# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 01:28:45 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: (2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydro-1H-indol-1-ylmethyl]decahydroquinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1N[C@@H](N)[C@@H]2C[C@H](CC[C@@H]2N1)CN3CC[C@H]4CCCC[C@H]34
#
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
 TQT  TQT  (2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydro-1H-indol-1-ylmethyl]decahydroquinazoline-2,4-diamine  ligand  55  22  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TQT
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
 TQT  C2'   C  CH1   0   0.234  -0.1613   0.8844   4.8410
 TQT  C4'   C  CH1   0   0.061   1.0326  -0.6316   3.3561
 TQT  C4B   C  CH1   0  -0.239  -0.3021  -1.0738   2.7507
 TQT  C6'   C  CH1   0  -0.273   0.0326  -0.3871   0.3044
 TQT  C7'   C  CH2   0  -0.407  -1.0458   0.6784   0.4696
 TQT  C8B   C  CH1   0  -0.088  -1.3486   0.0360   2.8959
 TQT  C9'   C  CH2   0  -0.243   0.0807  -0.9352  -1.1184
 TQT  C'0   C  CH2   0  -0.269   1.5976   0.7304  -2.0529
 TQT  C'1   C  CH1   0   0.017   0.0980  -0.3189  -3.4890
 TQT  C'2   C  CH2   0  -0.446  -1.3115  -0.6763  -3.9213
 TQT  C'3   C  CH2   0  -0.435  -1.3091  -0.9395  -5.4303
 TQT  C'4   C  CH2   0  -0.434  -0.7152   0.2205  -6.2324
 TQT  C'5   C  CH2   0  -0.427   0.6754   0.6251  -5.7370
 TQT  C'6   C  CH1   0  -0.230   0.6059   0.8970  -4.2465
 TQT  C'7   C  CH2   0  -0.474   1.8865   1.2271  -3.4863
 TQT  N1'   N  NH1   0  -0.614  -1.4264   0.4426   4.2942
 TQT  N2'   N  NH2   0  -0.825  -0.3534   1.1950   6.2438
 TQT  N3'   N  NH1   0  -0.621   0.7787  -0.2123   4.7362
 TQT  N4'   N  NH2   0  -0.791   1.9991  -1.7000   3.2947
 TQT  C5'   C  CH2   0  -0.401  -0.2017  -1.5265   1.2949
 TQT  C8'   C  CH2   0  -0.455  -1.1063   1.1823   1.9054
 TQT  N'0   N  NT    0  -0.440   0.2846   0.0886  -2.1123
 TQT  H2'   H  HCH1  0   0.158   0.2221   1.7687   4.2910
 TQT  H4'   H  HCH1  0   0.201   1.4465   0.1962   2.7603
 TQT  H4B   H  HCH1  0   0.224  -0.6417  -1.9277   3.3511
 TQT  H6'   H  HCH1  0   0.220   1.0032   0.0696   0.5362
 TQT  H7'1  H  HCH2  0   0.198  -2.0159   0.2479   0.1896
 TQT  H7'2  H  HCH2  0   0.232  -0.8681   1.5064  -0.2190
 TQT  H8'   H  HCH1  0   0.227  -2.3218  -0.4005   2.6399
 TQT  H9'1  H  HCH2  0   0.218  -0.8724  -1.4328  -1.3250
 TQT  H9'2  H  HCH2  0   0.185   0.8616  -1.7176  -1.1771
 TQT  H'02  H  HCH2  0   0.219   1.5969   1.5465  -1.3256
 TQT  H'1   H  HCH1  0   0.167   0.7497  -1.1823  -3.7424
 TQT  H'21  H  HCH2  0   0.209  -1.9870   0.1519  -3.6805
 TQT  H'22  H  HCH2  0   0.228  -1.6845  -1.5569  -3.3914
 TQT  H'31  H  HCH2  0   0.229  -2.3269  -1.1407  -5.7728
 TQT  H'32  H  HCH2  0   0.211  -0.7339  -1.8489  -5.6354
 TQT  H'41  H  HCH2  0   0.210  -1.3804   1.0868  -6.1516
 TQT  H'42  H  HCH2  0   0.227  -0.6798  -0.0438  -7.2921
