# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 15:07:52 2022
#   Inital geometry file: a 95 line input string
#   Ligand name: ~{N}-cyclohexyl-2-cyclopropyl-quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCC(CC1)Nc2nc(nc3ccccc23)C4CC4
#
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
 SEQ  SEQ  "~{N}-cyclohexyl-2-cyclopropyl-quinazolin-4-amine"
  ligand  41  20  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SEQ
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
 SEQ  C10  C  CR16  0  -0.246  28.9844  18.1326  -29.3988
 SEQ  C15  C  CH2   0  -0.451  28.6734  17.5423  -22.2421
 SEQ  C17  C  CH2   0  -0.451  27.6347  18.7417  -20.2491
 SEQ  C01  C  CH2   0  -0.470  32.4726  20.0498  -23.4142
 SEQ  C02  C  CH2   0  -0.468  31.8064  21.3621  -23.6181
 SEQ  C03  C  CH1   0  -0.364  32.0612  20.4662  -24.8034
 SEQ  C04  C  CR6   0   0.401  30.9338  19.7833  -25.4720
 SEQ  N05  N  N     0  -0.496  31.0228  19.6082  -26.7653
 SEQ  C06  C  CR66  0   0.232  29.9780  18.9757  -27.3644
 SEQ  C07  C  CR66  0  -0.020  28.8518  18.5277  -26.6440
 SEQ  C08  C  CR16  0  -0.306  27.8003  17.8861  -27.3208
 SEQ  C09  C  CR16  0  -0.259  27.8632  17.6904  -28.6788
 SEQ  C11  C  CR16  0  -0.317  30.0209  18.7621  -28.7574
 SEQ  C12  C  CR6   0   0.532  28.8866  18.7829  -25.2231
 SEQ  N13  N  NH1   0  -0.680  27.8764  18.4223  -24.4252
 SEQ  C14  C  CH1   0  -0.054  27.8799  18.6126  -22.9877
 SEQ  C16  C  CH2   0  -0.434  28.8466  17.9533  -20.7730
 SEQ  C18  C  CH2   0  -0.447  26.3613  18.3203  -20.9740
 SEQ  C19  C  CH2   0  -0.445  26.4362  18.6581  -22.4700
 SEQ  N20  N  N     0  -0.513  29.9202  19.3957  -24.6817
 SEQ  H1   H  HCR6  0   0.262  29.0289  17.9757  -30.4688
 SEQ  H3   H  HCH2  0   0.242  29.6475  17.3918  -22.7104
 SEQ  H4   H  HCH2  0   0.220  27.7907  19.8146  -20.3959
 SEQ  H5   H  HCH2  0   0.233  27.5281  18.5969  -19.1726
 SEQ  H6   H  HCH2  0   0.253  31.9009  19.2591  -22.9463
 SEQ  H7   H  HCH2  0   0.257  33.5332  20.0327  -23.2001
 SEQ  H8   H  HCH2  0   0.257  32.4026  22.2625  -23.5484
 SEQ  H9   H  HCH2  0   0.252  30.7813  21.4692  -23.2886
 SEQ  H10  H  HCH1  0   0.263  32.8546  20.7642  -25.4773
 SEQ  H11  H  HCR6  0   0.255  26.9244  17.5344  -26.7903
 SEQ  H12  H  HCR6  0   0.262  27.0498  17.1965  -29.1928
 SEQ  H13  H  HCR6  0   0.255  30.8887  19.1076  -29.3046
 SEQ  H14  H  HNH1  0   0.405  27.1222  17.8778  -24.8092
 SEQ  H15  H  HCH1  0   0.247  28.3550  19.5777  -22.7969
 SEQ  H16  H  HCH2  0   0.226  29.0010  17.0588  -20.1665
 SEQ  H17  H  HCH2  0   0.225  29.7501  18.5581  -20.6665
 SEQ  H18  H  HCH2  0   0.235  25.4866  18.7993  -20.5310
 SEQ  H19  H  HCH2  0   0.222  26.2184  17.2441  -20.8437
 SEQ  H20  H  HCH2  0   0.237  26.0202  19.6497  -22.6610
 SEQ  H21  H  HCH2  0   0.228  25.8183  17.9488  -23.0296
 SEQ  H2   H  HCH2  0   0.221  28.1393  16.5900  -22.3153

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
 SEQ  C10  C11  aromatic  1.372  0.020  1.372
 SEQ  C10  C09  aromatic  1.404  0.020  1.404
 SEQ  C11  C06  aromatic  1.410  0.020  1.410
 SEQ  C09  C08  aromatic  1.373  0.020  1.373
