# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 15:39:56 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2cc3[nH]c(NCCN4CCOCC4)nc3cc2C(=O)N1
#
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
 CKR  CKR  6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  43  24  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CKR
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
 CKR  N2    N  N     0  -0.534  -0.4609  -1.7362   0.5775
 CKR  C3    C  CR56  0   0.173  -1.6326  -1.0520   0.3447
 CKR  C4    C  CR16  0  -0.395  -2.9390  -1.3919   0.6137
 CKR  C5    C  CR66  0  -0.138  -3.9492  -0.4862   0.2648
 CKR  C6    C  CR6   0   0.546  -5.3359  -0.8198   0.5370
 CKR  O1    O  O     0  -0.470  -5.7315  -1.8499   1.0602
 CKR  N7    N  NR16  0  -0.718  -6.2305   0.1520   0.1477
 CKR  C8    C  CR6   0   0.639  -5.8729   1.3301  -0.4509
 CKR  N22   N  NH2   0  -0.834  -6.8821   2.1854  -0.7245
 CKR  N9    N  N     0  -0.526  -4.6465   1.6464  -0.7069
 CKR  C10   C  CR66  0   0.259  -3.6651   0.7555  -0.3524
 CKR  C11   C  CR16  0  -0.409  -2.3329   1.0999  -0.6235
 CKR  C12   C  CR56  0   0.383  -1.3592   0.1947  -0.2706
 CKR  N13   N  NR15  0  -0.747   0.0052   0.2241  -0.3909
 CKR  C1    C  CR5   0   0.677   0.4838  -0.9514   0.1243
 CKR  N14   N  NH1   0  -0.688   1.7970  -1.2515   0.1198
 CKR  C2    C  CH2   0  -0.293   2.8336  -0.2521  -0.0441
 CKR  C7    C  CH2   0  -0.297   4.1848  -0.9481  -0.1441
 CKR  H4    H  HCR6  0   0.255  -3.1896  -2.3338   1.0841
 CKR  HN7   H  HNR6  0   0.421  -7.2081  -0.0348   0.3281
 CKR  HN22  H  HNH2  0   0.406  -7.8194   1.8311  -0.8229
 CKR  HN2A  H  HNH2  0   0.403  -6.6554   2.9597  -1.3262
 CKR  H11   H  HCR6  0   0.262  -2.1017   2.0459  -1.0952
 CKR  HN13  H  HNR5  0   0.423   0.5447   0.9677  -0.8040
 CKR  HN14  H  HNH1  0   0.397   2.0309  -2.0475   0.6941
 CKR  H2    H  HCH2  0   0.243   2.6707   0.3035  -0.9698
 CKR  H2A   H  HCH2  0   0.242   2.8195   0.4708   0.7789
 CKR  H7    H  HCH2  0   0.208   4.3104  -1.6420   0.7050
 CKR  H7A   H  HCH2  0   0.252   4.1855  -1.5593  -1.0495
 CKR  N71   N  NT    0  -0.431   5.2745   0.0011  -0.2247
 CKR  C121  C  CH2   0  -0.306   6.4639  -0.5909  -0.8140
 CKR  C13   C  CH2   0  -0.189   7.5640   0.4472  -0.9226
 CKR  O2    O  O2    0  -0.484   7.8754   1.0081   0.3334
 CKR  C14   C  CH2   0  -0.186   6.7301   1.5841   0.9202
 CKR  C15   C  CH2   0  -0.314   5.6098   0.5732   1.0694
 CKR  H13   H  HCH2  0   0.200   6.8261  -1.4515  -0.2261
 CKR  H14   H  HCH2  0   0.244   6.2288  -0.9594  -1.8153
 CKR  H15   H  HCH2  0   0.238   8.4740  -0.0114  -1.3121
 CKR  H16   H  HCH2  0   0.200   7.2533   1.2325  -1.6263
 CKR  H17   H  HCH2  0   0.237   7.0208   1.9667   1.8995
 CKR  H18   H  HCH2  0   0.201   6.3744   2.4326   0.3180
 CKR  H19   H  HCH2  0   0.244   4.7433   1.0819   1.4956
