# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 01:04:44 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 5-[(4-morpholin-4-ylphenyl)sulfanyl]quinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2c(Sc3ccc(cc3)N4CCOCC4)cccc2n1
#
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
 TQ6  TQ6  5-[(4-morpholin-4-ylphenyl)sulfanyl]quinazoline-2,4-diamine  ligand  44  25  .  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_TQ6
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
 TQ6  C1    C  CR6   0   0.462   1.0591  -0.2459   4.1339
 TQ6  N2    N  N     0  -0.506   0.9328  -0.4219   5.4328
 TQ6  C3    C  CR6   0   0.520  -0.2858  -0.3047   5.9845
 TQ6  N4    N  N     0  -0.529  -1.4096  -0.0790   5.3422
 TQ6  C5    C  CR16  0  -0.252  -1.2587   0.7314   1.2808
 TQ6  C6    C  CR6   0  -0.150  -0.0698   0.4753   1.9302
 TQ6  C7    C  CR66  0  -0.038  -0.0720   0.1416   3.3135
 TQ6  C8    C  CR66  0   0.263  -1.3102   0.1472   4.0146
 TQ6  C9    C  CR16  0  -0.338  -2.5062   0.3992   3.3110
 TQ6  C10   C  CR16  0  -0.233  -2.4738   0.6719   1.9714
 TQ6  N11   N  NH2   0  -0.823  -0.3332  -0.4252   7.3307
 TQ6  N12   N  NH2   0  -0.827   2.2902  -0.4453   3.6445
 TQ6  S21   S  S2    0   0.047   1.4569   0.6763   1.0315
 TQ6  C22   C  CR6   0  -0.214   0.9793   0.4702  -0.6524
 TQ6  C23   C  CR16  0  -0.213   0.9556   1.5664  -1.5089
 TQ6  C24   C  CR16  0  -0.334   0.6292   1.4129  -2.8426
 TQ6  C25   C  CR6   0   0.391   0.2992   0.1536  -3.3729
 TQ6  C26   C  CR16  0  -0.355   0.3396  -0.9448  -2.4961
 TQ6  C27   C  CR16  0  -0.187   0.6776  -0.7860  -1.1645
 TQ6  C32   C  CH2   0  -0.185  -1.2553  -1.1297  -6.4892
 TQ6  C33   C  CH2   0  -0.330  -0.4978  -1.2798  -5.1821
 TQ6  N34   N  NT    0  -0.524  -0.0792   0.0210  -4.6960
 TQ6  C35   C  CH2   0  -0.323   0.6317   0.7866  -5.7118
 TQ6  C36   C  CH2   0  -0.188  -0.1789   0.8520  -6.9905
 TQ6  O37   O  O2    0  -0.481  -0.5114  -0.4332  -7.4605
 TQ6  HC5   H  HCR6  0   0.271  -1.2633   0.9899   0.2317
 TQ6  HC9   H  HCR6  0   0.253  -3.4386   0.3758   3.8594
 TQ6  H10   H  HCR6  0   0.264  -3.3927   0.8701   1.4347
 TQ6  H111  H  HNH2  0   0.390   0.4598  -0.8273   7.8000
 TQ6  H112  H  HNH2  0   0.389  -1.2297  -0.5802   7.7588
 TQ6  H121  H  HNH2  0   0.399   2.9783  -0.8113   4.2823
 TQ6  H122  H  HNH2  0   0.410   2.4636  -0.5787   2.6628
 TQ6  H23   H  HCR6  0   0.271   1.1829   2.5549  -1.1312
 TQ6  H24   H  HCR6  0   0.271   0.6019   2.2970  -3.4642
 TQ6  H26   H  HCR6  0   0.276   0.1290  -1.9446  -2.8469
 TQ6  H27   H  HCR6  0   0.271   0.7112  -1.6556  -0.5204
 TQ6  H322  H  HCH2  0   0.207  -2.2074  -0.6163  -6.2947
 TQ6  H331  H  HCH2  0   0.227   0.3566  -1.9600  -5.3131
 TQ6  H332  H  HCH2  0   0.260  -1.1773  -1.7440  -4.4663
 TQ6  H351  H  HCH2  0   0.262   0.8085   1.8054  -5.3753
 TQ6  H352  H  HCH2  0   0.230   1.6130   0.3351  -5.9153
 TQ6  H361  H  HCH2  0   0.244   0.4049   1.3484  -7.7666
 TQ6  H362  H  HCH2  0   0.207  -1.0868   1.4466  -6.8171
