# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 18:38:42 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nc(nc(N)c2cc1OC)N3CCNCC3
#
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
 0EC  0EC  6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine  ligand  40  21  .  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_0EC
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
 0EC  C1    C  CR6   0   0.619  -1.6209  -0.2939  -0.2271
 0EC  N2    N  N     0  -0.548  -0.7394   0.6860  -0.2782
 0EC  C3    C  CR66  0   0.263   0.5614   0.3363  -0.1806
 0EC  C4    C  CR66  0  -0.049   0.9829  -0.9950  -0.0400
 0EC  C5    C  CR6   0   0.464  -0.0693  -1.9652  -0.0376
 0EC  N5    N  NH2   0  -0.829   0.1915  -3.2798   0.0858
 0EC  N6    N  N     0  -0.525  -1.3316  -1.6068  -0.1274
 0EC  C7    C  CR16  0  -0.482   1.5435   1.3537  -0.2203
 0EC  C8    C  CR6   0   0.337   2.8771   1.0506  -0.1121
 0EC  O8    O  O2    0  -0.455   3.8726   1.9434  -0.1389
 0EC  C9    C  CR6   0   0.317   3.2971  -0.3060   0.0507
 0EC  O9    O  O2    0  -0.465   4.6278  -0.4774   0.1635
 0EC  C10   C  CR16  0  -0.453   2.3571  -1.2994   0.0835
 0EC  N11   N  NT    0  -0.507  -2.9427   0.0269  -0.2705
 0EC  C12   C  CH2   0  -0.301  -3.9825  -0.9728  -0.4185
 0EC  C13   C  CH2   0  -0.320  -5.1914  -0.6066   0.4346
 0EC  N14   N  NH1   0  -0.580  -5.6846   0.7412   0.2068
 0EC  C15   C  CH2   0  -0.318  -4.6060   1.7064   0.3334
 0EC  C16   C  CH2   0  -0.303  -3.3854   1.3844  -0.5216
 0EC  C8A   C  CH3   0  -0.439   3.5441   3.3105  -0.2951
 0EC  C9A   C  CH3   0  -0.440   5.1114  -1.7940   0.3215
 0EC  H7    H  HCR6  0   0.277   1.2027   2.3738  -0.3374
 0EC  H10   H  HCR6  0   0.274   2.6717  -2.3255   0.2188
 0EC  HN14  H  HNH1  0   0.340  -6.0682   0.7966  -0.7308
 0EC  H12   H  HCH2  0   0.215  -4.2885  -1.0401  -1.4722
 0EC  H12A  H  HCH2  0   0.262  -3.5982  -1.9463  -0.1279
 0EC  H13   H  HCH2  0   0.239  -5.9948  -1.3202   0.2421
 0EC  H13A  H  HCH2  0   0.222  -4.9229  -0.7022   1.4915
 0EC  HN5   H  HNH2  0   0.408   1.1097  -3.6455  -0.0931
 0EC  H15   H  HCH2  0   0.239  -4.9778   2.6983   0.0694
 0EC  HN5A  H  HNH2  0   0.396  -0.5693  -3.9201  -0.0692
 0EC  H15A  H  HCH2  0   0.222  -4.3016   1.7467   1.3841
 0EC  H16   H  HCH2  0   0.260  -2.5762   2.0757  -0.3023
 0EC  H16A  H  HCH2  0   0.217  -3.6409   1.5045  -1.5843
 0EC  H8A   H  HCH3  0   0.232   2.9128   3.6717   0.5206
 0EC  H8AA  H  HCH3  0   0.264   4.4840   3.8564  -0.2820
 0EC  H8AB  H  HCH3  0   0.232   3.0374   3.4995  -1.2449
 0EC  H9A   H  HCH3  0   0.262   6.1944  -1.7218   0.3855
 0EC  H9AA  H  HCH3  0   0.228   4.7351  -2.2609   1.2363
 0EC  H9AB  H  HCH3  0   0.228   4.8502  -2.4302  -0.5290

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
 0EC  N6    C1    aromatic  1.348  0.020  1.348
 0EC  C1    N11   single    1.361  0.020  1.361
 0EC  C1    N2    aromatic  1.319  0.020  1.319
 0EC  C3    N2    aromatic  1.350  0.020  1.350
 0EC  C4    C3    aromatic  1.403  0.020  1.403
 0EC  C3    C7    aromatic  1.415  0.020  1.415
 0EC  C5    C4    aromatic  1.431  0.020  1.431
 0EC  C10   C4    aromatic  1.413  0.020  1.413
 0EC  N5    C5    single    1.346  0.020  1.346
 0EC  C5    N6    aromatic  1.315  0.020  1.315
 0EC  HN5A  N5    single    0.890  0.020  1.040
 0EC  N5    HN5   single    0.890  0.020  1.040
 0EC  C8    C7    aromatic  1.372  0.020  1.372
