# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 22:48:31 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: ~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4,~{N}4-dimethyl-quinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nc(NCCCN(C)C)nc(N(C)C)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
 767  767  ~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4,~{N}4-dimethyl-quinazoline-2,4-diamine  ligand  51  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_767
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
 767  C2   C  CH3   0  -0.519   7.8181   1.4880  -0.7046
 767  N1   N  NT    0  -0.407   6.9336   0.4164  -0.3003
 767  C1   C  CH3   0  -0.527   7.3722  -0.1514   0.9565
 767  C3   C  CH2   0  -0.254   5.5542   0.8661  -0.2546
 767  C4   C  CH2   0  -0.488   4.5525  -0.2766  -0.1799
 767  C5   C  CH2   0  -0.231   3.1201   0.2304  -0.2556
 767  N2   N  NH1   0  -0.669   2.2029  -0.8807  -0.2057
 767  C6   C  CR6   0   0.564   0.8628  -0.7509  -0.0936
 767  N3   N  N     0  -0.526   0.1758  -1.9082  -0.1822
 767  C7   C  CR6   0   0.508  -1.1345  -1.8740  -0.0693
 767  N4   N  NT    0  -0.471  -1.7909  -3.0623  -0.1028
 767  C8   C  CH3   0  -0.528  -1.0743  -4.2489  -0.5203
 767  N6   N  N     0  -0.537   0.3594   0.4432   0.1299
 767  C20  C  CR66  0   0.255  -0.9910   0.5134   0.1784
 767  C21  C  CR66  0  -0.045  -1.8215  -0.6144   0.0432
 767  C27  C  CR16  0  -0.481  -1.5881   1.7856   0.3327
 767  C25  C  CR6   0   0.334  -2.9504   1.9394   0.2903
 767  O2   O  O2    0  -0.456  -3.5996   3.1012   0.4249
 767  C26  C  CH3   0  -0.438  -2.8389   4.2733   0.6480
 767  C23  C  CR6   0   0.321  -3.7872   0.8061   0.0628
 767  C22  C  CR16  0  -0.448  -3.2204  -0.4326  -0.0636
 767  O1   O  O2    0  -0.466  -5.1057   1.0756  -0.0150
 767  C24  C  CH3   0  -0.441  -5.9908  -0.0124  -0.1744
 767  H1   H  HCH3  0   0.231   8.8376   1.1119  -0.8048
 767  H2   H  HCH3  0   0.232   7.5119   1.8840  -1.6740
 767  H3   H  HCH3  0   0.189   7.8436   2.3276   0.0087
 767  H5   H  HCH3  0   0.190   7.3320   0.5684   1.7901
 767  H6   H  HCH3  0   0.235   6.7672  -1.0145   1.2336
 767  H7   H  HCH3  0   0.233   8.4033  -0.4960   0.8665
 767  H8   H  HCH2  0   0.188   5.3840   1.5661   0.5832
 767  H9   H  HCH2  0   0.227   5.3605   1.4340  -1.1693
 767  H10  H  HCH2  0   0.228   4.7433  -0.9672  -1.0071
 767  H11  H  HCH2  0   0.236   4.6718  -0.8459   0.7453
 767  H12  H  HCH2  0   0.227   2.9214   0.9042   0.5808
 767  H13  H  HCH2  0   0.215   2.9813   0.8219  -1.1696
 767  H14  H  HNH1  0   0.383   2.5332  -1.7826  -0.5070
 767  H16  H  HCH3  0   0.228  -0.4958  -4.6976   0.2930
 767  H17  H  HCH3  0   0.244  -1.7993  -4.9845  -0.8675
 767  H18  H  HCH3  0   0.250  -0.3961  -4.0244  -1.3386
 767  H19  H  HCR6  0   0.276  -0.9266   2.6314   0.4632
 767  H20  H  HCH3  0   0.232  -2.2616   4.2107   1.5739
 767  H21  H  HCH3  0   0.232  -2.1575   4.4789  -0.1810
 767  H22  H  HCH3  0   0.264  -3.5501   5.0908   0.7305
 767  H23  H  HCR6  0   0.292  -3.8507  -1.2814  -0.2779
