# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 07:01:43 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: ~{N}2-methyl-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)NCc3cc2n1
#
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
 K7H  K7H  ~{N}2-methyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine  ligand  28  16  .  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_K7H
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
 K7H  N3   N  NR16  0  -0.652  12.0256  13.0479  95.7255
 K7H  C4   C  CR16  0  -0.405  13.8065  13.5611  92.5595
 K7H  C5   C  CR66  0   0.004  12.8721  13.1044  93.4776
 K7H  C2   C  CR56  0   0.350  12.1473  13.2690  90.8425
 K7H  C7   C  CR6   0   0.595  10.8712  12.4988  95.2600
 K7H  C6   C  C     0  -0.305  13.2267  12.9106  94.9238
 K7H  N5   N  N     0  -0.556  10.6165  12.3053  94.0048
 K7H  C8   C  CR66  0   0.220  11.5666  12.7399  93.0893
 K7H  C9   C  CR16  0  -0.414  11.1986  12.8223  91.7431
 K7H  N1   N  NR15  0  -0.743  12.1128  13.4634  89.4791
 K7H  C3   C  CR56  0   0.149  13.4462  13.6469  91.2193
 K7H  N2   N  N     0  -0.539  14.1690  14.0542  90.1184
 K7H  C1   C  CR5   0   0.651  13.3406  13.9323  89.1098
 K7H  N    N  NH1   0  -0.674  13.6223  14.2672  87.8309
 K7H  C    C  CH3   0  -0.546  12.8070  13.8207  86.7253
 K7H  H1   H  HNR6  0   0.396  12.1685  13.0300  96.7231
 K7H  H2   H  HCR6  0   0.239  14.8027  13.8418  92.8832
 K7H  H3   H  HNH2  0   0.389   8.9960  12.0834  95.8578
 K7H  H4   H  HNH2  0   0.393  10.0272  12.5294  97.1200
 K7H  H5   H  H     0   0.234  13.6904  11.9261  95.0769
 K7H  H6   H  H     0   0.254  13.9519  13.6560  95.2519
 K7H  H7   H  HCR6  0   0.245  10.1979  12.5436  91.4368
 K7H  H8   H  HNR5  0   0.418  11.3283  13.2850  88.8734
 K7H  H10  H  HNH1  0   0.395  14.6034  14.3937  87.6443
 K7H  H11  H  HCH3  0   0.264  13.2217  14.2267  85.8071
 K7H  H12  H  HCH3  0   0.234  12.7646  12.7317  86.6285
 K7H  H13  H  HCH3  0   0.241  11.7882  14.1997  86.8130
 K7H  N4   N  NH2   0  -0.836   9.9434  12.1481  96.1917

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
 K7H  C   N    single    1.444  0.020  1.444
 K7H  N   C1   single    1.352  0.020  1.352
 K7H  C1  N1   aromatic  1.365  0.020  1.365
 K7H  C1  N2   aromatic  1.311  0.020  1.311
 K7H  N1  C2   aromatic  1.378  0.020  1.378
 K7H  N2  C3   aromatic  1.379  0.020  1.379
 K7H  C2  C3   aromatic  1.404  0.020  1.404
 K7H  C2  C9   aromatic  1.382  0.020  1.382
 K7H  C3  C4   aromatic  1.390  0.020  1.390
 K7H  C9  C8   aromatic  1.398  0.020  1.398
 K7H  C4  C5   aromatic  1.387  0.020  1.387
 K7H  C8  C5   aromatic  1.410  0.020  1.410
 K7H  C8  N5   single    1.389  0.020  1.389
 K7H  C5  C6   single    1.502  0.020  1.502
 K7H  N5  C7   double    1.295  0.020  1.295
 K7H  C6  N3   single    1.451  0.020  1.451
 K7H  C7  N3   single    1.360  0.020  1.360
 K7H  C7  N4   single    1.361  0.020  1.361
 K7H  N3  H1   single    0.890  0.020  1.040
 K7H  C4  H2   single    0.930  0.020  1.080
 K7H  N4  H3   single    0.890  0.020  1.040
 K7H  N4  H4   single    0.890  0.020  1.040
 K7H  C6  H5   single    0.970  0.020  1.090
 K7H  C6  H6   single    0.970  0.020  1.090
 K7H  C9  H7   single    0.930  0.020  1.080
 K7H  N1  H8   single    0.860  0.020  1.020
 K7H  N   H10  single    0.890  0.020  1.040
 K7H  C   H11  single    0.970  0.020  1.090
 K7H  C   H12  single    0.970  0.020  1.090
 K7H  C   H13  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
 K7H  H1   N3  C6   115.34  3.000
 K7H  H1   N3  C7   116.86  3.000
 K7H  C6   N3  C7   118.38  3.000
 K7H  H2   C4  C3   120.65  3.000