 SEQ  C06  N05  aromatic  1.360  0.020  1.360
 SEQ  C06  C07  aromatic  1.410  0.020  1.410
 SEQ  C08  C07  aromatic  1.405  0.020  1.405
 SEQ  N05  C04  aromatic  1.308  0.020  1.308
 SEQ  C07  C12  aromatic  1.444  0.020  1.444
 SEQ  C04  N20  aromatic  1.342  0.020  1.342
 SEQ  C04  C03  single    1.478  0.020  1.478
 SEQ  C12  N20  aromatic  1.318  0.020  1.318
 SEQ  C12  N13  single    1.337  0.020  1.337
 SEQ  C03  C02  single    1.507  0.020  1.507
 SEQ  C03  C01  single    1.508  0.020  1.508
 SEQ  N13  C14  single    1.450  0.020  1.450
 SEQ  C02  C01  single    1.486  0.020  1.486
 SEQ  C14  C19  single    1.534  0.020  1.534
 SEQ  C14  C15  single    1.527  0.020  1.527
 SEQ  C19  C18  single    1.535  0.020  1.535
 SEQ  C15  C16  single    1.535  0.020  1.535
 SEQ  C18  C17  single    1.525  0.020  1.525
 SEQ  C16  C17  single    1.538  0.020  1.538
 SEQ  C10  H1   single    0.930  0.020  1.080
 SEQ  C15  H2   single    0.970  0.020  1.090
 SEQ  C15  H3   single    0.970  0.020  1.090
 SEQ  C17  H4   single    0.970  0.020  1.090
 SEQ  C17  H5   single    0.970  0.020  1.090
 SEQ  C01  H6   single    0.970  0.020  1.090
 SEQ  C01  H7   single    0.970  0.020  1.090
 SEQ  C02  H8   single    0.970  0.020  1.090
 SEQ  C02  H9   single    0.970  0.020  1.090
 SEQ  C03  H10  single    0.970  0.020  1.090
 SEQ  C08  H11  single    0.930  0.020  1.080
 SEQ  C09  H12  single    0.930  0.020  1.080
 SEQ  C11  H13  single    0.930  0.020  1.080
 SEQ  N13  H14  single    0.860  0.020  1.020
 SEQ  C14  H15  single    0.970  0.020  1.090
 SEQ  C16  H16  single    0.970  0.020  1.090
 SEQ  C16  H17  single    0.970  0.020  1.090
 SEQ  C18  H18  single    0.970  0.020  1.090
 SEQ  C18  H19  single    0.970  0.020  1.090
 SEQ  C19  H20  single    0.970  0.020  1.090
 SEQ  C19  H21  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
 SEQ  H1   C10  C11  119.84  3.000
 SEQ  H1   C10  C09  119.62  3.000
 SEQ  C11  C10  C09  120.54  3.000
 SEQ  H3   C15  H2   106.68  3.000
 SEQ  H3   C15  C16  110.30  3.000
 SEQ  H2   C15  C16  110.61  3.000
 SEQ  H3   C15  C14  110.55  3.000
 SEQ  H2   C15  C14  108.88  3.000
 SEQ  C16  C15  C14  109.77  3.000
 SEQ  H5   C17  H4   106.04  3.000
 SEQ  H5   C17  C18  110.53  3.000
 SEQ  H4   C17  C18  109.05  3.000
 SEQ  H5   C17  C16  110.18  3.000
 SEQ  H4   C17  C16  110.17  3.000
 SEQ  C18  C17  C16  110.76  3.000
 SEQ  H7   C01  H6   114.88  3.000
 SEQ  H7   C01  C03  117.01  3.000
 SEQ  H6   C01  C03  117.13  3.000
 SEQ  H7   C01  C02  118.72  3.000
 SEQ  H6   C01  C02  117.90  3.000
 SEQ  C03  C01  C02   60.47  3.000
 SEQ  H9   C02  H8   114.83  3.000
 SEQ  H9   C02  C03  117.28  3.000
 SEQ  H8   C02  C03  116.88  3.000
 SEQ  H9   C02  C01  118.06  3.000
 SEQ  H8   C02  C01  118.62  3.000
 SEQ  C03  C02  C01   60.48  3.000
 SEQ  H10  C03  C04  113.87  3.000
 SEQ  H10  C03  C02  116.72  3.000
 SEQ  C04  C03  C02  120.09  3.000
 SEQ  H10  C03  C01  116.72  3.000
 SEQ  C02  C03  C01   59.05  3.000
 SEQ  C04  C03  C01  119.83  3.000
 SEQ  N20  C04  N05  126.49  3.000
 SEQ  N20  C04  C03  116.30  3.000
 SEQ  N05  C04  C03  117.21  3.000
