# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 18:31:46 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
#
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
 DTQ  DTQ  3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol  ligand  37  22  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DTQ
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
 DTQ  N1    N  N     0  -0.485   1.8309   0.0785  -1.0300
 DTQ  C2    C  CR16  0   0.047   2.8473   0.0913  -0.1593
 DTQ  N3    N  N     0  -0.462   2.7809   0.0748   1.1400
 DTQ  C4    C  CR66  0   0.240   1.5309   0.0379   1.6713
 DTQ  C5    C  CR66  0  -0.018   0.3772   0.0200   0.8695
 DTQ  C6    C  CR6   0   0.541   0.6067   0.0448  -0.5460
 DTQ  C7    C  CR16  0  -0.468   1.3999   0.0159   3.0761
 DTQ  C8    C  CR6   0   0.337   0.1636  -0.0244   3.6649
 DTQ  C9    C  CR6   0   0.357  -1.0124  -0.0435   2.8497
 DTQ  C10   C  CR16  0  -0.481  -0.8950  -0.0222   1.4859
 DTQ  N12   N  NH1   0  -0.789  -0.4537   0.0349  -1.3899
 DTQ  C14   C  CR6   0   0.389  -0.5303   0.0381  -2.7827
 DTQ  C15   C  CR16  0  -0.413   0.5666   0.0334  -3.6405
 DTQ  C16   C  CR6   0   0.382   0.3617   0.0322  -5.0197
 DTQ  C17   C  CR16  0  -0.407  -0.9207   0.0369  -5.5563
 DTQ  C18   C  CR16  0  -0.229  -2.0045   0.0419  -4.6889
 DTQ  C19   C  CR16  0  -0.398  -1.8252   0.0426  -3.3195
 DTQ  O21   O  OH1   0  -0.634   1.4666   0.0261  -5.7928
 DTQ  O26   O  O2    0  -0.451  -0.0665  -0.0488   4.9786
 DTQ  C27   C  CH3   0  -0.443   1.0455  -0.0329   5.8559
 DTQ  O31   O  O2    0  -0.458  -2.1646  -0.0835   3.5306
 DTQ  C32   C  CH3   0  -0.444  -3.3741  -0.0973   2.7971
 DTQ  H21   H  HCR6  0   0.248   3.8379   0.1193  -0.6021
 DTQ  H71   H  HCR6  0   0.288   2.3072   0.0311   3.6644
 DTQ  H101  H  HCR6  0   0.283  -1.7948  -0.0391   0.8867
 DTQ  H121  H  HNH1  0   0.431  -1.3592   0.0218  -0.9515
 DTQ  H151  H  HCR6  0   0.293   1.5723   0.0314  -3.2527
 DTQ  H171  H  HCR6  0   0.268  -1.0727   0.0368  -6.6293
 DTQ  H181  H  HCR6  0   0.262  -3.0091   0.0456  -5.0916
 DTQ  H191  H  HCR6  0   0.266  -2.6857   0.0465  -2.6616
 DTQ  H211  H  HOH1  0   0.474   1.2211   0.0250  -6.7245
 DTQ  H271  H  HCH3  0   0.267   0.6410  -0.0692   6.8637
 DTQ  H272  H  HCH3  0   0.236   1.6950  -0.8976   5.7010
 DTQ  H273  H  HCH3  0   0.236   1.6363   0.8790   5.7419
 DTQ  H321  H  HCH3  0   0.266  -4.1780  -0.1264   3.5275
 DTQ  H322  H  HCH3  0   0.233  -3.4844   0.8003   2.1833
 DTQ  H323  H  HCH3  0   0.233  -3.4470  -0.9782   2.1542

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
 DTQ  N1   C2    aromatic  1.338  0.020  1.338
 DTQ  N1   C6    aromatic  1.317  0.020  1.317
 DTQ  C2   N3    aromatic  1.301  0.020  1.301
 DTQ  C2   H21   single    0.930  0.020  1.080
 DTQ  N3   C4    aromatic  1.359  0.020  1.359
 DTQ  C4   C5    aromatic  1.405  0.020  1.405
 DTQ  C4   C7    aromatic  1.411  0.020  1.411
 DTQ  C5   C6    aromatic  1.434  0.020  1.434
 DTQ  C5   C10   aromatic  1.414  0.020  1.414
 DTQ  C6   N12   single    1.355  0.020  1.355
 DTQ  C7   C8    aromatic  1.370  0.020  1.370
 DTQ  C7   H71   single    0.930  0.020  1.080
 DTQ  C8   C9    aromatic  1.431  0.020  1.431
 DTQ  C8   O26   single    1.334  0.020  1.334
 DTQ  C9   C10   aromatic  1.369  0.020  1.369
 DTQ  C9   O31   single    1.339  0.020  1.339
 DTQ  C10  H101  single    0.930  0.020  1.080