 CKR  H20   H  HCH2  0   0.202   5.9072  -0.2112   1.7868

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
 CKR  N2    C3    aromatic  1.377  0.020  1.377
 CKR  N2    C1    aromatic  1.309  0.020  1.309
 CKR  C3    C4    aromatic  1.376  0.020  1.376
 CKR  C3    C12   aromatic  1.417  0.020  1.417
 CKR  C4    C5    aromatic  1.401  0.020  1.401
 CKR  C4    H4    single    0.930  0.020  1.080
 CKR  C5    C6    single    1.452  0.020  1.452
 CKR  C5    C10   aromatic  1.415  0.020  1.415
 CKR  C6    O1    double    1.221  0.020  1.221
 CKR  C6    N7    single    1.377  0.020  1.377
 CKR  N7    C8    single    1.369  0.020  1.369
 CKR  N7    HN7   single    0.860  0.020  1.020
 CKR  C8    N22   single    1.351  0.020  1.351
 CKR  C8    N9    double    1.292  0.020  1.292
 CKR  N22   HN22  single    0.890  0.020  1.040
 CKR  N22   HN2A  single    0.890  0.020  1.040
 CKR  N9    C10   single    1.372  0.020  1.372
 CKR  C10   C11   aromatic  1.402  0.020  1.402
 CKR  C11   C12   aromatic  1.375  0.020  1.375
 CKR  C11   H11   single    0.930  0.020  1.080
 CKR  C12   N13   aromatic  1.370  0.020  1.370
 CKR  N13   C1    aromatic  1.370  0.020  1.370
 CKR  N13   HN13  single    0.860  0.020  1.020
 CKR  C1    N14   single    1.347  0.020  1.347
 CKR  N14   C2    single    1.449  0.020  1.449
 CKR  N14   HN14  single    0.890  0.020  1.040
 CKR  C2    C7    single    1.523  0.020  1.523
 CKR  C2    H2    single    0.970  0.020  1.090
 CKR  C2    H2A   single    0.970  0.020  1.090
 CKR  C7    H7    single    0.970  0.020  1.090
 CKR  C7    H7A   single    0.970  0.020  1.090
 CKR  C7    N71   single    1.447  0.020  1.447
 CKR  N71   C121  single    1.453  0.020  1.453
 CKR  N71   C15   single    1.454  0.020  1.454
 CKR  C121  C13   single    1.516  0.020  1.516
 CKR  C13   O2    single    1.410  0.020  1.410
 CKR  O2    C14   single    1.410  0.020  1.410
 CKR  C14   C15   single    1.516  0.020  1.516
 CKR  C121  H13   single    0.970  0.020  1.090
 CKR  C121  H14   single    0.970  0.020  1.090
 CKR  C13   H15   single    0.970  0.020  1.090
 CKR  C13   H16   single    0.970  0.020  1.090
 CKR  C14   H17   single    0.970  0.020  1.090
 CKR  C14   H18   single    0.970  0.020  1.090
 CKR  C15   H19   single    0.970  0.020  1.090
 CKR  C15   H20   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
 CKR  C1    N2    C3    104.93  3.000
 CKR  C12   C3    C4    119.03  3.000
 CKR  C12   C3    N2    110.27  3.000
 CKR  C4    C3    N2    130.69  3.000
 CKR  H4    C4    C5    120.27  3.000
 CKR  H4    C4    C3    121.30  3.000
 CKR  C5    C4    C3    118.43  3.000
 CKR  C10   C5    C6    118.36  3.000
 CKR  C10   C5    C4    122.08  3.000
 CKR  C6    C5    C4    119.56  3.000
 CKR  N7    C6    O1    120.40  3.000
