# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 01:56:29 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12
#
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
 0NK  0NK  6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine  ligand  45  22  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0NK
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
 0NK  N1   N  NH1   0  -0.668  -2.4427   0.3508  -0.0815
 0NK  C1   C  CR66  0   0.134   0.8674  -1.1147   0.3438
 0NK  C2   C  CR66  0   0.013  -0.0761  -0.1058   0.0932
 0NK  C3   C  CR6   0   0.240   2.2453  -0.7803   0.2934
 0NK  N2   N  N     0  -0.454   0.5167  -2.3970   0.6231
 0NK  C4   C  CR16  0  -0.503   0.3383   1.2099  -0.1919
 0NK  C5   C  CR6   0   0.551  -1.4572  -0.5224   0.1486
 0NK  C6   C  CR6   0   0.204   2.6426   0.5084   0.0275
 0NK  C7   C  CR16  0   0.032  -0.7635  -2.6343   0.6519
 0NK  C8   C  CR6   0   0.340   1.6771   1.5173  -0.2344
 0NK  N3   N  N     0  -0.483  -1.7647  -1.7778   0.4319
 0NK  O2   O  O2    0  -0.476   3.9536   0.8381   0.0293
 0NK  C9   C  CH3   0  -0.411   3.4610  -2.0192   1.8521
 0NK  O3   O  O2    0  -0.459   2.1856   2.7289  -0.4989
 0NK  C10  C  CH3   0  -0.411   4.5995   0.6967  -1.2316
 0NK  C11  C  CH3   0  -0.444   1.2871   3.7816  -0.7904
 0NK  C12  C  CH1   0  -0.096  -3.8654   0.0573  -0.0730
 0NK  C13  C  CH2   0  -0.415  -4.5829   0.9762   0.9148
 0NK  C14  C  CH2   0  -0.410  -4.4485   0.1726  -1.4820
 0NK  C15  C  CH3   0  -0.665  -4.1186   0.8034   2.3529
 0NK  C16  C  CH3   0  -0.665  -3.7965  -0.7609  -2.4915
 0NK  H1   H  HNH1  0   0.403  -2.1985   1.2954  -0.3295
 0NK  H2   H  HCR6  0   0.278  -0.3897   1.9872  -0.3757
 0NK  H3   H  HCR6  0   0.242  -1.0671  -3.6522   0.8782
 0NK  H4   H  HCH3  0   0.240   4.2324  -2.7863   1.8680
 0NK  H5   H  HCH3  0   0.222   3.8349  -1.1344   2.3730
 0NK  H6   H  HCH3  0   0.226   2.5788  -2.3949   2.3736
 0NK  H7   H  HCH3  0   0.242   5.6321   1.0124  -1.0977
 0NK  H8   H  HCH3  0   0.226   4.5885  -0.3408  -1.5719
 0NK  H9   H  HCH3  0   0.226   4.1362   1.3247  -1.9958
 0NK  H10  H  HCH3  0   0.265   1.8949   4.6591  -0.9945
 0NK  H11  H  HCH3  0   0.232   0.6760   3.5607  -1.6694
 0NK  H12  H  HCH3  0   0.232   0.6275   3.9976   0.0542
 0NK  H13  H  HCH1  0   0.251  -3.9728  -0.9739   0.2654
 0NK  H14  H  HCH2  0   0.218  -4.4556   2.0179   0.6006
 0NK  H15  H  HCH2  0   0.229  -5.6539   0.7693   0.8471
 0NK  H16  H  HCH2  0   0.227  -5.5180  -0.0448  -1.4191
 0NK  H17  H  HCH2  0   0.216  -4.3682   1.2101  -1.8239
 0NK  H18  H  HCH3  0   0.232  -4.6779   1.4549   3.0247
 0NK  H19  H  HCH3  0   0.219  -4.2620  -0.2239   2.6925