 DTQ  N12  C14   single    1.395  0.020  1.395
 DTQ  N12  H121  single    0.860  0.020  1.020
 DTQ  C14  C15   aromatic  1.392  0.020  1.392
 DTQ  C14  C19   aromatic  1.402  0.020  1.402
 DTQ  C15  C16   aromatic  1.394  0.020  1.394
 DTQ  C15  H151  single    0.930  0.020  1.080
 DTQ  C16  C17   aromatic  1.390  0.020  1.390
 DTQ  C16  O21   single    1.349  0.020  1.349
 DTQ  C17  C18   aromatic  1.388  0.020  1.388
 DTQ  C17  H171  single    0.930  0.020  1.080
 DTQ  C18  C19   aromatic  1.381  0.020  1.381
 DTQ  C18  H181  single    0.930  0.020  1.080
 DTQ  C19  H191  single    0.930  0.020  1.080
 DTQ  O21  H211  single    0.850  0.020  0.980
 DTQ  O26  C27   single    1.417  0.020  1.417
 DTQ  C27  H271  single    0.970  0.020  1.090
 DTQ  C27  H272  single    0.970  0.020  1.090
 DTQ  C27  H273  single    0.970  0.020  1.090
 DTQ  O31  C32   single    1.415  0.020  1.415
 DTQ  C32  H321  single    0.970  0.020  1.090
 DTQ  C32  H322  single    0.970  0.020  1.090
 DTQ  C32  H323  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
 DTQ  C6    N1   C2    117.84  3.000
 DTQ  H21   C2   N3    117.02  3.000
 DTQ  H21   C2   N1    115.33  3.000
 DTQ  N3    C2   N1    127.65  3.000
 DTQ  C4    N3   C2    115.96  3.000
 DTQ  C7    C4   C5    119.45  3.000
 DTQ  C7    C4   N3    118.36  3.000
 DTQ  C5    C4   N3    122.18  3.000
 DTQ  C10   C5   C6    125.07  3.000
 DTQ  C10   C5   C4    119.36  3.000
 DTQ  C6    C5   C4    115.57  3.000
 DTQ  N12   C6   C5    119.29  3.000
 DTQ  N12   C6   N1    119.91  3.000
 DTQ  C5    C6   N1    120.80  3.000
 DTQ  H71   C7   C8    121.58  3.000
 DTQ  H71   C7   C4    117.62  3.000
 DTQ  C8    C7   C4    120.80  3.000
 DTQ  O26   C8   C9    114.77  3.000
 DTQ  O26   C8   C7    125.42  3.000
 DTQ  C9    C8   C7    119.82  3.000
 DTQ  O31   C9   C10   125.51  3.000
 DTQ  O31   C9   C8    114.70  3.000
 DTQ  C10   C9   C8    119.79  3.000
 DTQ  H101  C10  C9    118.72  3.000
 DTQ  H101  C10  C5    120.50  3.000
 DTQ  C9    C10  C5    120.78  3.000
 DTQ  H121  N12  C14   112.69  3.000
 DTQ  H121  N12  C6    115.65  3.000
 DTQ  C14   N12  C6    131.66  3.000
 DTQ  C19   C14  C15   119.46  3.000
 DTQ  C19   C14  N12   115.66  3.000
 DTQ  C15   C14  N12   124.88  3.000
 DTQ  H151  C15  C16   119.54  3.000
 DTQ  H151  C15  C14   120.89  3.000
 DTQ  C16   C15  C14   119.57  3.000
 DTQ  O21   C16  C17   122.31  3.000
 DTQ  O21   C16  C15   116.53  3.000
 DTQ  C17   C16  C15   121.16  3.000
 DTQ  H171  C17  C18   120.61  3.000
 DTQ  H171  C17  C16   120.77  3.000
 DTQ  C18   C17  C16   118.62  3.000
 DTQ  H181  C18  C19   119.30  3.000
 DTQ  H181  C18  C17   119.49  3.000
 DTQ  C19   C18  C17   121.21  3.000
 DTQ  H191  C19  C18   119.94  3.000
 DTQ  H191  C19  C14   120.09  3.000
 DTQ  C18   C19  C14   119.97  3.000
 DTQ  H211  O21  C16   110.22  3.000
 DTQ  C27   O26  C8    118.32  3.000
 DTQ  H273  C27  H272  108.93  3.000
 DTQ  H273  C27  H271  109.02  3.000
 DTQ  H272  C27  H271  109.05  3.000
 DTQ  H273  C27  O26   111.67  3.000
 DTQ  H272  C27  O26   111.72  3.000
 DTQ  H271  C27  O26   106.37  3.000
 DTQ  C32   O31  C9    118.19  3.000
 DTQ  H323  C32  H322  108.96  3.000
 DTQ  H323  C32  H321  108.94  3.000
 DTQ  H322  C32  H321  108.95  3.000
 DTQ  H323  C32  O31   111.71  3.000
 DTQ  H322  C32  O31   111.68  3.000