 CKR  N7    C6    C5    113.91  3.000
 CKR  O1    C6    C5    125.69  3.000
 CKR  HN7   N7    C8    119.30  3.000
 CKR  HN7   N7    C6    116.56  3.000
 CKR  C8    N7    C6    124.14  3.000
 CKR  N9    C8    N22   120.93  3.000
 CKR  N9    C8    N7    123.04  3.000
 CKR  N22   C8    N7    115.99  3.000
 CKR  HN2A  N22   HN22  114.96  3.000
 CKR  HN2A  N22   C8    116.10  3.000
 CKR  HN22  N22   C8    119.50  3.000
 CKR  C10   N9    C8    117.95  3.000
 CKR  C11   C10   N9    118.04  3.000
 CKR  C11   C10   C5    119.36  3.000
 CKR  N9    C10   C5    122.60  3.000
 CKR  H11   C11   C12   122.41  3.000
 CKR  H11   C11   C10   120.12  3.000
 CKR  C12   C11   C10   117.47  3.000
 CKR  N13   C12   C11   131.94  3.000
 CKR  N13   C12   C3    104.43  3.000
 CKR  C11   C12   C3    123.63  3.000
 CKR  HN13  N13   C1    126.91  3.000
 CKR  HN13  N13   C12   125.82  3.000
 CKR  C1    N13   C12   107.25  3.000
 CKR  N14   C1    N13   122.04  3.000
 CKR  N14   C1    N2    124.83  3.000
 CKR  N13   C1    N2    113.11  3.000
 CKR  HN14  N14   C2    116.26  3.000
 CKR  HN14  N14   C1    113.57  3.000
 CKR  C2    N14   C1    122.96  3.000
 CKR  H2A   C2    H2    107.42  3.000
 CKR  H2A   C2    C7    111.24  3.000
 CKR  H2    C2    C7    108.01  3.000
 CKR  H2A   C2    N14   111.16  3.000
 CKR  H2    C2    N14   109.88  3.000
 CKR  C7    C2    N14   109.08  3.000
 CKR  N71   C7    H7A   108.68  3.000
 CKR  N71   C7    H7    111.68  3.000
 CKR  H7A   C7    H7    106.60  3.000
 CKR  N71   C7    C2    111.83  3.000
 CKR  H7A   C7    C2    108.10  3.000
 CKR  H7    C7    C2    109.73  3.000
 CKR  C15   N71   C121  109.41  3.000
 CKR  C15   N71   C7    112.46  3.000
 CKR  C121  N71   C7    111.81  3.000
 CKR  H14   C121  H13   107.21  3.000
 CKR  H14   C121  C13   108.74  3.000
 CKR  H13   C121  C13   109.51  3.000
 CKR  H14   C121  N71   109.44  3.000
 CKR  H13   C121  N71   111.74  3.000
 CKR  C13   C121  N71   110.11  3.000
 CKR  H16   C13   H15   107.91  3.000
 CKR  H16   C13   O2    110.38  3.000
 CKR  H15   C13   O2    107.52  3.000
 CKR  H16   C13   C121  109.26  3.000
 CKR  H15   C13   C121  110.05  3.000
 CKR  O2    C13   C121  111.63  3.000
 CKR  C14   O2    C13   110.72  3.000
 CKR  H18   C14   H17   107.89  3.000
 CKR  H18   C14   C15   109.23  3.000
 CKR  H17   C14   C15   110.02  3.000
 CKR  H18   C14   O2    110.49  3.000
 CKR  H17   C14   O2    107.48  3.000
 CKR  C15   C14   O2    111.64  3.000
 CKR  H20   C15   H19   106.94  3.000
 CKR  H20   C15   C14   109.79  3.000
 CKR  H19   C15   C14   108.32  3.000
 CKR  H20   C15   N71   111.16  3.000
 CKR  H19   C15   N71   110.35  3.000
 CKR  C14   C15   N71   110.18  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
 CKR  CONST_01  C5    C4   C3    N2     180.00   0.0  0
 CKR  CONST_02  C11   C12  C3    N2     180.00   0.0  0