 SEQ  C06  N05  C04  116.45  3.000
 SEQ  C11  C06  C07  118.75  3.000
 SEQ  C07  C06  N05  122.42  3.000
 SEQ  C11  C06  N05  118.83  3.000
 SEQ  C12  C07  C08  124.93  3.000
 SEQ  C12  C07  C06  115.30  3.000
 SEQ  C08  C07  C06  119.78  3.000
 SEQ  H11  C08  C09  118.37  3.000
 SEQ  H11  C08  C07  121.17  3.000
 SEQ  C09  C08  C07  120.46  3.000
 SEQ  H12  C09  C08  120.03  3.000
 SEQ  H12  C09  C10  120.05  3.000
 SEQ  C08  C09  C10  119.92  3.000
 SEQ  H13  C11  C06  118.39  3.000
 SEQ  H13  C11  C10  121.05  3.000
 SEQ  C06  C11  C10  120.56  3.000
 SEQ  N20  C12  N13  118.22  3.000
 SEQ  N13  C12  C07  121.42  3.000
 SEQ  N20  C12  C07  120.35  3.000
 SEQ  H14  N13  C14  116.81  3.000
 SEQ  H14  N13  C12  118.98  3.000
 SEQ  C14  N13  C12  123.67  3.000
 SEQ  H15  C14  C19  108.90  3.000
 SEQ  H15  C14  N13  106.86  3.000
 SEQ  C19  C14  N13  109.64  3.000
 SEQ  H15  C14  C15  107.94  3.000
 SEQ  C19  C14  C15  110.18  3.000
 SEQ  N13  C14  C15  113.17  3.000
 SEQ  H17  C16  H16  106.41  3.000
 SEQ  H17  C16  C17  109.56  3.000
 SEQ  H16  C16  C17  110.02  3.000
 SEQ  H17  C16  C15  109.56  3.000
 SEQ  H16  C16  C15  109.16  3.000
 SEQ  C17  C16  C15  111.99  3.000
 SEQ  H19  C18  H18  106.19  3.000
 SEQ  H19  C18  C19  109.82  3.000
 SEQ  H18  C18  C19  109.76  3.000
 SEQ  H19  C18  C17  108.93  3.000
 SEQ  H18  C18  C17  110.80  3.000
 SEQ  C19  C18  C17  111.20  3.000
 SEQ  H21  C19  H20  106.49  3.000
 SEQ  H21  C19  C18  109.15  3.000
 SEQ  H20  C19  C18  110.58  3.000
 SEQ  H21  C19  C14  109.84  3.000
 SEQ  H20  C19  C14  109.04  3.000
 SEQ  C18  C19  C14  111.60  3.000
 SEQ  C12  N20  C04  118.98  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
 SEQ  CONST_01  N05  C06  C11  C10   180.00   0.0  0
 SEQ  CONST_02  C07  C06  C11  C10     0.00   0.0  0
 SEQ  CONST_03  C07  C08  C09  C10     0.00   0.0  0
 SEQ  CONST_04  C11  C06  N05  C04   180.00   0.0  0
 SEQ  CONST_05  C07  C06  N05  C04     0.00   0.0  0
 SEQ  CONST_06  C07  C12  N20  C04     0.00   0.0  0
 SEQ  CONST_07  C08  C07  C06  N05   180.00   0.0  0
 SEQ  CONST_08  C12  C07  C06  N05     0.00   0.0  0
 SEQ  CONST_09  C12  N20  C04  N05     0.00   0.0  0
 SEQ  CONST_10  C09  C10  C11  C06     0.00   0.0  0
 SEQ  CONST_11  N20  C04  N05  C06     0.00   0.0  0
 SEQ  CONST_12  C09  C08  C07  C06     0.00   0.0  0
 SEQ  CONST_13  N20  C12  C07  C06     0.00   0.0  0
 SEQ  CONST_14  C11  C10  C09  C08     0.00   0.0  0
 SEQ  CONST_15  C11  C06  C07  C08     0.00   0.0  0
 SEQ  CONST_16  N20  C12  C07  C08   180.00   0.0  0
 SEQ  CONST_17  C12  C07  C08  C09   180.00   0.0  0
 SEQ  CONST_18  C12  C07  C06  C11   180.00   0.0  0
 SEQ  CONST_19  C06  N05  C04  C03   180.00   0.0  0
 SEQ  CONST_20  C12  N20  C04  C03   180.00   0.0  0
 SEQ  CONST_21  N13  C12  N20  C04   180.00   0.0  0
 SEQ  CONST_22  N13  C12  C07  C06   180.00   0.0  0
 SEQ  CONST_23  N13  C12  C07  C08     0.00   0.0  0
 SEQ  CONST_24  C14  N13  C12  C07   180.00   0.0  0
 SEQ  CONST_25  N20  C12  N13  C14     0.00   0.0  0
 SEQ  CONST_26  H11  C08  C09  C10   180.00   0.0  0
 SEQ  CONST_27  H13  C11  C06  N05     0.00   0.0  0
