.15  3.000
 TMQ  HN21  N24  C2    122.63  3.000
 TMQ  HN52  N25  HN51  117.07  3.000
 TMQ  HN52  N25  C4    118.34  3.000
 TMQ  HN51  N25  C4    123.79  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
 TMQ  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 TMQ  CONST_02  C4    C4A  C3A  N1      0.00   0.0  0
 TMQ  CONST_03  C5    C4A  C3A  N1    180.00   0.0  0
 TMQ  CONST_04  C7    C8   C3A  N1    180.00   0.0  0
 TMQ  CONST_05  C4A   C3A  N1   C2      0.00   0.0  0
 TMQ  CONST_06  C8    C3A  N1   C2    180.00   0.0  0
 TMQ  CONST_07  C4A   C4   N3   C2      0.00   0.0  0
 TMQ  CONST_08  C3A   N1   C2   N3      0.00   0.0  0
 TMQ  CONST_09  C3A   C4A  C4   N3      0.00   0.0  0
 TMQ  CONST_10  C5    C4A  C4   N3    180.00   0.0  0
 TMQ  CONST_11  C8    C3A  C4A  C4    180.00   0.0  0
 TMQ  CONST_12  C6    C5   C4A  C4    180.00   0.0  0
 TMQ  CONST_13  C6    C5   C4A  C3A     0.00   0.0  0
 TMQ  CONST_14  C6    C7   C8   C3A     0.00   0.0  0
 TMQ  CONST_15  C7    C8   C3A  C4A     0.00   0.0  0
 TMQ  CONST_16  C7    C6   C5   C4A     0.00   0.0  0
 TMQ  CONST_17  C8    C3A  C4A  C5      0.00   0.0  0
 TMQ  CONST_18  C8    C7   C6   C5      0.00   0.0  0
 TMQ  CONST_19  C14   C13  C12  C11     0.00   0.0  0
 TMQ  CONST_20  C14   C15  C16  C11     0.00   0.0  0
 TMQ  CONST_21  C15   C16  C11  C12     0.00   0.0  0
 TMQ  CONST_22  C15   C14  C13  C12     0.00   0.0  0
 TMQ  CONST_23  C16   C11  C12  C13     0.00   0.0  0
 TMQ  CONST_24  C16   C15  C14  C13     0.00   0.0  0
 TMQ  CONST_25  N25   C4   N3   C2    180.00   0.0  0
 TMQ  CONST_26  N24   C2   N3   C4    180.00   0.0  0
 TMQ  CONST_27  C17   C5   C4A  C4      0.00   0.0  0
 TMQ  CONST_28  N24   C2   N1   C3A   180.00   0.0  0
 TMQ  CONST_29  N25   C4   C4A  C3A   180.00   0.0  0
 TMQ  CONST_30  C17   C5   C4A  C3A   180.00   0.0  0
 TMQ  CONST_31  C9    C6   C5   C4A   180.00   0.0  0
 TMQ  CONST_32  N25   C4   C4A  C5      0.00   0.0  0
 TMQ  CONST_33  C17   C5   C6   C7    180.00   0.0  0
 TMQ  CONST_34  C9    C6   C7   C8    180.00   0.0  0
 TMQ  CONST_35  C13   C12  C11  N10   180.00   0.0  0
 TMQ  CONST_36  C15   C16  C11  N10   180.00   0.0  0
 TMQ  CONST_37  O18   C13  C12  C11   180.00   0.0  0
 TMQ  CONST_38  O20   C15  C16  C11   180.00   0.0  0
 TMQ  CONST_39  O19   C14  C13  C12   180.00   0.0  0
 TMQ  CONST_40  O20   C15  C14  C13   180.00   0.0  0
 TMQ  CONST_41  O18   C13  C14  C15   180.00   0.0  0
 TMQ  CONST_42  O19   C14  C15  C16   180.00   0.0  0
 TMQ  CONST_43  H8    C8   C3A  N1      0.00   0.0  0
 TMQ  CONST_44  HN    N1   C2   N3    180.00   0.0  0
 TMQ  CONST_45  H7    C7   C8   C3A   180.00   0.0  0
 TMQ  CONST_46  H16   C16  C11  C12   180.00   0.0  0
 TMQ  CONST_47  H12   C12  C13  C14   180.00   0.0  0
 TMQ  CONST_50  HN21  N24  C2   N1      0.00   0.0  0
 TMQ  CONST_51  HN22  N24  C2   N1    180.00   0.0  0
 TMQ  CONST_52  HN51  N25  C4   N3    180.00   0.0  0
 TMQ  CONST_53  HN52  N25  C4   N3      0.00   0.0  0
 TMQ  CONST_54  HN1   N10  C11  C12     0.00   0.0  0
 TMQ  Var_01    N10   C9   C6   C5     65.74  30.0  2
 TMQ  Var_02    C11   N10  C9   C6   -149.77  30.0  3
 TMQ  Var_03    H171  C17  C5   C4A    84.78  30.0  2
 TMQ  Var_04    H211  C21  O18  C13   -61.43  30.0  3
 TMQ  Var_05    H221  C22  O19  C14   -62.28  30.0  3
 TMQ  Var_06    H231  C23  O20  C15   178.17  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
 TMQ  plan-1  N10   0.020
 TMQ  plan-1  C11   0.020
 TMQ  plan-1  C12   0.020
 TMQ  plan-1  C13   0.020
 TMQ  plan-1  C14   0.020
 TMQ  plan-1  C15   0.020
 TMQ  plan-1  C16   0.020
 TMQ  plan-1  O18   0.020
 TMQ  plan-1  O19   0.020
 TMQ  plan-1  O20   0.020
 TMQ  plan-1  H12   0.020
 TMQ  plan-1  H16   0.020
 TMQ  plan-2  N1    0.020
 TMQ  plan-2  C2    0.020
 TMQ  plan-2  N3    0.020
 TMQ  plan-2  C4    0.020
 TMQ  plan-2  C3A   0.020
 TMQ  plan-2  C4A   0.020
 TMQ  plan-2  C5    0.020
 TMQ  plan-2  C6    0.020
 TMQ  plan-2  C7    0.020
 TMQ  plan-2  C8    0.020
 TMQ  plan-2  C9    0.020
 TMQ  plan-2  C17   0.020
 TMQ  plan-2  N24   0.020
 TMQ  plan-2  N25   0.020
 TMQ  plan-2  HN    0.020
 TMQ  plan-2  H7    0.020
 TMQ  plan-2  H8    0.020
 TMQ  plan-3  C9    0.020
 TMQ  plan-3  N10   0.020
 TMQ  plan-3  C11   0.020
 TMQ  plan-3  HN1   0.020
 TMQ  plan-4  C2    0.020
 TMQ  plan-4  N24   0.020
 TMQ  plan-4  HN21  0.020
 TMQ  plan-4  HN22  0.020
 TMQ  plan-5  C4    0.020
 TMQ  plan-5  N25   0.020
 TMQ  plan-5  HN51  0.020
 TMQ  plan-5  HN52  0.020