 TQT  H'51  H  HCH2  0   0.226   1.0282   1.5045  -6.2827
 TQT  H'52  H  HCH2  0   0.207   1.3962  -0.1768  -5.9341
 TQT  H'6   H  HCH1  0   0.216  -0.1218   1.7025  -4.0803
 TQT  H'71  H  HCH2  0   0.235   2.1364   2.2879  -3.5198
 TQT  H'72  H  HCH2  0   0.224   2.7310   0.6821  -3.9145
 TQT  H1'   H  HNH1  0   0.343  -2.0992   1.1970   4.3792
 TQT  H2'1  H  HNH2  0   0.345   0.5244   1.5281   6.6278
 TQT  H2'2  H  HNH2  0   0.345  -0.9817   1.9878   6.3198
 TQT  H3'   H  HNH1  0   0.340   1.6611   0.0890   5.1385
 TQT  H4'1  H  HNH2  0   0.347   2.8972  -1.3775   3.6344
 TQT  H4'2  H  HNH2  0   0.333   1.7116  -2.4482   3.9163
 TQT  H5'1  H  HCH2  0   0.228   0.5846  -2.2781   1.1982
 TQT  H5'2  H  HCH2  0   0.212  -1.1417  -2.0246   1.0283
 TQT  H8'1  H  HCH2  0   0.216  -0.1744   1.7047   2.1401
 TQT  H8'2  H  HCH2  0   0.226  -1.9080   1.9188   2.0168
 TQT  H'01  H  HCH2  0   0.194   2.3761   0.0210  -1.7337

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
 TQT  C2'  N1'   single  1.447  0.020  1.447
 TQT  C2'  N2'   single  1.450  0.020  1.450
 TQT  C2'  N3'   single  1.448  0.020  1.448
 TQT  C2'  H2'   single  0.970  0.020  1.090
 TQT  C4'  C4B   single  1.531  0.020  1.531
 TQT  C4'  N3'   single  1.465  0.020  1.465
 TQT  C4'  N4'   single  1.442  0.020  1.442
 TQT  C4'  H4'   single  0.970  0.020  1.090
 TQT  C4B  C8B   single  1.532  0.020  1.532
 TQT  C4B  C5'   single  1.528  0.020  1.528
 TQT  C4B  H4B   single  0.970  0.020  1.090
 TQT  C6'  C7'   single  1.525  0.020  1.525
 TQT  C6'  C9'   single  1.525  0.020  1.525
 TQT  C6'  C5'   single  1.528  0.020  1.528
 TQT  C6'  H6'   single  0.970  0.020  1.090
 TQT  C7'  C8'   single  1.523  0.020  1.523
 TQT  C7'  H7'1  single  0.970  0.020  1.090
 TQT  C7'  H7'2  single  0.970  0.020  1.090
 TQT  C8B  N1'   single  1.458  0.020  1.458
 TQT  C8B  C8'   single  1.534  0.020  1.534
 TQT  C8B  H8'   single  0.970  0.020  1.090
 TQT  C9'  N'0   single  1.441  0.020  1.441
 TQT  C9'  H9'1  single  0.970  0.020  1.090
 TQT  C9'  H9'2  single  0.970  0.020  1.090
 TQT  C'0  C'7   single  1.544  0.020  1.544
 TQT  C'0  N'0   single  1.463  0.020  1.463
 TQT  C'0  H'01  single  0.970  0.020  1.090
 TQT  C'0  H'02  single  0.970  0.020  1.090
 TQT  C'1  C'2   single  1.517  0.020  1.517
 TQT  C'1  C'6   single  1.520  0.020  1.520
 TQT  C'1  N'0   single  1.448  0.020  1.448
 TQT  C'1  H'1   single  0.970  0.020  1.090
 TQT  C'2  C'3   single  1.532  0.020  1.532
 TQT  C'2  H'21  single  0.970  0.020  1.090
 TQT  C'2  H'22  single  0.970  0.020  1.090
 TQT  C'3  C'4   single  1.530  0.020  1.530
 TQT  C'3  H'31  single  0.970  0.020  1.090
 TQT  C'3  H'32  single  0.970  0.020  1.090
 TQT  C'4  C'5   single  1.531  0.020  1.531
 TQT  C'4  H'41  single  0.970  0.020  1.090
 TQT  C'4  H'42  single  0.970  0.020  1.090
 TQT  C'5  C'6   single  1.517  0.020  1.517
 TQT  C'5  H'51  single  0.970  0.020  1.090