 0NK  H20  H  HCH3  0   0.222  -3.0616   1.0452   2.4677
 0NK  H21  H  HCH3  0   0.232  -4.2859  -0.6845  -3.4629
 0NK  H22  H  HCH3  0   0.220  -2.7420  -0.5240  -2.6368
 0NK  H23  H  HCH3  0   0.219  -3.8626  -1.8010  -2.1681
 0NK  O1   O  O2    0  -0.476   3.1807  -1.7373   0.4865

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
 0NK  C9   O1   single    1.422  0.020  1.422
 0NK  O1   C3   single    1.352  0.020  1.352
 0NK  C10  O2   single    1.424  0.020  1.424
 0NK  O2   C6   single    1.352  0.020  1.352
 0NK  C3   C6   aromatic  1.375  0.020  1.375
 0NK  C3   C1   aromatic  1.419  0.020  1.419
 0NK  C6   C8   aromatic  1.421  0.020  1.421
 0NK  N2   C1   aromatic  1.358  0.020  1.358
 0NK  N2   C7   aromatic  1.302  0.020  1.302
 0NK  C1   C2   aromatic  1.404  0.020  1.404
 0NK  C8   O3   single    1.340  0.020  1.340
 0NK  C8   C4   aromatic  1.374  0.020  1.374
 0NK  O3   C11  single    1.414  0.020  1.414
 0NK  C7   N3   aromatic  1.336  0.020  1.336
 0NK  C2   C4   aromatic  1.409  0.020  1.409
 0NK  C2   C5   aromatic  1.444  0.020  1.444
 0NK  N3   C5   aromatic  1.323  0.020  1.323
 0NK  C5   N1   single    1.337  0.020  1.337
 0NK  C15  C13  single    1.521  0.020  1.521
 0NK  N1   C12  single    1.453  0.020  1.453
 0NK  C13  C12  single    1.528  0.020  1.528
 0NK  C12  C14  single    1.529  0.020  1.529
 0NK  C14  C16  single    1.522  0.020  1.522
 0NK  N1   H1   single    0.860  0.020  1.020
 0NK  C4   H2   single    0.930  0.020  1.080
 0NK  C7   H3   single    0.930  0.020  1.080
 0NK  C9   H4   single    0.970  0.020  1.090
 0NK  C9   H5   single    0.970  0.020  1.090
 0NK  C9   H6   single    0.970  0.020  1.090
 0NK  C10  H7   single    0.970  0.020  1.090
 0NK  C10  H8   single    0.970  0.020  1.090
 0NK  C10  H9   single    0.970  0.020  1.090
 0NK  C11  H10  single    0.970  0.020  1.090
 0NK  C11  H11  single    0.970  0.020  1.090
 0NK  C11  H12  single    0.970  0.020  1.090
 0NK  C12  H13  single    0.970  0.020  1.090
 0NK  C13  H14  single    0.970  0.020  1.090
 0NK  C13  H15  single    0.970  0.020  1.090
 0NK  C14  H16  single    0.970  0.020  1.090
 0NK  C14  H17  single    0.970  0.020  1.090
 0NK  C15  H18  single    0.970  0.020  1.090
 0NK  C15  H19  single    0.970  0.020  1.090
 0NK  C15  H20  single    0.970  0.020  1.090
 0NK  C16  H21  single    0.970  0.020  1.090
 0NK  C16  H22  single    0.970  0.020  1.090
 0NK  C16  H23  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
 0NK  H1   N1   C12  115.38  3.000
 0NK  H1   N1   C5   118.46  3.000
 0NK  C12  N1   C5   126.09  3.000
 0NK  N2   C1   C3   118.72  3.000
 0NK  N2   C1   C2   122.80  3.000
 0NK  C3   C1   C2   118.49  3.000
