# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 01:17:39 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1nc(nc2ccccc12)N3CCCC3
#
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
 III  III  ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine  ligand  36  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_III
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
 III  C1   C  CH3   0  -0.560   2.6920   2.4726  -0.9682
 III  N2   N  NT    0  -0.466   1.4856   2.1950  -0.2088
 III  C3   C  CH3   0  -0.526   0.6704   3.3632   0.0564
 III  C4   C  CR6   0   0.519   0.9219   0.9675  -0.1291
 III  N5   N  N     0  -0.517  -0.3871   0.9190  -0.0254
 III  C6   C  CR6   0   0.599  -0.9980  -0.2836  -0.0266
 III  N7   N  N     0  -0.541  -0.4114  -1.4577  -0.1745
 III  C8   C  CR66  0   0.247   0.9385  -1.4451  -0.1955
 III  C9   C  CR16  0  -0.327   1.6260  -2.6797  -0.2482
 III  C10  C  CR16  0  -0.246   2.9922  -2.7277  -0.1474
 III  C11  C  CR16  0  -0.279   3.7372  -1.5497   0.0247
 III  C12  C  CR16  0  -0.292   3.0956  -0.3353   0.0380
 III  C13  C  CR66  0  -0.068   1.6994  -0.2524  -0.1228
 III  N14  N  NR5   0  -0.506  -2.3363  -0.2561   0.1010
 III  C15  C  CH2   0  -0.253  -3.1635  -1.4471   0.0221
 III  C16  C  CH2   0  -0.481  -4.5749  -0.8822  -0.1057
 III  C17  C  CH2   0  -0.482  -4.4937   0.4379   0.6546
 III  C18  C  CH2   0  -0.249  -3.1056   0.9621   0.3001
 III  H1   H  HCH3  0   0.247   3.5392   2.7284  -0.3286
 III  H2   H  HCH3  0   0.260   2.9686   1.6330  -1.6001
 III  H3   H  HCH3  0   0.262   2.5034   3.3210  -1.6275
 III  H4   H  HCH3  0   0.231   0.1083   3.6844  -0.8255
 III  H5   H  HCH3  0   0.254  -0.0354   3.1699   0.8586
 III  H6   H  HCH3  0   0.244   1.3263   4.1790   0.3585
 III  H7   H  HCR6  0   0.248   1.0418  -3.5865  -0.3421
 III  H8   H  HCR6  0   0.257   3.4998  -3.6838  -0.1766
 III  H9   H  HCR6  0   0.254   4.8102  -1.5984   0.1512
 III  H10  H  HCR6  0   0.275   3.6830   0.5566   0.1997
 III  H11  H  HCH2  0   0.238  -2.8820  -2.0702  -0.8276
 III  H12  H  HCH2  0   0.225  -3.0588  -2.0615   0.9227
 III  H13  H  HCH2  0   0.235  -4.8100  -0.6975  -1.1564
 III  H14  H  HCH2  0   0.247  -5.3281  -1.5631   0.2892
 III  H15  H  HCH2  0   0.247  -5.2800   1.1422   0.3849
 III  H16  H  HCH2  0   0.235  -4.5639   0.2590   1.7302
 III  H17  H  HCH2  0   0.241  -2.6753   1.5810   1.0875
 III  H18  H  HCH2  0   0.224  -3.1282   1.5672  -0.6121

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
 III  C17  C18  single    1.526  0.020  1.526
 III  C17  C16  single    1.526  0.020  1.526
 III  C18  N14  single    1.455  0.020  1.455
 III  C16  C15  single    1.526  0.020  1.526
 III  N14  C15  single    1.452  0.020  1.452
 III  N14  C6   single    1.345  0.020  1.345
 III  C6   N5   aromatic  1.349  0.020  1.349
 III  C6   N7   aromatic  1.321  0.020  1.321
 III  N5   C4   aromatic  1.314  0.020  1.314
 III  N7   C8   aromatic  1.350  0.020  1.350
 III  C1   N2   single    1.452  0.020  1.452
 III  C4   N2   single    1.353  0.020  1.353