 TQT  C'5  H'52  single  0.970  0.020  1.090
 TQT  C'6  C'7   single  1.525  0.020  1.525
 TQT  C'6  H'6   single  0.970  0.020  1.090
 TQT  C'7  H'71  single  0.970  0.020  1.090
 TQT  C'7  H'72  single  0.970  0.020  1.090
 TQT  N1'  H1'   single  0.890  0.020  1.040
 TQT  N2'  H2'1  single  0.890  0.020  1.040
 TQT  N2'  H2'2  single  0.890  0.020  1.040
 TQT  N3'  H3'   single  0.890  0.020  1.040
 TQT  N4'  H4'1  single  0.890  0.020  1.040
 TQT  N4'  H4'2  single  0.890  0.020  1.040
 TQT  C5'  H5'1  single  0.970  0.020  1.090
 TQT  C5'  H5'2  single  0.970  0.020  1.090
 TQT  C8'  H8'1  single  0.970  0.020  1.090
 TQT  C8'  H8'2  single  0.970  0.020  1.090

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
 TQT  H2'   C2'  N3'   110.08  3.000
 TQT  H2'   C2'  N2'   110.77  3.000
 TQT  N3'   C2'  N2'   108.56  3.000
 TQT  H2'   C2'  N1'   110.98  3.000
 TQT  N3'   C2'  N1'   107.99  3.000
 TQT  N2'   C2'  N1'   108.37  3.000
 TQT  H4'   C4'  N4'   106.39  3.000
 TQT  H4'   C4'  N3'   111.10  3.000
 TQT  N4'   C4'  N3'   111.62  3.000
 TQT  H4'   C4'  C4B   109.33  3.000
 TQT  N4'   C4'  C4B   110.70  3.000
 TQT  N3'   C4'  C4B   107.71  3.000
 TQT  H4B   C4B  C5'   108.12  3.000
 TQT  H4B   C4B  C8B   107.48  3.000
 TQT  C5'   C4B  C8B   110.47  3.000
 TQT  H4B   C4B  C4'   106.15  3.000
 TQT  C5'   C4B  C4'   113.90  3.000
 TQT  C8B   C4B  C4'   110.41  3.000
 TQT  H6'   C6'  C5'   108.00  3.000
 TQT  H6'   C6'  C9'   108.58  3.000
 TQT  C5'   C6'  C9'   109.97  3.000
 TQT  H6'   C6'  C7'   108.17  3.000
 TQT  C5'   C6'  C7'   110.02  3.000
 TQT  C9'   C6'  C7'   111.98  3.000
 TQT  H7'2  C7'  H7'1  106.29  3.000
 TQT  H7'2  C7'  C8'   110.50  3.000
 TQT  H7'1  C7'  C8'   109.58  3.000
 TQT  H7'2  C7'  C6'   110.28  3.000
 TQT  H7'1  C7'  C6'   108.87  3.000
 TQT  C8'   C7'  C6'   111.19  3.000
 TQT  H8'   C8B  C8'   106.66  3.000
 TQT  H8'   C8B  N1'   106.70  3.000
 TQT  C8'   C8B  N1'   114.78  3.000
 TQT  H8'   C8B  C4B   107.20  3.000
 TQT  C8'   C8B  C4B   111.85  3.000
 TQT  N1'   C8B  C4B   109.22  3.000
 TQT  H9'2  C9'  H9'1  106.44  3.000
 TQT  H9'2  C9'  N'0   111.45  3.000
 TQT  H9'1  C9'  N'0   108.41  3.000
 TQT  H9'2  C9'  C6'   109.01  3.000
 TQT  H9'1  C9'  C6'   108.17  3.000
 TQT  N'0   C9'  C6'   113.10  3.000
 TQT  H'02  C'0  H'01  106.79  3.000
 TQT  H'02  C'0  N'0   110.73  3.000
 TQT  H'01  C'0  N'0   111.34  3.000
 TQT  H'02  C'0  C'7   112.18  3.000
 TQT  H'01  C'0  C'7   110.13  3.000
 TQT  N'0   C'0  C'7   105.75  3.000
 TQT  H'1   C'1  N'0   111.10  3.000
 TQT  H'1   C'1  C'6   108.18  3.000
 TQT  N'0   C'1  C'6   101.87  3.000
 TQT  H'1   C'1  C'2   107.28  3.000
 TQT  N'0   C'1  C'2   117.19  3.000
 TQT  C'6   C'1  C'2   110.91  3.000
 TQT  H'22  C'2  H'21  106.98  3.000
 TQT  H'22  C'2  C'3   109.85  3.000
 TQT  H'21  C'2  C'3   110.33  3.000
 TQT  H'22  C'2  C'1   111.63  3.000
 TQT  H'21  C'2  C'1   109.40  3.000