 767  H24  H  HCH3  0   0.262  -6.9969   0.3987  -0.1467
 767  H25  H  HCH3  0   0.227  -5.8483  -0.5220  -1.1317
 767  H26  H  HCH3  0   0.226  -5.8851  -0.7443   0.6316
 767  C9   C  CH3   0  -0.566  -2.9631  -3.3339   0.7114
 767  H4   H  HCH3  0   0.261  -3.1463  -2.5369   1.4270
 767  H15  H  HCH3  0   0.244  -3.8632  -3.4856   0.1118
 767  H27  H  HCH3  0   0.263  -2.7914  -4.2449   1.2875

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
 767  C8   N4   single    1.448  0.020  1.448
 767  C24  O1   single    1.412  0.020  1.412
 767  N4   C7   single    1.358  0.020  1.358
 767  O1   C23  single    1.348  0.020  1.348
 767  C22  C23  aromatic  1.368  0.020  1.368
 767  C22  C21  aromatic  1.415  0.020  1.415
 767  C7   C21  aromatic  1.439  0.020  1.439
 767  C7   N3   aromatic  1.316  0.020  1.316
 767  C23  C25  aromatic  1.427  0.020  1.427
 767  C21  C20  aromatic  1.407  0.020  1.407
 767  N3   C6   aromatic  1.349  0.020  1.349
 767  C25  O2   single    1.338  0.020  1.338
 767  C25  C27  aromatic  1.372  0.020  1.372
 767  C20  C27  aromatic  1.414  0.020  1.414
 767  C20  N6   aromatic  1.353  0.020  1.353
 767  O2   C26  single    1.415  0.020  1.415
 767  C6   N6   aromatic  1.315  0.020  1.315
 767  C6   N2   single    1.351  0.020  1.351
 767  C5   C4   single    1.521  0.020  1.521
 767  C5   N2   single    1.442  0.020  1.442
 767  C4   C3   single    1.521  0.020  1.521
 767  C2   N1   single    1.447  0.020  1.447
 767  C1   N1   single    1.447  0.020  1.447
 767  C3   N1   single    1.452  0.020  1.452
 767  C2   H1   single    0.970  0.020  1.090
 767  C2   H2   single    0.970  0.020  1.090
 767  C2   H3   single    0.970  0.020  1.090
 767  C1   H5   single    0.970  0.020  1.090
 767  C1   H6   single    0.970  0.020  1.090
 767  C1   H7   single    0.970  0.020  1.090
 767  C3   H8   single    0.970  0.020  1.090
 767  C3   H9   single    0.970  0.020  1.090
 767  C4   H10  single    0.970  0.020  1.090
 767  C4   H11  single    0.970  0.020  1.090
 767  C5   H12  single    0.970  0.020  1.090
 767  C5   H13  single    0.970  0.020  1.090
 767  N2   H14  single    0.860  0.020  1.020
 767  C8   H16  single    0.970  0.020  1.090
 767  C8   H17  single    0.970  0.020  1.090
 767  C8   H18  single    0.970  0.020  1.090
 767  C27  H19  single    0.930  0.020  1.080
 767  C26  H20  single    0.970  0.020  1.090
 767  C26  H21  single    0.970  0.020  1.090
 767  C26  H22  single    0.970  0.020  1.090
 767  C22  H23  single    0.930  0.020  1.080
 767  C24  H24  single    0.970  0.020  1.090
 767  C24  H25  single    0.970  0.020  1.090
 767  C24  H26  single    0.970  0.020  1.090
 767  N4   C9   single    1.453  0.020  1.453
 767  C9   H4   single    0.970  0.020  1.090
 767  C9   H15  single    0.970  0.020  1.090
 767  C9   H27  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
 767  H3   C2   H2   107.76  3.000
 767  H3   C2   H1   107.49  3.000
 767  H2   C2   H1   107.80  3.000
 767  H3   C2   N1   113.42  3.000
 767  H2   C2   N1   110.21  3.000