 TQ6  H321  H  HCH2  0   0.245  -1.4827  -2.1176  -6.8917

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
 TQ6  C1   N2    aromatic  1.317  0.020  1.317
 TQ6  C1   C7    aromatic  1.450  0.020  1.450
 TQ6  C1   N12   single    1.340  0.020  1.340
 TQ6  N2   C3    aromatic  1.343  0.020  1.343
 TQ6  C3   N4    aromatic  1.314  0.020  1.314
 TQ6  C3   N11   single    1.352  0.020  1.352
 TQ6  N4   C8    aromatic  1.350  0.020  1.350
 TQ6  C5   C6    aromatic  1.379  0.020  1.379
 TQ6  C5   C10   aromatic  1.399  0.020  1.399
 TQ6  C5   HC5   single    0.930  0.020  1.080
 TQ6  C6   C7    aromatic  1.423  0.020  1.423
 TQ6  C6   S21   single    1.783  0.020  1.783
 TQ6  C7   C8    aromatic  1.423  0.020  1.423
 TQ6  C8   C9    aromatic  1.410  0.020  1.410
 TQ6  C9   C10   aromatic  1.367  0.020  1.367
 TQ6  C9   HC9   single    0.930  0.020  1.080
 TQ6  C10  H10   single    0.930  0.020  1.080
 TQ6  N11  H111  single    0.890  0.020  1.040
 TQ6  N11  H112  single    0.890  0.020  1.040
 TQ6  N12  H121  single    0.890  0.020  1.040
 TQ6  N12  H122  single    0.890  0.020  1.040
 TQ6  S21  C22   single    1.762  0.020  1.762
 TQ6  C22  C23   aromatic  1.391  0.020  1.391
 TQ6  C22  C27   aromatic  1.390  0.020  1.390
 TQ6  C23  C24   aromatic  1.382  0.020  1.382
 TQ6  C23  H23   single    0.930  0.020  1.080
 TQ6  C24  C25   aromatic  1.406  0.020  1.406
 TQ6  C24  H24   single    0.930  0.020  1.080
 TQ6  C25  C26   aromatic  1.406  0.020  1.406
 TQ6  C25  N34   single    1.383  0.020  1.383
 TQ6  C26  C27   aromatic  1.383  0.020  1.383
 TQ6  C26  H26   single    0.930  0.020  1.080
 TQ6  C27  H27   single    0.930  0.020  1.080
 TQ6  C32  C33   single    1.518  0.020  1.518
 TQ6  C32  O37   single    1.408  0.020  1.408
 TQ6  C32  H321  single    0.970  0.020  1.090
 TQ6  C32  H322  single    0.970  0.020  1.090
 TQ6  C33  N34   single    1.450  0.020  1.450
 TQ6  C33  H331  single    0.970  0.020  1.090
 TQ6  C33  H332  single    0.970  0.020  1.090
 TQ6  N34  C35   single    1.457  0.020  1.457
 TQ6  C35  C36   single    1.515  0.020  1.515
 TQ6  C35  H351  single    0.970  0.020  1.090
 TQ6  C35  H352  single    0.970  0.020  1.090
 TQ6  C36  O37   single    1.408  0.020  1.408
 TQ6  C36  H361  single    0.970  0.020  1.090
 TQ6  C36  H362  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
 TQ6  N12   C1   C7    123.36  3.000
 TQ6  N12   C1   N2    115.38  3.000
 TQ6  C7    C1   N2    121.26  3.000
 TQ6  C3    N2   C1    118.73  3.000
 TQ6  N11   C3   N4    118.16  3.000
 TQ6  N11   C3   N2    115.66  3.000
 TQ6  N4    C3   N2    126.18  3.000
 TQ6  C8    N4   C3    116.51  3.000
 TQ6  HC5   C5   C10   119.07  3.000
 TQ6  HC5   C5   C6    120.36  3.000
 TQ6  C10   C5   C6    120.57  3.000
 TQ6  S21   C6   C7    121.18  3.000
 TQ6  S21   C6   C5    118.69  3.000
 TQ6  C7    C6   C5    120.01  3.000
 TQ6  C8    C7   C6    118.64  3.000
 TQ6  C8    C7   C1    113.65  3.000
 TQ6  C6    C7   C1    127.70  3.000
 TQ6  C9    C8   C7    119.53  3.000
 TQ6  C9    C8   N4    117.26  3.000