 TQT  C'3   C'2  C'1   108.64  3.000
 TQT  H'32  C'3  H'31  106.12  3.000
 TQT  H'32  C'3  C'4   109.11  3.000
 TQT  H'31  C'3  C'4   109.68  3.000
 TQT  H'32  C'3  C'2   109.14  3.000
 TQT  H'31  C'3  C'2   109.81  3.000
 TQT  C'4   C'3  C'2   112.75  3.000
 TQT  H'42  C'4  H'41  106.42  3.000
 TQT  H'42  C'4  C'5   110.38  3.000
 TQT  H'41  C'4  C'5   108.59  3.000
 TQT  H'42  C'4  C'3   109.73  3.000
 TQT  H'41  C'4  C'3   108.98  3.000
 TQT  C'5   C'4  C'3   112.54  3.000
 TQT  H'52  C'5  H'51  106.65  3.000
 TQT  H'52  C'5  C'6   109.75  3.000
 TQT  H'51  C'5  C'6   111.16  3.000
 TQT  H'52  C'5  C'4   110.23  3.000
 TQT  H'51  C'5  C'4   110.13  3.000
 TQT  C'6   C'5  C'4   108.89  3.000
 TQT  H'6   C'6  C'7   108.79  3.000
 TQT  H'6   C'6  C'5   108.09  3.000
 TQT  C'7   C'6  C'5   119.34  3.000
 TQT  H'6   C'6  C'1   106.86  3.000
 TQT  C'7   C'6  C'1   101.85  3.000
 TQT  C'5   C'6  C'1   111.20  3.000
 TQT  H'72  C'7  H'71  107.23  3.000
 TQT  H'72  C'7  C'6   110.22  3.000
 TQT  H'71  C'7  C'6   112.81  3.000
 TQT  H'72  C'7  C'0   110.37  3.000
 TQT  H'71  C'7  C'0   112.60  3.000
 TQT  C'6   C'7  C'0   103.65  3.000
 TQT  H1'   N1'  C8B   108.85  3.000
 TQT  H1'   N1'  C2'   108.73  3.000
 TQT  C8B   N1'  C2'   113.63  3.000
 TQT  H2'2  N2'  H2'1  104.54  3.000
 TQT  H2'2  N2'  C2'   108.78  3.000
 TQT  H2'1  N2'  C2'   108.78  3.000
 TQT  H3'   N3'  C4'   107.91  3.000
 TQT  H3'   N3'  C2'   108.10  3.000
 TQT  C4'   N3'  C2'   113.42  3.000
 TQT  H4'2  N4'  H4'1  106.30  3.000
 TQT  H4'2  N4'  C4'   109.30  3.000
 TQT  H4'1  N4'  C4'   110.13  3.000
 TQT  H5'2  C5'  H5'1  106.44  3.000
 TQT  H5'2  C5'  C6'   108.21  3.000
 TQT  H5'1  C5'  C6'   110.21  3.000
 TQT  H5'2  C5'  C4B   108.05  3.000
 TQT  H5'1  C5'  C4B   109.61  3.000
 TQT  C6'   C5'  C4B   114.00  3.000
 TQT  H8'2  C8'  H8'1  106.31  3.000
 TQT  H8'2  C8'  C8B   108.75  3.000
 TQT  H8'1  C8'  C8B   110.66  3.000
 TQT  H8'2  C8'  C7'   110.35  3.000
 TQT  H8'1  C8'  C7'   109.05  3.000
 TQT  C8B   C8'  C7'   111.58  3.000
 TQT  C'1   N'0  C'0   106.13  3.000
 TQT  C'1   N'0  C9'   115.95  3.000
 TQT  C'0   N'0  C9'   114.24  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
 TQT  Var_01  C8B  C8'  C7'  C6'  -56.91  30.0  1
 TQT  Var_02  C'4  C'3  C'2  C'1  -54.02  30.0  1
 TQT  Var_03  C'7  C'0  N'0  C'1   24.20  30.0  1
 TQT  Var_04  C'5  C'4  C'3  C'2   53.13  30.0  1
 TQT  Var_05  C'6  C'5  C'4  C'3  -53.39  30.0  1
 TQT  Var_06  N'0  C'0  C'7  C'6    4.17  30.0  1
 TQT  Var_07  C'0  N'0  C9'  C6'   66.95  30.0  3

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
 TQT  chir_01  C2'  N1'  N2'  N3'  negativ
 TQT  chir_02  C4'  N3'  N4'  C4B  negativ
 TQT  chir_03  C4B  C5'  C8B  C4'  positiv
 TQT  chir_04  C6'  C7'  C9'  C5'  positiv
 TQT  chir_05  C8B  N1'  C4B  C8'  positiv
 TQT  chir_06  C'1  N'0  C'6  C'2  positiv
 TQT  chir_07  C'6  C'7  C'5  C'1  negativ