 767  H1   C2   N1   109.97  3.000
 767  C3   N1   C1   112.47  3.000
 767  C3   N1   C2   111.12  3.000
 767  C1   N1   C2   110.36  3.000
 767  H7   C1   H6   107.19  3.000
 767  H7   C1   H5   107.65  3.000
 767  H6   C1   H5   107.74  3.000
 767  H7   C1   N1   109.80  3.000
 767  H6   C1   N1   111.30  3.000
 767  H5   C1   N1   112.93  3.000
 767  H9   C3   H8   106.13  3.000
 767  H9   C3   C4   108.33  3.000
 767  H8   C3   C4   109.70  3.000
 767  H9   C3   N1   107.62  3.000
 767  H8   C3   N1   111.50  3.000
 767  C4   C3   N1   113.24  3.000
 767  H11  C4   H10  106.98  3.000
 767  H11  C4   C5   108.57  3.000
 767  H10  C4   C5   109.68  3.000
 767  H11  C4   C3   111.16  3.000
 767  H10  C4   C3   108.79  3.000
 767  C5   C4   C3   111.54  3.000
 767  H13  C5   H12  106.39  3.000
 767  H13  C5   N2   111.33  3.000
 767  H12  C5   N2   109.46  3.000
 767  H13  C5   C4   109.89  3.000
 767  H12  C5   C4   109.80  3.000
 767  N2   C5   C4   109.91  3.000
 767  H14  N2   C6   115.87  3.000
 767  H14  N2   C5   118.13  3.000
 767  C6   N2   C5   124.05  3.000
 767  N6   C6   N3   126.54  3.000
 767  N6   C6   N2   118.75  3.000
 767  N3   C6   N2   114.67  3.000
 767  C7   N3   C6   118.64  3.000
 767  C21  C7   N4   122.48  3.000
 767  C21  C7   N3   120.33  3.000
 767  N4   C7   N3   117.16  3.000
 767  C9   N4   C8   114.06  3.000
 767  C9   N4   C7   122.67  3.000
 767  C8   N4   C7   119.02  3.000
 767  H18  C8   H17  108.36  3.000
 767  H18  C8   H16  108.33  3.000
 767  H17  C8   H16  108.16  3.000
 767  H18  C8   N4   110.91  3.000
 767  H17  C8   N4   108.41  3.000
 767  H16  C8   N4   112.55  3.000
 767  C20  N6   C6   115.80  3.000
 767  C27  C20  C21  118.85  3.000
 767  C27  C20  N6   118.17  3.000
 767  C21  C20  N6   122.96  3.000
 767  C22  C21  C20  119.20  3.000
 767  C20  C21  C7   115.30  3.000
 767  C22  C21  C7   125.35  3.000
 767  H19  C27  C25  121.57  3.000
 767  H19  C27  C20  117.29  3.000
 767  C25  C27  C20  121.13  3.000
 767  C23  C25  O2   114.91  3.000
 767  O2   C25  C27  125.19  3.000
 767  C23  C25  C27  119.89  3.000
 767  C26  O2   C25  118.32  3.000
 767  H22  C26  H21  108.91  3.000
 767  H22  C26  H20  108.94  3.000
 767  H21  C26  H20  108.92  3.000
 767  H22  C26  O2   106.45  3.000
 767  H21  C26  O2   111.80  3.000
 767  H20  C26  O2   111.72  3.000
 767  O1   C23  C22  125.51  3.000
 767  C22  C23  C25  119.40  3.000
 767  O1   C23  C25  115.09  3.000
 767  H23  C22  C23  119.26  3.000
 767  H23  C22  C21  119.44  3.000
 767  C23  C22  C21  121.27  3.000
 767  C24  O1   C23  117.76  3.000
 767  H26  C24  H25  108.70  3.000
 767  H26  C24  H24  108.89  3.000
 767  H25  C24  H24  108.61  3.000
 767  H26  C24  O1   111.84  3.000
 767  H25  C24  O1   112.09  3.000
 767  H24  C24  O1   106.61  3.000
 767  H27  C9   H15  107.67  3.000
 767  H27  C9   H4   106.93  3.000
 767  H15  C9   H4   108.93  3.000
 767  H27  C9   N4   108.96  3.000
 767  H15  C9   N4   112.54  3.000
 767  H4   C9   N4   111.58  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