 0NK  C5   C2   C4   123.97  3.000
 0NK  C5   C2   C1   115.38  3.000
 0NK  C4   C2   C1   120.64  3.000
 0NK  O1   C3   C6   119.42  3.000
 0NK  C6   C3   C1   120.57  3.000
 0NK  O1   C3   C1   120.00  3.000
 0NK  C7   N2   C1   115.48  3.000
 0NK  H2   C4   C8   119.35  3.000
 0NK  H2   C4   C2   120.53  3.000
 0NK  C8   C4   C2   120.12  3.000
 0NK  N3   C5   C2   120.29  3.000
 0NK  N3   C5   N1   119.04  3.000
 0NK  C2   C5   N1   120.68  3.000
 0NK  O2   C6   C8   119.09  3.000
 0NK  C8   C6   C3   120.33  3.000
 0NK  O2   C6   C3   120.58  3.000
 0NK  H3   C7   N3   115.20  3.000
 0NK  H3   C7   N2   116.75  3.000
 0NK  N3   C7   N2   128.05  3.000
 0NK  O3   C8   C6   114.86  3.000
 0NK  O3   C8   C4   125.30  3.000
 0NK  C6   C8   C4   119.83  3.000
 0NK  C7   N3   C5   118.00  3.000
 0NK  C10  O2   C6   114.49  3.000
 0NK  H6   C9   H5   109.12  3.000
 0NK  H6   C9   H4   108.87  3.000
 0NK  H5   C9   H4   108.75  3.000
 0NK  H6   C9   O1   111.57  3.000
 0NK  H5   C9   O1   111.38  3.000
 0NK  H4   C9   O1   107.07  3.000
 0NK  C11  O3   C8   118.19  3.000
 0NK  H9   C10  H8   108.91  3.000
 0NK  H9   C10  H7   108.78  3.000
 0NK  H8   C10  H7   108.88  3.000
 0NK  H9   C10  O2   111.72  3.000
 0NK  H8   C10  O2   111.45  3.000
 0NK  H7   C10  O2   107.03  3.000
 0NK  H12  C11  H11  108.90  3.000
 0NK  H12  C11  H10  108.84  3.000
 0NK  H11  C11  H10  108.95  3.000
 0NK  H12  C11  O3   111.79  3.000
 0NK  H11  C11  O3   111.75  3.000
 0NK  H10  C11  O3   106.52  3.000
 0NK  H13  C12  C14  108.64  3.000
 0NK  H13  C12  C13  108.77  3.000
 0NK  C14  C12  C13  111.79  3.000
 0NK  H13  C12  N1   106.82  3.000
 0NK  C14  C12  N1   110.66  3.000
 0NK  C13  C12  N1   110.01  3.000
 0NK  H15  C13  H14  106.03  3.000
 0NK  H15  C13  C15  109.65  3.000
 0NK  H14  C13  C15  110.11  3.000
 0NK  H15  C13  C12  107.83  3.000
 0NK  H14  C13  C12  109.38  3.000
 0NK  C15  C13  C12  113.55  3.000
 0NK  H17  C14  H16  106.14  3.000
 0NK  H17  C14  C16  110.03  3.000
 0NK  H16  C14  C16  109.59  3.000
 0NK  H17  C14  C12  109.33  3.000
 0NK  H16  C14  C12  107.76  3.000
 0NK  C16  C14  C12  113.68  3.000
 0NK  H20  C15  H19  107.66  3.000
 0NK  H20  C15  H18  107.45  3.000
 0NK  H19  C15  H18  107.65  3.000
 0NK  H20  C15  C13  111.73  3.000
 0NK  H19  C15  C13  111.16  3.000
 0NK  H18  C15  C13  110.99  3.000
 0NK  H23  C16  H22  107.77  3.000
 0NK  H23  C16  H21  107.67  3.000
 0NK  H22  C16  H21  107.46  3.000
 0NK  H23  C16  C14  111.24  3.000
 0NK  H22  C16  C14  111.68  3.000
 0NK  H21  C16  C14  110.84  3.000
 0NK  C9   O1   C3   114.44  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
 0NK  CONST_01  C8   C6   C3   C1      0.00   0.0  0