 III  C4   C13  aromatic  1.447  0.020  1.447
 III  C8   C13  aromatic  1.417  0.020  1.417
 III  C8   C9   aromatic  1.414  0.020  1.414
 III  N2   C3   single    1.449  0.020  1.449
 III  C13  C12  aromatic  1.408  0.020  1.408
 III  C9   C10  aromatic  1.371  0.020  1.371
 III  C12  C11  aromatic  1.374  0.020  1.374
 III  C10  C11  aromatic  1.404  0.020  1.404
 III  C1   H1   single    0.970  0.020  1.090
 III  C1   H2   single    0.970  0.020  1.090
 III  C1   H3   single    0.970  0.020  1.090
 III  C3   H4   single    0.970  0.020  1.090
 III  C3   H5   single    0.970  0.020  1.090
 III  C3   H6   single    0.970  0.020  1.090
 III  C9   H7   single    0.930  0.020  1.080
 III  C10  H8   single    0.930  0.020  1.080
 III  C11  H9   single    0.930  0.020  1.080
 III  C12  H10  single    0.930  0.020  1.080
 III  C15  H11  single    0.970  0.020  1.090
 III  C15  H12  single    0.970  0.020  1.090
 III  C16  H13  single    0.970  0.020  1.090
 III  C16  H14  single    0.970  0.020  1.090
 III  C17  H15  single    0.970  0.020  1.090
 III  C17  H16  single    0.970  0.020  1.090
 III  C18  H17  single    0.970  0.020  1.090
 III  C18  H18  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
 III  H3   C1   H2   107.07  3.000
 III  H3   C1   H1   107.82  3.000
 III  H2   C1   H1   108.92  3.000
 III  H3   C1   N2   108.73  3.000
 III  H2   C1   N2   111.58  3.000
 III  H1   C1   N2   112.52  3.000
 III  C4   N2   C3   119.09  3.000
 III  C3   N2   C1   114.14  3.000
 III  C4   N2   C1   123.39  3.000
 III  H6   C3   H5   108.64  3.000
 III  H6   C3   H4   108.24  3.000
 III  H5   C3   H4   108.29  3.000
 III  H6   C3   N2   108.41  3.000
 III  H5   C3   N2   110.94  3.000
 III  H4   C3   N2   112.23  3.000
 III  C13  C4   N5   120.26  3.000
 III  C13  C4   N2   122.77  3.000
 III  N5   C4   N2   116.95  3.000
 III  C6   N5   C4   118.95  3.000
 III  N14  C6   N7   118.09  3.000
 III  N7   C6   N5   126.26  3.000
 III  N14  C6   N5   115.62  3.000
 III  C8   N7   C6   115.95  3.000
 III  C13  C8   C9   118.41  3.000
 III  C9   C8   N7   118.59  3.000
 III  C13  C8   N7   122.97  3.000
 III  H7   C9   C10  120.98  3.000
 III  H7   C9   C8   118.17  3.000
 III  C10  C9   C8   120.83  3.000
 III  H8   C10  C11  119.69  3.000
 III  H8   C10  C9   119.74  3.000
 III  C11  C10  C9   120.55  3.000
 III  H9   C11  C12  120.14  3.000
 III  H9   C11  C10  120.19  3.000
 III  C12  C11  C10  119.67  3.000
 III  H10  C12  C13  120.51  3.000
 III  H10  C12  C11  118.52  3.000
 III  C13  C12  C11  120.94  3.000
 III  C12  C13  C8   119.27  3.000
 III  C12  C13  C4   125.67  3.000
 III  C8   C13  C4   114.90  3.000
 III  C18  N14  C15  113.15  3.000
 III  C15  N14  C6   123.02  3.000
 III  C18  N14  C6   123.82  3.000
 III  H12  C15  H11  107.19  3.000
 III  H12  C15  C16  111.41  3.000
 III  H11  C15  C16  112.65  3.000
 III  H12  C15  N14  111.16  3.000
 III  H11  C15  N14  111.34  3.000
 III  C16  C15  N14  103.17  3.000
 III  H14  C16  H13  107.79  3.000
 III  H14  C16  C17  113.39  3.000
 III  H13  C16  C17  110.16  3.000