 0EC  C7    H7    single    0.930  0.020  1.080
 0EC  C9    C8    aromatic  1.429  0.020  1.429
 0EC  C8    O8    single    1.337  0.020  1.337
 0EC  C8A   O8    single    1.415  0.020  1.415
 0EC  C10   C9    aromatic  1.368  0.020  1.368
 0EC  O9    C9    single    1.346  0.020  1.346
 0EC  C9A   O9    single    1.411  0.020  1.411
 0EC  H10   C10   single    0.930  0.020  1.080
 0EC  C16   N11   single    1.450  0.020  1.450
 0EC  N11   C12   single    1.450  0.020  1.450
 0EC  C13   C12   single    1.524  0.020  1.524
 0EC  C12   H12   single    0.970  0.020  1.090
 0EC  C12   H12A  single    0.970  0.020  1.090
 0EC  N14   C13   single    1.453  0.020  1.453
 0EC  H13   C13   single    0.970  0.020  1.090
 0EC  C13   H13A  single    0.970  0.020  1.090
 0EC  C15   N14   single    1.453  0.020  1.453
 0EC  N14   HN14  single    0.890  0.020  1.040
 0EC  H15A  C15   single    0.970  0.020  1.090
 0EC  H15   C15   single    0.970  0.020  1.090
 0EC  C15   C16   single    1.525  0.020  1.525
 0EC  H16   C16   single    0.970  0.020  1.090
 0EC  C16   H16A  single    0.970  0.020  1.090
 0EC  H8A   C8A   single    0.970  0.020  1.090
 0EC  H8AB  C8A   single    0.970  0.020  1.090
 0EC  C8A   H8AA  single    0.970  0.020  1.090
 0EC  H9AB  C9A   single    0.970  0.020  1.090
 0EC  H9AA  C9A   single    0.970  0.020  1.090
 0EC  C9A   H9A   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
 0EC  N11   C1   N6    116.13  3.000
 0EC  N11   C1   N2    118.21  3.000
 0EC  N6    C1   N2    125.66  3.000
 0EC  C3    N2   C1    116.65  3.000
 0EC  C7    C3   C4    118.46  3.000
 0EC  C7    C3   N2    118.71  3.000
 0EC  C4    C3   N2    122.83  3.000
 0EC  C10   C4   C5    124.67  3.000
 0EC  C10   C4   C3    120.34  3.000
 0EC  C5    C4   C3    114.99  3.000
 0EC  N6    C5   N5    117.28  3.000
 0EC  N6    C5   C4    121.38  3.000
 0EC  N5    C5   C4    121.32  3.000
 0EC  HN5A  N5   HN5   115.59  3.000
 0EC  HN5   N5   C5    121.09  3.000
 0EC  HN5A  N5   C5    117.45  3.000
 0EC  C5    N6   C1    118.45  3.000
 0EC  H7    C7   C8    121.54  3.000
 0EC  H7    C7   C3    117.54  3.000
 0EC  C8    C7   C3    120.91  3.000
 0EC  C9    C8   O8    114.65  3.000
 0EC  O8    C8   C7    125.06  3.000
 0EC  C9    C8   C7    120.29  3.000
 0EC  C8A   O8   C8    118.33  3.000
 0EC  C10   C9   O9    125.77  3.000
 0EC  O9    C9   C8    114.88  3.000
 0EC  C10   C9   C8    119.34  3.000
 0EC  C9A   O9   C9    117.82  3.000
 0EC  H10   C10  C9    119.47  3.000
 0EC  H10   C10  C4    119.88  3.000
 0EC  C9    C10  C4    120.64  3.000
 0EC  C16   N11  C12   114.14  3.000
 0EC  C12   N11  C1    122.50  3.000
 0EC  C16   N11  C1    121.52  3.000
 0EC  H12A  C12  H12   107.46  3.000
 0EC  H12A  C12  C13   110.25  3.000
 0EC  H12   C12  C13   109.29  3.000
 0EC  H12A  C12  N11   109.69  3.000
 0EC  H12   C12  N11   109.85  3.000
 0EC  C13   C12  N11   110.24  3.000
 0EC  H13A  C13  H13   107.08  3.000
 0EC  H13A  C13  N14   108.40  3.000
 0EC  H13   C13  N14   109.20  3.000
 0EC  H13A  C13  C12   108.96  3.000
 0EC  H13   C13  C12   109.15  3.000
 0EC  N14   C13  C12   113.84  3.000
 0EC  HN14  N14  C15   108.97  3.000
 0EC  HN14  N14  C13   108.89  3.000
 0EC  C15   N14  C13   110.52  3.000
 0EC  H15A  C15  H15   107.06  3.000
 0EC  H15   C15  C16   109.20  3.000
 0EC  H15A  C15  C16   108.87  3.000
 0EC  C16   C15  N14   113.90  3.000
 0EC  H15   C15  N14   109.25  3.000