 K7H  H2   C4  C5   120.43  3.000
 K7H  C3   C4  C5   118.92  3.000
 K7H  C8   C5  C6   116.77  3.000
 K7H  C6   C5  C4   121.39  3.000
 K7H  C8   C5  C4   121.77  3.000
 K7H  C3   C2  N1   104.52  3.000
 K7H  C3   C2  C9   123.16  3.000
 K7H  N1   C2  C9   132.32  3.000
 K7H  N5   C7  N4   119.40  3.000
 K7H  N4   C7  N3   116.64  3.000
 K7H  N5   C7  N3   123.96  3.000
 K7H  H6   C6  H5   106.84  3.000
 K7H  H6   C6  C5   111.01  3.000
 K7H  H5   C6  C5   110.45  3.000
 K7H  H6   C6  N3   108.64  3.000
 K7H  H5   C6  N3   110.93  3.000
 K7H  C5   C6  N3   108.94  3.000
 K7H  C8   N5  C7   117.22  3.000
 K7H  C9   C8  N5   118.23  3.000
 K7H  N5   C8  C5   122.19  3.000
 K7H  C9   C8  C5   119.58  3.000
 K7H  H7   C9  C8   120.03  3.000
 K7H  H7   C9  C2   122.21  3.000
 K7H  C8   C9  C2   117.76  3.000
 K7H  H8   N1  C1   126.78  3.000
 K7H  H8   N1  C2   126.14  3.000
 K7H  C1   N1  C2   107.08  3.000
 K7H  N2   C3  C2   110.51  3.000
 K7H  C2   C3  C4   118.80  3.000
 K7H  N2   C3  C4   130.70  3.000
 K7H  C1   N2  C3   104.81  3.000
 K7H  N    C1  N2   124.98  3.000
 K7H  N2   C1  N1   113.09  3.000
 K7H  N    C1  N1   121.90  3.000
 K7H  H10  N   C    116.55  3.000
 K7H  H10  N   C1   114.18  3.000
 K7H  C    N   C1   122.00  3.000
 K7H  H13  C   H12  108.48  3.000
 K7H  H13  C   H11  107.14  3.000
 K7H  H12  C   H11  108.18  3.000
 K7H  H13  C   N    111.00  3.000
 K7H  H12  C   N    113.41  3.000
 K7H  H11  C   N    108.42  3.000
 K7H  H4   N4  H3   114.10  3.000
 K7H  H4   N4  C7   118.48  3.000
 K7H  H3   N4  C7   115.53  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
 K7H  CONST_01  C1   N2  C3  C4  180.00   0.0  0
 K7H  CONST_02  N1   C2  C3  C4  180.00   0.0  0
 K7H  CONST_03  C9   C2  C3  C4    0.00   0.0  0
 K7H  CONST_04  C9   C8  C5  C4    0.00   0.0  0
 K7H  CONST_05  N2   C3  C4  C5  180.00   0.0  0
 K7H  CONST_06  C2   C3  C4  C5    0.00   0.0  0
 K7H  CONST_07  C2   C9  C8  C5    0.00   0.0  0
 K7H  CONST_08  N2   C1  N1  C2    0.00   0.0  0
 K7H  CONST_09  C1   N2  C3  C2    0.00   0.0  0
 K7H  CONST_10  N1   C2  C9  C8  180.00   0.0  0
 K7H  CONST_11  C3   C2  C9  C8    0.00   0.0  0
 K7H  CONST_12  C3   C4  C5  C8    0.00   0.0  0
 K7H  CONST_13  C1   N1  C2  C9  180.00   0.0  0
 K7H  CONST_14  N2   C3  C2  C9  180.00   0.0  0
 K7H  CONST_15  C3   N2  C1  N1    0.00   0.0  0
 K7H  CONST_16  N2   C3  C2  N1    0.00   0.0  0
 K7H  CONST_17  C1   N1  C2  C3    0.00   0.0  0
 K7H  CONST_18  C8   N5  C7  N3    0.00   0.0  0
 K7H  CONST_20  N    C1  N1  C2  180.00   0.0  0
 K7H  CONST_21  N    C1  N2  C3  180.00   0.0  0
 K7H  CONST_22  C8   N5  C7  N4  180.00   0.0  0
 K7H  CONST_24  H7   C9  C8  C5  180.00   0.0  0
 K7H  CONST_25  H2   C4  C3  C2  180.00   0.0  0
 K7H  CONST_26  H8   N1  C2  C9    0.00   0.0  0
 K7H  CONST_27  H1   N3  C7  N5  180.00   0.0  0
 K7H  CONST_30  H10  N   C1  N1  180.00   0.0  0
 K7H  Var_01    H5   C6  C5  C4  -84.32  30.0  1
 K7H  Var_02    H11  C   N   C1  179.19  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
 K7H  plan-1  C1   0.020
 K7H  plan-1  N    0.020
 K7H  plan-1  C    0.020
 K7H  plan-1  H10  0.020
 K7H  plan-2  N3   0.020
 K7H  plan-2  C4   0.020
 K7H  plan-2  C5   0.020
 K7H  plan-2  C2   0.020
 K7H  plan-2  C7   0.020
 K7H  plan-2  C6   0.020
 K7H  plan-2  N5   0.020
 K7H  plan-2  C8   0.020
 K7H  plan-2  C9   0.020
 K7H  plan-2  N1   0.020
 K7H  plan-2  C3   0.020
 K7H  plan-2  N2   0.020
 K7H  plan-2  C1   0.020
 K7H  plan-2  N    0.020
 K7H  plan-2  H1   0.020
 K7H  plan-2  H2   0.020
 K7H  plan-2  H3   0.020
 K7H  plan-2  H4   0.020
 K7H  plan-2  H7   0.020
 K7H  plan-2  H8   0.020
 K7H  plan-2  N4   0.020