 767  CONST_01  C21  C7   N3   C6      0.00   0.0  0
 767  CONST_02  C21  C20  N6   C6      0.00   0.0  0
 767  CONST_03  C27  C20  N6   C6    180.00   0.0  0
 767  CONST_04  C22  C21  C7   N3    180.00   0.0  0
 767  CONST_05  C20  C21  C7   N3      0.00   0.0  0
 767  CONST_06  C20  N6   C6   N3      0.00   0.0  0
 767  CONST_07  C23  C22  C21  C7    180.00   0.0  0
 767  CONST_08  C27  C20  C21  C7    180.00   0.0  0
 767  CONST_09  N6   C20  C21  C7      0.00   0.0  0
 767  CONST_10  N6   C6   N3   C7      0.00   0.0  0
 767  CONST_11  C22  C21  C20  N6    180.00   0.0  0
 767  CONST_12  C25  C27  C20  N6    180.00   0.0  0
 767  CONST_13  C23  C22  C21  C20     0.00   0.0  0
 767  CONST_14  C23  C25  C27  C20     0.00   0.0  0
 767  CONST_15  C25  C23  C22  C21     0.00   0.0  0
 767  CONST_16  C25  C27  C20  C21     0.00   0.0  0
 767  CONST_17  C22  C23  C25  C27     0.00   0.0  0
 767  CONST_18  C22  C21  C20  C27     0.00   0.0  0
 767  CONST_19  C7   N3   C6   N2    180.00   0.0  0
 767  CONST_20  C20  N6   C6   N2    180.00   0.0  0
 767  CONST_21  N4   C7   N3   C6    180.00   0.0  0
 767  CONST_22  C22  C21  C7   N4      0.00   0.0  0
 767  CONST_23  C20  C21  C7   N4    180.00   0.0  0
 767  CONST_24  O2   C25  C27  C20   180.00   0.0  0
 767  CONST_25  O1   C23  C22  C21   180.00   0.0  0
 767  CONST_26  O1   C23  C25  C27   180.00   0.0  0
 767  CONST_27  C22  C23  C25  O2    180.00   0.0  0
 767  CONST_28  H23  C22  C21  C7      0.00   0.0  0
 767  CONST_29  H19  C27  C20  N6      0.00   0.0  0
 767  CONST_30  N3   C6   N2   C5    180.00   0.0  0
 767  CONST_31  N6   C6   N2   C5      0.00   0.0  0
 767  CONST_32  C8   N4   C7   N3      0.00   0.0  0
 767  CONST_34  C21  C7   N4   C8    180.00   0.0  0
 767  CONST_36  H14  N2   C6   N3      0.00   0.0  0
 767  Var_01    C23  C25  O2   C26  -179.76  30.0  1
 767  Var_02    C6   N2   C5   C4    171.84  30.0  3
 767  Var_03    H16  C8   N4   C7     82.82  30.0  3
 767  Var_04    H4   C9   N4   C7     -7.98  30.0  3
 767  Var_05    H20  C26  O2   C25   -61.00  30.0  3
 767  Var_06    H24  C24  O1   C23   176.19  30.0  3
 767  Var_07    C4   C3   N1   C2    165.59  30.0  2
 767  Var_08    C5   C4   C3   N1   -175.06  30.0  2
 767  Var_09    N2   C5   C4   C3    178.99  30.0  1
 767  Var_10    H5   C1   N1   C2     63.48  30.0  3
 767  Var_11    H1   C2   N1   C1     58.73  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
 767  plan-1  N2   0.020
 767  plan-1  C6   0.020
 767  plan-1  N3   0.020
 767  plan-1  C7   0.020
 767  plan-1  N4   0.020
 767  plan-1  N6   0.020
 767  plan-1  C20  0.020
 767  plan-1  C21  0.020
 767  plan-1  C27  0.020
 767  plan-1  C25  0.020
 767  plan-1  O2   0.020
 767  plan-1  C23  0.020
 767  plan-1  C22  0.020
 767  plan-1  O1   0.020
 767  plan-1  H19  0.020
 767  plan-1  H23  0.020
 767  plan-2  C5   0.020
 767  plan-2  N2   0.020
 767  plan-2  C6   0.020
 767  plan-2  H14  0.020
 767  plan-3  C7   0.020
 767  plan-3  N4   0.020
 767  plan-3  C8   0.020
 767  plan-3  C9   0.020

