# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 09:55:47 2021
#   Inital geometry file: a 89 line input string
#   Ligand name: (8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1[nH]c2cc3N=C(N)N[C@H](C#CC)c3cc2n1
#
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
 K75  K75  (8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine  ligand  33  19  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K75
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
 K75  C10  C  CR66  0   0.013  13.1313  12.8558  93.9699
 K75  C12  C  CR56  0   0.157  13.7023  13.3346  91.7000
 K75  C11  C  CR16  0  -0.398  14.0581  13.3078  93.0430
 K75  C8   C  CSP   0  -0.072  15.3461  14.3884  96.2964
 K75  C9   C  CH3   0  -0.827  16.3773  15.3009  96.7636
 K75  N1   N  NR15  0  -0.744  12.3892  13.0463  89.9590
 K75  C1   C  CR5   0   0.655  13.6029  13.5469  89.5822
 K75  C2   C  CR56  0   0.355  12.4199  12.9001  91.3274
 K75  C3   C  CR16  0  -0.414  11.4821  12.4513  92.2375
 K75  C4   C  CR66  0   0.217  11.8431  12.4294  93.5874
 K75  C5   C  CR6   0   0.598  11.1161  12.2730  95.7522
 K75  C6   C  CR16  0  -0.241  13.4686  12.7063  95.4385
 K75  C7   C  CSP   0   0.187  14.4861  13.6470  95.9004
 K75  N3   N  NH2   0  -0.835  10.1483  12.0464  96.6793
 K75  N2   N  N     0  -0.552  10.9025  11.9878  94.5095
 K75  N4   N  NR16  0  -0.659  12.2425  12.8998  96.2005
 K75  N5   N  N     0  -0.538  14.4194  13.7292  90.5916
 K75  N    N  NH1   0  -0.674  13.8816  13.8487  88.2958
 K75  C    C  CH3   0  -0.546  13.0879  13.3453  87.1992
 K75  H1   H  HCR6  0   0.245  15.0412  13.6347  93.3597
 K75  H2   H  HCH3  0   0.269  16.5172  16.1252  96.0643
 K75  H3   H  HCH3  0   0.270  16.1119  15.7249  97.7321
 K75  H4   H  HCH3  0   0.269  17.3328  14.7884  96.8747
 K75  H5   H  HNR5  0   0.419  11.6111  12.8334  89.3561
 K75  H6   H  HCR6  0   0.249  10.4933  12.1283  91.9371
 K75  H7   H  HCR6  0   0.279  13.8589  11.6899  95.6084
 K75  H8   H  HNH2  0   0.391   9.3652  11.5020  96.3569
 K75  H9   H  HNH2  0   0.394  10.4286  11.8433  97.6250
 K75  H10  H  HNR6  0   0.397  12.3647  12.9599  97.2001
 K75  H12  H  HNH1  0   0.396  14.8573  14.0133  88.1105
 K75  H13  H  HCH3  0   0.265  13.4947  13.7390  86.2722
 K75  H14  H  HCH3  0   0.235  13.0821  12.2533  87.1336
 K75  H15  H  HCH3  0   0.242  12.0567  13.6927  87.2710

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
 K75  C    N    single    1.444  0.020  1.444
 K75  N    C1   single    1.350  0.020  1.350
 K75  C1   N1   aromatic  1.366  0.020  1.366
 K75  C1   N5   aromatic  1.311  0.020  1.311
 K75  N1   C2   aromatic  1.377  0.020  1.377
 K75  N5   C12  aromatic  1.378  0.020  1.378
 K75  C2   C12  aromatic  1.404  0.020  1.404
 K75  C2   C3   aromatic  1.382  0.020  1.382
 K75  C12  C11  aromatic  1.390  0.020  1.390