 TQ6  C7    C8   N4    123.21  3.000
 TQ6  HC9   C9   C10   121.42  3.000
 TQ6  HC9   C9   C8    118.30  3.000
 TQ6  C10   C9   C8    120.28  3.000
 TQ6  H10   C10  C9    120.14  3.000
 TQ6  H10   C10  C5    119.00  3.000
 TQ6  C9    C10  C5    120.85  3.000
 TQ6  H112  N11  H111  116.28  3.000
 TQ6  H112  N11  C3    117.96  3.000
 TQ6  H111  N11  C3    118.20  3.000
 TQ6  H122  N12  H121  116.89  3.000
 TQ6  H122  N12  C1    122.32  3.000
 TQ6  H121  N12  C1    116.78  3.000
 TQ6  C22   S21  C6    103.67  3.000
 TQ6  C27   C22  C23   118.79  3.000
 TQ6  C27   C22  S21   121.11  3.000
 TQ6  C23   C22  S21   120.04  3.000
 TQ6  H23   C23  C24   119.20  3.000
 TQ6  H23   C23  C22   120.07  3.000
 TQ6  C24   C23  C22   120.72  3.000
 TQ6  H24   C24  C25   120.65  3.000
 TQ6  H24   C24  C23   118.05  3.000
 TQ6  C25   C24  C23   121.27  3.000
 TQ6  N34   C25  C26   121.98  3.000
 TQ6  N34   C25  C24   120.75  3.000
 TQ6  C26   C25  C24   117.25  3.000
 TQ6  H26   C26  C27   117.81  3.000
 TQ6  H26   C26  C25   121.00  3.000
 TQ6  C27   C26  C25   121.18  3.000
 TQ6  H27   C27  C26   119.22  3.000
 TQ6  H27   C27  C22   120.01  3.000
 TQ6  C26   C27  C22   120.77  3.000
 TQ6  H322  C32  H321  107.92  3.000
 TQ6  H322  C32  O37   110.41  3.000
 TQ6  H321  C32  O37   107.68  3.000
 TQ6  H322  C32  C33   109.03  3.000
 TQ6  H321  C32  C33   109.40  3.000
 TQ6  O37   C32  C33   112.29  3.000
 TQ6  H332  C33  H331  107.39  3.000
 TQ6  H332  C33  N34   109.97  3.000
 TQ6  H331  C33  N34   111.73  3.000
 TQ6  H332  C33  C32   107.24  3.000
 TQ6  H331  C33  C32   110.25  3.000
 TQ6  N34   C33  C32   110.12  3.000
 TQ6  C35   N34  C33   112.23  3.000
 TQ6  C35   N34  C25   118.89  3.000
 TQ6  C33   N34  C25   119.07  3.000
 TQ6  H352  C35  H351  107.28  3.000
 TQ6  H352  C35  C36   109.82  3.000
 TQ6  H351  C35  C36   107.92  3.000
 TQ6  H352  C35  N34   110.41  3.000
 TQ6  H351  C35  N34   110.84  3.000
 TQ6  C36   C35  N34   110.48  3.000
 TQ6  H362  C36  H361  107.95  3.000
 TQ6  H362  C36  O37   110.57  3.000
 TQ6  H361  C36  O37   107.71  3.000
 TQ6  H362  C36  C35   109.40  3.000
 TQ6  H361  C36  C35   109.49  3.000
 TQ6  O37   C36  C35   111.62  3.000
 TQ6  C36   O37  C32   110.24  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
 TQ6  CONST_01  N4    C3   N2   C1      0.00   0.0  0
 TQ6  CONST_02  C5    C6   C7   C1    180.00   0.0  0
 TQ6  CONST_03  N4    C8   C7   C1      0.00   0.0  0
 TQ6  CONST_04  C9    C8   C7   C1    180.00   0.0  0
 TQ6  CONST_05  C6    C7   C1   N2    180.00   0.0  0
 TQ6  CONST_06  C8    C7   C1   N2      0.00   0.0  0
 TQ6  CONST_07  C8    N4   C3   N2      0.00   0.0  0
 TQ6  CONST_08  C7    C1   N2   C3      0.00   0.0  0
 TQ6  CONST_09  C7    C8   N4   C3      0.00   0.0  0
 TQ6  CONST_10  C9    C8   N4   C3    180.00   0.0  0
 TQ6  CONST_11  C6    C7   C8   N4    180.00   0.0  0
 TQ6  CONST_12  C10   C9   C8   N4    180.00   0.0  0
 TQ6  CONST_13  C8    C7   C6   C5      0.00   0.0  0
 TQ6  CONST_14  C8    C9   C10  C5      0.00   0.0  0