 0EC  H15A  C15  N14   108.33  3.000
 0EC  H16A  C16  H16   107.37  3.000
 0EC  H16A  C16  C15   109.45  3.000
 0EC  H16   C16  C15   110.40  3.000
 0EC  H16A  C16  N11   109.92  3.000
 0EC  H16   C16  N11   109.47  3.000
 0EC  C15   C16  N11   110.19  3.000
 0EC  H8AB  C8A  H8AA  108.94  3.000
 0EC  H8AA  C8A  H8A   108.94  3.000
 0EC  H8AB  C8A  H8A   108.89  3.000
 0EC  H8AA  C8A  O8    106.45  3.000
 0EC  H8AB  C8A  O8    111.76  3.000
 0EC  H8A   C8A  O8    111.78  3.000
 0EC  H9AB  C9A  H9AA  108.66  3.000
 0EC  H9AA  C9A  H9A   108.77  3.000
 0EC  H9AB  C9A  H9A   108.80  3.000
 0EC  H9A   C9A  O9    106.61  3.000
 0EC  H9AA  C9A  O9    111.95  3.000
 0EC  H9AB  C9A  O9    111.95  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
 0EC  CONST_01  C4    C5   N6   C1      0.00   0.0  0
 0EC  CONST_02  C4    C3   N2   C1      0.00   0.0  0
 0EC  CONST_03  C7    C3   N2   C1    180.00   0.0  0
 0EC  CONST_04  C5    N6   C1   N2      0.00   0.0  0
 0EC  CONST_05  C5    C4   C3   N2      0.00   0.0  0
 0EC  CONST_06  C10   C4   C3   N2    180.00   0.0  0
 0EC  CONST_07  C8    C7   C3   N2    180.00   0.0  0
 0EC  CONST_08  N6    C1   N2   C3      0.00   0.0  0
 0EC  CONST_09  N6    C5   C4   C3      0.00   0.0  0
 0EC  CONST_10  C9    C10  C4   C3      0.00   0.0  0
 0EC  CONST_11  C9    C8   C7   C3      0.00   0.0  0
 0EC  CONST_12  C8    C7   C3   C4      0.00   0.0  0
 0EC  CONST_13  C8    C9   C10  C4      0.00   0.0  0
 0EC  CONST_14  C7    C3   C4   C5    180.00   0.0  0
 0EC  CONST_15  C9    C10  C4   C5    180.00   0.0  0
 0EC  CONST_16  C10   C4   C5   N6    180.00   0.0  0
 0EC  CONST_17  C10   C4   C3   C7      0.00   0.0  0
 0EC  CONST_18  C10   C9   C8   C7      0.00   0.0  0
 0EC  CONST_19  N11   C1   N2   C3    180.00   0.0  0
 0EC  CONST_20  N11   C1   N6   C5    180.00   0.0  0
 0EC  CONST_21  N5    C5   N6   C1    180.00   0.0  0
 0EC  CONST_22  N5    C5   C4   C3    180.00   0.0  0
 0EC  CONST_23  O8    C8   C7   C3    180.00   0.0  0
 0EC  CONST_24  O9    C9   C10  C4    180.00   0.0  0
 0EC  CONST_25  C10   C4   C5   N5      0.00   0.0  0
 0EC  CONST_26  O9    C9   C8   C7    180.00   0.0  0
 0EC  CONST_27  C10   C9   C8   O8    180.00   0.0  0
 0EC  CONST_28  H7    C7   C3   N2      0.00   0.0  0
 0EC  CONST_29  H10   C10  C4   C3    180.00   0.0  0
 0EC  CONST_30  HN5A  N5   C5   C4    180.00   0.0  0
 0EC  Var_01    C15   C16  N11  C1   -141.83  30.0  1
 0EC  Var_02    C13   C12  N11  C1    141.96  30.0  1
 0EC  Var_03    C16   N11  C1   N2      7.08  30.0  2
 0EC  Var_04    N14   C15  C16  N11   -52.70  30.0  1
 0EC  Var_05    N14   C13  C12  N11    52.70  30.0  1
 0EC  Var_06    C15   N14  C13  C12   -52.44  30.0  1
 0EC  Var_07    C16   C15  N14  C13    52.46  30.0  1
 0EC  Var_08    H8A   C8A  O8   C8     60.68  30.0  3
 0EC  Var_09    H9AB  C9A  O9   C9     60.69  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
 0EC  plan-1  C1    0.020
 0EC  plan-1  N2    0.020
 0EC  plan-1  C3    0.020
 0EC  plan-1  C4    0.020
 0EC  plan-1  C5    0.020
 0EC  plan-1  N5    0.020
 0EC  plan-1  N6    0.020
 0EC  plan-1  C7    0.020
 0EC  plan-1  C8    0.020
 0EC  plan-1  O8    0.020
 0EC  plan-1  C9    0.020
 0EC  plan-1  O9    0.020
 0EC  plan-1  C10   0.020
 0EC  plan-1  N11   0.020
 0EC  plan-1  H7    0.020
 0EC  plan-1  H10   0.020
 0EC  plan-2  C5    0.020
 0EC  plan-2  N5    0.020
 0EC  plan-2  HN5   0.020
 0EC  plan-2  HN5A  0.020