 K75  C3   C4   aromatic  1.398  0.020  1.398
 K75  C11  C10  aromatic  1.387  0.020  1.387
 K75  C4   C10  aromatic  1.410  0.020  1.410
 K75  C4   N2   single    1.389  0.020  1.389
 K75  C10  C6   single    1.514  0.020  1.514
 K75  N2   C5   double    1.293  0.020  1.293
 K75  C6   C7   single    1.461  0.020  1.461
 K75  C6   N4   single    1.457  0.020  1.457
 K75  C5   N4   single    1.365  0.020  1.365
 K75  C5   N3   single    1.359  0.020  1.359
 K75  C7   C8   triple    1.203  0.020  1.203
 K75  C8   C9   single    1.454  0.020  1.454
 K75  C11  H1   single    0.930  0.020  1.080
 K75  C9   H2   single    0.970  0.020  1.090
 K75  C9   H3   single    0.970  0.020  1.090
 K75  C9   H4   single    0.970  0.020  1.090
 K75  N1   H5   single    0.860  0.020  1.020
 K75  C3   H6   single    0.930  0.020  1.080
 K75  C6   H7   single    0.970  0.020  1.090
 K75  N3   H8   single    0.890  0.020  1.040
 K75  N3   H9   single    0.890  0.020  1.040
 K75  N4   H10  single    0.890  0.020  1.040
 K75  N    H12  single    0.890  0.020  1.040
 K75  C    H13  single    0.970  0.020  1.090
 K75  C    H14  single    0.970  0.020  1.090
 K75  C    H15  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
 K75  C6   C10  C4   115.90  3.000
 K75  C6   C10  C11  122.12  3.000
 K75  C4   C10  C11  121.87  3.000
 K75  N5   C12  C2   110.51  3.000
 K75  C2   C12  C11  118.96  3.000
 K75  N5   C12  C11  130.52  3.000
 K75  H1   C11  C12  120.60  3.000
 K75  H1   C11  C10  120.63  3.000
 K75  C12  C11  C10  118.77  3.000
 K75  C7   C8   C9   180.00  3.000
 K75  H4   C9   H3   107.81  3.000
 K75  H4   C9   H2   107.97  3.000
 K75  H3   C9   H2   107.89  3.000
 K75  H4   C9   C8   111.06  3.000
 K75  H3   C9   C8   110.91  3.000
 K75  H2   C9   C8   111.07  3.000
 K75  H5   N1   C2   126.15  3.000
 K75  H5   N1   C1   126.79  3.000
 K75  C2   N1   C1   107.06  3.000
 K75  N    C1   N5   125.02  3.000
 K75  N5   C1   N1   113.08  3.000
 K75  N    C1   N1   121.88  3.000
 K75  C3   C2   N1   132.39  3.000
 K75  C3   C2   C12  123.06  3.000
 K75  N1   C2   C12  104.55  3.000
 K75  H6   C3   C4   119.94  3.000
 K75  H6   C3   C2   122.28  3.000
 K75  C4   C3   C2   117.78  3.000
 K75  N2   C4   C3   118.12  3.000
 K75  N2   C4   C10  122.33  3.000
 K75  C3   C4   C10  119.56  3.000
 K75  N4   C5   N2   123.60  3.000
 K75  N4   C5   N3   116.11  3.000
 K75  N2   C5   N3   120.08  3.000
 K75  H7   C6   N4   109.88  3.000
 K75  H7   C6   C7   107.37  3.000
 K75  N4   C6   C7   109.60  3.000
 K75  H7   C6   C10  108.64  3.000
 K75  N4   C6   C10  107.86  3.000
 K75  C7   C6   C10  113.47  3.000
 K75  C6   C7   C8   180.00  3.000
 K75  H9   N3   H8   114.09  3.000
 K75  H9   N3   C5   118.43  3.000
 K75  H8   N3   C5   115.19  3.000
 K75  C5   N2   C4   117.13  3.000
 K75  H10  N4   C6   115.11  3.000