 0NK  CONST_02  N3   C7   N2   C1      0.00   0.0  0
 0NK  CONST_03  C8   C4   C2   C1      0.00   0.0  0
 0NK  CONST_04  N3   C5   C2   C1      0.00   0.0  0
 0NK  CONST_05  C6   C3   C1   C2      0.00   0.0  0
 0NK  CONST_06  C7   N2   C1   C2      0.00   0.0  0
 0NK  CONST_07  C6   C8   C4   C2      0.00   0.0  0
 0NK  CONST_08  C7   N3   C5   C2      0.00   0.0  0
 0NK  CONST_09  C4   C8   C6   C3      0.00   0.0  0
 0NK  CONST_10  C7   N2   C1   C3    180.00   0.0  0
 0NK  CONST_11  C4   C2   C1   C3      0.00   0.0  0
 0NK  CONST_12  C5   C2   C1   C3    180.00   0.0  0
 0NK  CONST_13  C6   C3   C1   N2    180.00   0.0  0
 0NK  CONST_14  C4   C2   C1   N2    180.00   0.0  0
 0NK  CONST_15  C5   C2   C1   N2      0.00   0.0  0
 0NK  CONST_16  C5   N3   C7   N2      0.00   0.0  0
 0NK  CONST_17  N3   C5   C2   C4    180.00   0.0  0
 0NK  CONST_18  C8   C4   C2   C5    180.00   0.0  0
 0NK  CONST_19  C1   C2   C5   N1    180.00   0.0  0
 0NK  CONST_20  C4   C2   C5   N1      0.00   0.0  0
 0NK  CONST_21  C7   N3   C5   N1    180.00   0.0  0
 0NK  CONST_22  O2   C6   C3   C1    180.00   0.0  0
 0NK  CONST_23  O1   C3   C1   C2    180.00   0.0  0
 0NK  CONST_24  O3   C8   C4   C2    180.00   0.0  0
 0NK  CONST_25  O3   C8   C6   C3    180.00   0.0  0
 0NK  CONST_26  O1   C3   C1   N2      0.00   0.0  0
 0NK  CONST_27  O2   C6   C8   C4    180.00   0.0  0
 0NK  CONST_28  C8   C6   C3   O1    180.00   0.0  0
 0NK  CONST_29  H3   C7   N2   C1    180.00   0.0  0
 0NK  CONST_30  H2   C4   C2   C1    180.00   0.0  0
 0NK  CONST_31  C12  N1   C5   C2    180.00   0.0  0
 0NK  CONST_32  C12  N1   C5   N3      0.00   0.0  0
 0NK  CONST_33  H1   N1   C5   C2      0.00   0.0  0
 0NK  Var_01    C13  C12  N1   C5    124.15  30.0  3
 0NK  Var_02    H4   C9   O1   C3   -179.13  30.0  3
 0NK  Var_03    H7   C10  O2   C6    178.75  30.0  3
 0NK  Var_04    H10  C11  O3   C8   -178.74  30.0  3
 0NK  Var_05    C15  C13  C12  N1    -61.79  30.0  2
 0NK  Var_06    C16  C14  C12  N1     59.01  30.0  3
 0NK  Var_07    H18  C15  C13  C12  -178.23  30.0  3
 0NK  Var_08    H21  C16  C14  C12   176.58  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
 0NK  plan-1  N1   0.020
 0NK  plan-1  C1   0.020
 0NK  plan-1  C2   0.020
 0NK  plan-1  C3   0.020
 0NK  plan-1  N2   0.020
 0NK  plan-1  C4   0.020
 0NK  plan-1  C5   0.020
 0NK  plan-1  C6   0.020
 0NK  plan-1  C7   0.020
 0NK  plan-1  C8   0.020
 0NK  plan-1  N3   0.020
 0NK  plan-1  O2   0.020
 0NK  plan-1  O3   0.020
 0NK  plan-1  H2   0.020
 0NK  plan-1  H3   0.020
 0NK  plan-1  O1   0.020
 0NK  plan-2  N1   0.020
 0NK  plan-2  C5   0.020
 0NK  plan-2  C12  0.020
 0NK  plan-2  H1   0.020