 TQ6  CONST_15  C9    C10  C5   C6      0.00   0.0  0
 TQ6  CONST_16  C9    C8   C7   C6      0.00   0.0  0
 TQ6  CONST_17  C10   C5   C6   C7      0.00   0.0  0
 TQ6  CONST_18  C10   C9   C8   C7      0.00   0.0  0
 TQ6  CONST_19  C25   C24  C23  C22     0.00   0.0  0
 TQ6  CONST_20  C25   C26  C27  C22     0.00   0.0  0
 TQ6  CONST_21  C26   C27  C22  C23     0.00   0.0  0
 TQ6  CONST_22  C26   C25  C24  C23     0.00   0.0  0
 TQ6  CONST_23  C27   C22  C23  C24     0.00   0.0  0
 TQ6  CONST_24  C27   C26  C25  C24     0.00   0.0  0
 TQ6  CONST_25  N34   C25  C24  C23   180.00   0.0  0
 TQ6  CONST_26  N34   C25  C26  C27   180.00   0.0  0
 TQ6  CONST_27  N11   C3   N2   C1    180.00   0.0  0
 TQ6  CONST_28  S21   C6   C7   C1      0.00   0.0  0
 TQ6  CONST_29  N12   C1   N2   C3    180.00   0.0  0
 TQ6  CONST_30  N12   C1   C7   C6      0.00   0.0  0
 TQ6  CONST_31  N11   C3   N4   C8    180.00   0.0  0
 TQ6  CONST_32  N12   C1   C7   C8    180.00   0.0  0
 TQ6  CONST_33  S21   C6   C7   C8    180.00   0.0  0
 TQ6  CONST_34  S21   C6   C5   C10   180.00   0.0  0
 TQ6  CONST_35  C24   C23  C22  S21   180.00   0.0  0
 TQ6  CONST_36  C26   C27  C22  S21   180.00   0.0  0
 TQ6  CONST_37  HC9   C9   C8   N4      0.00   0.0  0
 TQ6  CONST_38  H10   C10  C5   C6    180.00   0.0  0
 TQ6  CONST_39  HC5   C5   C6   C7    180.00   0.0  0
 TQ6  CONST_40  H24   C24  C23  C22   180.00   0.0  0
 TQ6  CONST_41  H26   C26  C27  C22   180.00   0.0  0
 TQ6  CONST_42  H27   C27  C22  C23   180.00   0.0  0
 TQ6  CONST_43  H23   C23  C24  C25   180.00   0.0  0
 TQ6  CONST_44  H121  N12  C1   N2      0.00   0.0  0
 TQ6  Var_01    C33   N34  C25  C24  -175.92  30.0  2
 TQ6  Var_02    C32   C33  N34  C25   162.78  30.0  1
 TQ6  Var_03    C36   C35  N34  C25  -162.16  30.0  1
 TQ6  Var_04    C35   C36  O37  C32    59.07  30.0  1
 TQ6  Var_05    O37   C32  C33  N34    55.24  30.0  1
 TQ6  Var_06    O37   C36  C35  N34   -55.69  30.0  1
 TQ6  Var_07    C23   C22  S21  C6    108.44  30.0  2

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
 TQ6  plan-1  S21   0.020
 TQ6  plan-1  C22   0.020
 TQ6  plan-1  C23   0.020
 TQ6  plan-1  C24   0.020
 TQ6  plan-1  C25   0.020
 TQ6  plan-1  C26   0.020
 TQ6  plan-1  C27   0.020
 TQ6  plan-1  N34   0.020
 TQ6  plan-1  H23   0.020
 TQ6  plan-1  H24   0.020
 TQ6  plan-1  H26   0.020
 TQ6  plan-1  H27   0.020
 TQ6  plan-2  C1    0.020
 TQ6  plan-2  N2    0.020
 TQ6  plan-2  C3    0.020
 TQ6  plan-2  N4    0.020
 TQ6  plan-2  C5    0.020
 TQ6  plan-2  C6    0.020
 TQ6  plan-2  C7    0.020
 TQ6  plan-2  C8    0.020
 TQ6  plan-2  C9    0.020
 TQ6  plan-2  C10   0.020
 TQ6  plan-2  N11   0.020
 TQ6  plan-2  N12   0.020
 TQ6  plan-2  S21   0.020
 TQ6  plan-2  HC5   0.020
 TQ6  plan-2  HC9   0.020
 TQ6  plan-2  H10   0.020
 TQ6  plan-3  C3    0.020
 TQ6  plan-3  N11   0.020
 TQ6  plan-3  H111  0.020
 TQ6  plan-3  H112  0.020
 TQ6  plan-4  C1    0.020
 TQ6  plan-4  N12   0.020
 TQ6  plan-4  H121  0.020
 TQ6  plan-4  H122  0.020