 DTQ  H321  C32  O31   106.51  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
 DTQ  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 DTQ  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 DTQ  CONST_03  C10   C5   C6   N1    180.00   0.0  0
 DTQ  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 DTQ  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 DTQ  CONST_06  C7    C4   N3   C2    180.00   0.0  0
 DTQ  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 DTQ  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 DTQ  CONST_09  C10   C5   C4   N3    180.00   0.0  0
 DTQ  CONST_10  C8    C7   C4   N3    180.00   0.0  0
 DTQ  CONST_11  C9    C10  C5   C4      0.00   0.0  0
 DTQ  CONST_12  C9    C8   C7   C4      0.00   0.0  0
 DTQ  CONST_13  C8    C7   C4   C5      0.00   0.0  0
 DTQ  CONST_14  C8    C9   C10  C5      0.00   0.0  0
 DTQ  CONST_15  C7    C4   C5   C6    180.00   0.0  0
 DTQ  CONST_16  C9    C10  C5   C6    180.00   0.0  0
 DTQ  CONST_17  C10   C5   C4   C7      0.00   0.0  0
 DTQ  CONST_18  C10   C9   C8   C7      0.00   0.0  0
 DTQ  CONST_19  C17   C16  C15  C14     0.00   0.0  0
 DTQ  CONST_20  C17   C18  C19  C14     0.00   0.0  0
 DTQ  CONST_21  C18   C19  C14  C15     0.00   0.0  0
 DTQ  CONST_22  C18   C17  C16  C15     0.00   0.0  0
 DTQ  CONST_23  C19   C14  C15  C16     0.00   0.0  0
 DTQ  CONST_24  C19   C18  C17  C16     0.00   0.0  0
 DTQ  CONST_25  N12   C6   N1   C2    180.00   0.0  0
 DTQ  CONST_26  N12   C6   C5   C4    180.00   0.0  0
 DTQ  CONST_27  O26   C8   C7   C4    180.00   0.0  0
 DTQ  CONST_28  O31   C9   C10  C5    180.00   0.0  0
 DTQ  CONST_29  O31   C9   C8   C7    180.00   0.0  0
 DTQ  CONST_30  N12   C6   C5   C10     0.00   0.0  0
 DTQ  CONST_31  O26   C8   C9   C10   180.00   0.0  0
 DTQ  CONST_32  C16   C15  C14  N12   180.00   0.0  0
 DTQ  CONST_33  C18   C19  C14  N12   180.00   0.0  0
 DTQ  CONST_34  O21   C16  C15  C14   180.00   0.0  0
 DTQ  CONST_35  O21   C16  C17  C18   180.00   0.0  0
 DTQ  CONST_36  H71   C7   C4   N3      0.00   0.0  0
 DTQ  CONST_37  H21   C2   N3   C4    180.00   0.0  0
 DTQ  CONST_38  H101  C10  C5   C4    180.00   0.0  0
 DTQ  CONST_39  H181  C18  C19  C14   180.00   0.0  0
 DTQ  CONST_40  H191  C19  C14  C15   180.00   0.0  0
 DTQ  CONST_41  H171  C17  C16  C15   180.00   0.0  0
 DTQ  CONST_42  H151  C15  C16  C17   180.00   0.0  0
 DTQ  Var_01    C14   N12  C6   N1      0.89  30.0  2
 DTQ  Var_02    C15   C14  N12  C6      1.01  30.0  2
 DTQ  Var_03    H271  C27  O26  C8   -179.36  30.0  3
 DTQ  Var_04    H321  C32  O31  C9   -179.79  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
 DTQ  plan-1  N12   0.020
 DTQ  plan-1  C14   0.020
 DTQ  plan-1  C15   0.020
 DTQ  plan-1  C16   0.020
 DTQ  plan-1  C17   0.020
 DTQ  plan-1  C18   0.020
 DTQ  plan-1  C19   0.020
 DTQ  plan-1  O21   0.020
 DTQ  plan-1  H151  0.020
 DTQ  plan-1  H171  0.020
 DTQ  plan-1  H181  0.020
 DTQ  plan-1  H191  0.020
 DTQ  plan-2  N1    0.020
 DTQ  plan-2  C2    0.020
 DTQ  plan-2  N3    0.020
 DTQ  plan-2  C4    0.020
 DTQ  plan-2  C5    0.020
 DTQ  plan-2  C6    0.020
 DTQ  plan-2  C7    0.020
 DTQ  plan-2  C8    0.020
 DTQ  plan-2  C9    0.020
 DTQ  plan-2  C10   0.020
 DTQ  plan-2  N12   0.020
 DTQ  plan-2  O26   0.020
 DTQ  plan-2  O31   0.020
 DTQ  plan-2  H21   0.020
 DTQ  plan-2  H71   0.020
 DTQ  plan-2  H101  0.020