 SEQ  CONST_28  H1   C10  C11  C06   180.00   0.0  0
 SEQ  CONST_29  H11  C08  C07  C06   180.00   0.0  0
 SEQ  CONST_30  H13  C11  C06  C07   180.00   0.0  0
 SEQ  CONST_31  H12  C09  C08  C07   180.00   0.0  0
 SEQ  CONST_32  H1   C10  C09  C08   180.00   0.0  0
 SEQ  CONST_33  H13  C11  C10  C09   180.00   0.0  0
 SEQ  CONST_34  H12  C09  C10  C11   180.00   0.0  0
 SEQ  CONST_35  H11  C08  C07  C12     0.00   0.0  0
 SEQ  CONST_36  H14  N13  C12  C07     0.00   0.0  0
 SEQ  CONST_37  H14  N13  C12  N20   180.00   0.0  0
 SEQ  Var_01    C18  C17  C16  C15    29.34  30.0  1
 SEQ  Var_02    C14  C19  C18  C17    30.04  30.0  1
 SEQ  Var_03    C14  C15  C16  C17    33.31  30.0  1
 SEQ  Var_04    N05  C04  C03  C01  -144.50  30.0  1
 SEQ  Var_05    N20  C04  C03  C01    35.06  30.0  1
 SEQ  Var_06    C04  C03  C02  C01   108.84  30.0  1
 SEQ  Var_07    N05  C04  C03  C02   146.17  30.0  1
 SEQ  Var_08    N20  C04  C03  C02   -34.27  30.0  1
 SEQ  Var_09    C19  C18  C17  C16   -63.73  30.0  1
 SEQ  Var_10    H4   C17  C16  C15   -91.39  30.0  1
 SEQ  Var_11    H5   C17  C16  C15   151.95  30.0  1
 SEQ  Var_12    H20  C19  C18  C17   -91.52  30.0  1
 SEQ  Var_13    H21  C19  C18  C17   151.64  30.0  1
 SEQ  Var_14    H2   C15  C16  C17   -86.86  30.0  1
 SEQ  Var_15    H3   C15  C16  C17   155.36  30.0  1
 SEQ  Var_16    H8   C02  C03  C01   109.28  30.0  1
 SEQ  Var_17    H9   C02  C03  C01  -108.43  30.0  1
 SEQ  Var_18    H10  C03  C02  C01  -106.56  30.0  1
 SEQ  Var_19    H6   C01  C03  C02   108.30  30.0  1
 SEQ  Var_20    H7   C01  C03  C02  -109.34  30.0  1
 SEQ  Var_21    H8   C02  C03  C04  -141.88  30.0  1
 SEQ  Var_22    H9   C02  C03  C04     0.41  30.0  1
 SEQ  Var_23    H6   C01  C03  C04    -0.97  30.0  1
 SEQ  Var_24    H7   C01  C03  C04   141.39  30.0  1
 SEQ  Var_25    H10  C03  C04  N05     0.62  30.0  2
 SEQ  Var_26    H18  C18  C19  C14   153.01  30.0  1
 SEQ  Var_27    H19  C18  C19  C14   -90.60  30.0  1
 SEQ  Var_28    H16  C16  C15  C14   155.39  30.0  1
 SEQ  Var_29    H17  C16  C15  C14   -88.46  30.0  1
 SEQ  Var_30    H18  C18  C17  C16   173.90  30.0  1
 SEQ  Var_31    H19  C18  C17  C16    57.43  30.0  1
 SEQ  Var_32    H16  C16  C17  C18   -92.24  30.0  1
 SEQ  Var_33    H17  C16  C17  C18   151.11  30.0  1
 SEQ  Var_34    H4   C17  C18  C19    57.66  30.0  1
 SEQ  Var_35    H5   C17  C18  C19   173.86  30.0  1
 SEQ  Var_36    H10  C03  C04  N20  -179.82  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 SEQ  chir_02  C14  N13  C19  C15  negativ
 SEQ  chir_03  C03  C04  C02  C01  both

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
 SEQ  plan-1  C12  0.020
 SEQ  plan-1  N13  0.020
 SEQ  plan-1  C14  0.020
 SEQ  plan-1  H14  0.020
 SEQ  plan-2  C10  0.020
 SEQ  plan-2  C03  0.020
 SEQ  plan-2  C04  0.020
 SEQ  plan-2  N05  0.020
 SEQ  plan-2  C06  0.020
 SEQ  plan-2  C07  0.020
 SEQ  plan-2  C08  0.020
 SEQ  plan-2  C09  0.020
 SEQ  plan-2  C11  0.020
 SEQ  plan-2  C12  0.020
 SEQ  plan-2  N13  0.020
 SEQ  plan-2  N20  0.020
 SEQ  plan-2  H1   0.020
 SEQ  plan-2  H11  0.020
 SEQ  plan-2  H12  0.020
 SEQ  plan-2  H13  0.020