 CKR  CONST_03  N13   C12  C3    N2       0.00   0.0  0
 CKR  CONST_04  C12   N13  C1    N2       0.00   0.0  0
 CKR  CONST_05  N13   C1   N2    C3       0.00   0.0  0
 CKR  CONST_06  C10   C5   C4    C3       0.00   0.0  0
 CKR  CONST_07  C10   C11  C12   C3       0.00   0.0  0
 CKR  CONST_08  C1    N13  C12   C3       0.00   0.0  0
 CKR  CONST_09  C1    N2   C3    C4     180.00   0.0  0
 CKR  CONST_10  C11   C12  C3    C4       0.00   0.0  0
 CKR  CONST_11  N13   C12  C3    C4     180.00   0.0  0
 CKR  CONST_12  C11   C10  C5    C4       0.00   0.0  0
 CKR  CONST_13  C12   C3   C4    C5       0.00   0.0  0
 CKR  CONST_14  C12   C11  C10   C5       0.00   0.0  0
 CKR  CONST_15  N13   C12  C11   C10    180.00   0.0  0
 CKR  CONST_16  C1    N13  C12   C11    180.00   0.0  0
 CKR  CONST_17  C1    N2   C3    C12      0.00   0.0  0
 CKR  CONST_18  C8    N7   C6    C5       0.00   0.0  0
 CKR  CONST_19  N9    C8   N7    C6       0.00   0.0  0
 CKR  CONST_20  C10   N9   C8    N7       0.00   0.0  0
 CKR  CONST_21  N14   C1   N2    C3     180.00   0.0  0
 CKR  CONST_22  N14   C1   N13   C12    180.00   0.0  0
 CKR  CONST_23  N22   C8   N7    C6     180.00   0.0  0
 CKR  CONST_24  C8    N7   C6    O1     180.00   0.0  0
 CKR  CONST_25  C10   N9   C8    N22    180.00   0.0  0
 CKR  CONST_26  H4    C4   C3    N2       0.00   0.0  0
 CKR  CONST_27  HN13  N13  C1    N2     180.00   0.0  0
 CKR  CONST_28  H11   C11  C12   C3     180.00   0.0  0
 CKR  CONST_29  HN7   N7   C6    C5     180.00   0.0  0
 CKR  CONST_32  HN14  N14  C1    N2       0.00   0.0  0
 CKR  CONST_34  HN2A  N22  C8    N7     180.00   0.0  0
 CKR  Var_01    O2    C13  C121  N71     57.49  30.0  1
 CKR  Var_02    O2    C14  C15   N71    -57.32  30.0  1
 CKR  Var_03    C14   C15  N71   C121    56.57  30.0  1
 CKR  Var_04    C15   N71  C121  C13    -56.63  30.0  1
 CKR  Var_05    C15   C14  O2    C13     57.19  30.0  1
 CKR  Var_06    C121  N71  C7    C2    -158.26  30.0  3
 CKR  Var_07    C7    C2   N14   C1    -174.25  30.0  3
 CKR  Var_08    N71   C7   C2    N14   -176.36  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
 CKR  plan-1  N2    0.020
 CKR  plan-1  C3    0.020
 CKR  plan-1  C4    0.020
 CKR  plan-1  C5    0.020
 CKR  plan-1  C6    0.020
 CKR  plan-1  O1    0.020
 CKR  plan-1  N7    0.020
 CKR  plan-1  C8    0.020
 CKR  plan-1  N22   0.020
 CKR  plan-1  N9    0.020
 CKR  plan-1  C10   0.020
 CKR  plan-1  C11   0.020
 CKR  plan-1  C12   0.020
 CKR  plan-1  N13   0.020
 CKR  plan-1  C1    0.020
 CKR  plan-1  N14   0.020
 CKR  plan-1  H4    0.020
 CKR  plan-1  HN7   0.020
 CKR  plan-1  HN22  0.020
 CKR  plan-1  HN2A  0.020
 CKR  plan-1  H11   0.020
 CKR  plan-1  HN13  0.020
 CKR  plan-2  C1    0.020
 CKR  plan-2  N14   0.020
 CKR  plan-2  C2    0.020
 CKR  plan-2  HN14  0.020