 K75  H10  N4   C5   116.92  3.000
 K75  C6   N4   C5   117.51  3.000
 K75  C1   N5   C12  104.80  3.000
 K75  H12  N    C    116.74  3.000
 K75  H12  N    C1   114.33  3.000
 K75  C    N    C1   122.14  3.000
 K75  H15  C    H14  108.48  3.000
 K75  H15  C    H13  107.16  3.000
 K75  H14  C    H13  108.22  3.000
 K75  H15  C    N    111.01  3.000
 K75  H14  C    N    113.35  3.000
 K75  H13  C    N    108.41  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
 K75  CONST_01  N5   C12  C11  C10  180.00   0.0  0
 K75  CONST_02  C2   C12  C11  C10    0.00   0.0  0
 K75  CONST_03  C2   C3   C4   C10    0.00   0.0  0
 K75  CONST_04  N1   C1   N5   C12    0.00   0.0  0
 K75  CONST_05  C1   N1   C2   C12    0.00   0.0  0
 K75  CONST_06  C4   C3   C2   C12    0.00   0.0  0
 K75  CONST_07  C4   C10  C11  C12    0.00   0.0  0
 K75  CONST_08  C1   N5   C12  C11  180.00   0.0  0
 K75  CONST_09  N1   C2   C12  C11  180.00   0.0  0
 K75  CONST_10  C3   C2   C12  C11    0.00   0.0  0
 K75  CONST_11  C3   C4   C10  C11    0.00   0.0  0
 K75  CONST_12  N5   C12  C2   N1     0.00   0.0  0
 K75  CONST_13  C4   C3   C2   N1   180.00   0.0  0
 K75  CONST_14  C3   C2   N1   C1   180.00   0.0  0
 K75  CONST_15  C2   C12  N5   C1     0.00   0.0  0
 K75  CONST_16  N5   C1   N1   C2     0.00   0.0  0
 K75  CONST_17  N5   C12  C2   C3   180.00   0.0  0
 K75  CONST_18  N4   C5   N2   C4     0.00   0.0  0
 K75  CONST_20  N    C1   N5   C12  180.00   0.0  0
 K75  CONST_21  N    C1   N1   C2   180.00   0.0  0
 K75  CONST_22  N3   C5   N2   C4   180.00   0.0  0
 K75  CONST_24  H6   C3   C4   C10  180.00   0.0  0
 K75  CONST_25  H5   N1   C2   C12  180.00   0.0  0
 K75  CONST_26  H1   C11  C12  C2   180.00   0.0  0
 K75  CONST_27  H10  N4   C5   N2   180.00   0.0  0
 K75  CONST_29  C    N    C1   N5   180.00   0.0  0
 K75  CONST_30  H12  N    C1   N1   180.00   0.0  0
 K75  CONST_31  H8   N3   C5   N2     0.00   0.0  0
 K75  Var_01    H13  C    N    C1   178.92  30.0  3
 K75  Var_02    H2   C9   C8   C7   -24.21  30.0  3

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
 K75  chir_01  C6  C10  C7  N4  negativ

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
 K75  plan-1  C1   0.020
 K75  plan-1  N    0.020
 K75  plan-1  C    0.020
 K75  plan-1  H12  0.020
 K75  plan-2  C10  0.020
 K75  plan-2  C12  0.020
 K75  plan-2  C11  0.020
 K75  plan-2  N1   0.020
 K75  plan-2  C1   0.020
 K75  plan-2  C2   0.020
 K75  plan-2  C3   0.020
 K75  plan-2  C4   0.020
 K75  plan-2  C5   0.020
 K75  plan-2  C6   0.020
 K75  plan-2  N3   0.020
 K75  plan-2  N2   0.020
 K75  plan-2  N4   0.020
 K75  plan-2  N5   0.020
 K75  plan-2  N    0.020
 K75  plan-2  H1   0.020
 K75  plan-2  H5   0.020
 K75  plan-2  H6   0.020
 K75  plan-2  H8   0.020
 K75  plan-2  H9   0.020
 K75  plan-2  H10  0.020