 III  H14  C16  C15  112.20  3.000
 III  H13  C16  C15  110.02  3.000
 III  C17  C16  C15  103.26  3.000
 III  H16  C17  H15  107.65  3.000
 III  H16  C17  C18  110.09  3.000
 III  H15  C17  C18  112.14  3.000
 III  H16  C17  C16  110.22  3.000
 III  H15  C17  C16  113.43  3.000
 III  C18  C17  C16  103.29  3.000
 III  H18  C18  H17  107.23  3.000
 III  H18  C18  C17  111.39  3.000
 III  H17  C18  C17  112.73  3.000
 III  H18  C18  N14  111.08  3.000
 III  H17  C18  N14  111.45  3.000
 III  C17  C18  N14  103.02  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
 III  CONST_01  N7   C6   N5   C4      0.00   0.0  0
 III  CONST_02  N7   C8   C13  C4      0.00   0.0  0
 III  CONST_03  C9   C8   C13  C4    180.00   0.0  0
 III  CONST_04  C11  C12  C13  C4    180.00   0.0  0
 III  CONST_05  C8   N7   C6   N5      0.00   0.0  0
 III  CONST_06  C8   C13  C4   N5      0.00   0.0  0
 III  CONST_07  C12  C13  C4   N5    180.00   0.0  0
 III  CONST_08  C13  C4   N5   C6      0.00   0.0  0
 III  CONST_09  C13  C8   N7   C6      0.00   0.0  0
 III  CONST_10  C9   C8   N7   C6    180.00   0.0  0
 III  CONST_11  C12  C13  C8   N7    180.00   0.0  0
 III  CONST_12  C10  C9   C8   N7    180.00   0.0  0
 III  CONST_13  C11  C12  C13  C8      0.00   0.0  0
 III  CONST_14  C11  C10  C9   C8      0.00   0.0  0
 III  CONST_15  C12  C13  C8   C9      0.00   0.0  0
 III  CONST_16  C12  C11  C10  C9      0.00   0.0  0
 III  CONST_17  C13  C8   C9   C10     0.00   0.0  0
 III  CONST_18  C13  C12  C11  C10     0.00   0.0  0
 III  CONST_19  N14  C6   N5   C4    180.00   0.0  0
 III  CONST_20  N14  C6   N7   C8    180.00   0.0  0
 III  CONST_21  C6   N5   C4   N2    180.00   0.0  0
 III  CONST_22  C8   C13  C4   N2    180.00   0.0  0
 III  CONST_23  C12  C13  C4   N2      0.00   0.0  0
 III  CONST_24  H10  C12  C13  C4      0.00   0.0  0
 III  CONST_25  H7   C9   C8   N7      0.00   0.0  0
 III  CONST_26  H8   C10  C9   C8    180.00   0.0  0
 III  CONST_27  H9   C11  C10  C9    180.00   0.0  0
 III  CONST_30  N5   C4   N2   C3      0.00   0.0  0
 III  CONST_31  C13  C4   N2   C3    180.00   0.0  0
 III  Var_01    C18  N14  C6   N5     -3.16  30.0  2
 III  Var_02    C17  C18  N14  C6   -169.25  30.0  1
 III  Var_03    C16  C15  N14  C6   -167.24  30.0  1
 III  Var_04    C16  C17  C18  N14   -30.54  30.0  1
 III  Var_05    C17  C16  C15  N14   -30.17  30.0  1
 III  Var_06    C18  C17  C16  C15    37.86  30.0  1
 III  Var_07    H1   C1   N2   C4   -112.13  30.0  3
 III  Var_08    H4   C3   N2   C4    -84.03  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
 III  plan-1  N2   0.020
 III  plan-1  C4   0.020
 III  plan-1  N5   0.020
 III  plan-1  C6   0.020
 III  plan-1  N7   0.020
 III  plan-1  C8   0.020
 III  plan-1  C9   0.020
 III  plan-1  C10  0.020
 III  plan-1  C11  0.020
 III  plan-1  C12  0.020
 III  plan-1  C13  0.020
 III  plan-1  N14  0.020
 III  plan-1  H7   0.020
 III  plan-1  H8   0.020
 III  plan-1  H9   0.020
 III  plan-1  H10  0.020
 III  plan-2  C1   0.020
 III  plan-2  N2   0.020
 III  plan-2  C3   0.020
 III  plan-2  C4   0.020

