# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 06:44:17 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 2-[(2-morpholin-4-ylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC=Nc2cc3nc(NCCN4CCOCC4)[nH]c3cc12
#
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
 SQO  SQO  2-[(2-morpholin-4-ylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  41  23  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SQO
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
 SQO  N1    N  NR16  0  -0.664   6.3624  -0.9547  -0.0601
 SQO  N3    N  N     0  -0.461   5.6440   1.2608   0.1239
 SQO  C4    C  CR66  0   0.250   4.3383   0.8123   0.0623
 SQO  C5    C  CR66  0  -0.141   4.0309  -0.5640  -0.0639
 SQO  C6    C  CR6   0   0.549   5.1136  -1.5308  -0.1302
 SQO  C7    C  CR16  0  -0.350   2.7033  -1.0095  -0.1265
 SQO  C8    C  CR56  0   0.367   1.7243  -0.0552  -0.0607
 SQO  C10   C  CR16  0  -0.434   3.3160   1.7629   0.1287
 SQO  N12   N  NR15  0  -0.747   0.3506  -0.1265  -0.0953
 SQO  C13   C  CR5   0   0.696  -0.1190   1.1479   0.0086
 SQO  C2    C  CR16  0   0.129   6.5709   0.3821   0.0612
 SQO  C9    C  CR56  0   0.198   2.0028   1.3305   0.0660
 SQO  N14   N  N     0  -0.537   0.8416   2.0466   0.1051
 SQO  N15   N  NH1   0  -0.687  -1.4267   1.4390   0.0373
 SQO  O16   O  O     0  -0.470   4.9820  -2.7403  -0.2377
 SQO  C25   C  CH2   0  -0.285  -2.4735   0.4941  -0.2873
 SQO  C11   C  CH2   0  -0.291  -3.8160   1.0297   0.1918
 SQO  N6    N  NT    0  -0.432  -4.8934   0.1251  -0.1442
 SQO  C12   C  CH2   0  -0.305  -6.1799   0.7956  -0.2121
 SQO  C131  C  CH2   0  -0.188  -7.2505  -0.1858  -0.6490
 SQO  O2    O  O2    0  -0.485  -7.3279  -1.2918   0.2235
 SQO  C14   C  CH2   0  -0.184  -6.0831  -1.9492   0.3081
 SQO  C15   C  CH2   0  -0.312  -4.9819  -1.0089   0.7599
 SQO  HN1   H  HNR6  0   0.427   7.1661  -1.5667  -0.1041
 SQO  H7    H  HCR6  0   0.273   2.4770  -2.0631  -0.2233
 SQO  H10   H  HCR6  0   0.255   3.5625   2.8122   0.2258
 SQO  HN12  H  HNR5  0   0.426  -0.1945  -0.9667  -0.2028
 SQO  H2    H  HCR6  0   0.292   7.6106   0.6824   0.1043
 SQO  HN15  H  HNH1  0   0.403  -1.6381   2.4200  -0.0658
 SQO  H25   H  HCH2  0   0.245  -2.5268   0.2992  -1.3631
 SQO  H25A  H  HCH2  0   0.237  -2.2568  -0.4544   0.2081
 SQO  H9    H  HCH2  0   0.214  -3.7651   1.2427   1.2711
 SQO  H101  H  HCH2  0   0.247  -4.0050   1.9840  -0.3079
 SQO  H11   H  HCH2  0   0.200  -6.4645   1.2419   0.7561
 SQO  H12   H  HCH2  0   0.244  -6.1273   1.6079  -0.9409
 SQO  H13   H  HCH2  0   0.237  -8.2272   0.3007  -0.6497
 SQO  H14   H  HCH2  0   0.201  -7.0380  -0.5213  -1.6740
 SQO  H15   H  HCH2  0   0.237  -6.1919  -2.7664   1.0225
 SQO  H16   H  HCH2  0   0.201  -5.8108  -2.3835  -0.6644
 SQO  H17   H  HCH2  0   0.243  -4.0417  -1.5649   0.7669
 SQO  H18   H  HCH2  0   0.203  -5.1735  -0.6822   1.7966

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
 SQO  N1    C6    single    1.377  0.020  1.377
 SQO  N1    C2    single    1.358  0.020  1.358
 SQO  N3    C4    single    1.382  0.020  1.382
 SQO  N3    C2    double    1.279  0.020  1.279
 SQO  C4    C5    aromatic  1.416  0.020  1.416
 SQO  C4    C10   aromatic  1.397  0.020  1.397
 SQO  C5    C6    single    1.453  0.020  1.453
 SQO  C5    C7    aromatic  1.402  0.020  1.402
 SQO  C6    O16   double    1.221  0.020  1.221
 SQO  C7    C8    aromatic  1.369  0.020  1.369
 SQO  C8    N12   aromatic  1.376  0.020  1.376
 SQO  C8    C9    aromatic  1.419  0.020  1.419
 SQO  C10   C9    aromatic  1.384  0.020  1.384
 SQO  N12   C13   aromatic  1.362  0.020  1.362
 SQO  C13   N14   aromatic  1.319  0.020  1.319
 SQO  C13   N15   single    1.340  0.020  1.340
 SQO  C9    N14   aromatic  1.365  0.020  1.365
 SQO  N15   C25   single    1.447  0.020  1.447
 SQO  C25   C11   single    1.523  0.020  1.523
 SQO  C11   N6    single    1.446  0.020  1.446
 SQO  N6    C12   single    1.452  0.020  1.452
 SQO  N6    C15   single    1.453  0.020  1.453
 SQO  C12   C131  single    1.517  0.020  1.517
 SQO  C131  O2    single    1.411  0.020  1.411
 SQO  O2    C14   single    1.410  0.020  1.410
 SQO  C14   C15   single    1.517  0.020  1.517
 SQO  N1    HN1   single    0.860  0.020  1.020
 SQO  C7    H7    single    0.930  0.020  1.080
 SQO  C10   H10   single    0.930  0.020  1.080
 SQO  N12   HN12  single    0.860  0.020  1.020
 SQO  C2    H2    single    0.930  0.020  1.080
 SQO  N15   HN15  single    0.890  0.020  1.040
 SQO  C25   H25   single    0.970  0.020  1.090
 SQO  C25   H25A  single    0.970  0.020  1.090
 SQO  C11   H9    single    0.970  0.020  1.090
 SQO  C11   H101  single    0.970  0.020  1.090
 SQO  C12   H11   single    0.970  0.020  1.090
 SQO  C12   H12   single    0.970  0.020  1.090
 SQO  C131  H13   single    0.970  0.020  1.090
 SQO  C131  H14   single    0.970  0.020  1.090
 SQO  C14   H15   single    0.970  0.020  1.090
 SQO  C14   H16   single    0.970  0.020  1.090
 SQO  C15   H17   single    0.970  0.020  1.090
 SQO  C15   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
 SQO  HN1   N1    C2    118.53  3.000
 SQO  HN1   N1    C6    117.73  3.000
 SQO  C2    N1    C6    123.74  3.000
 SQO  C2    N3    C4    117.37  3.000
 SQO  C10   C4    C5    120.44  3.000
 SQO  C10   C4    N3    117.93  3.000
 SQO  C5    C4    N3    121.64  3.000
 SQO  C7    C5    C6    119.48  3.000
 SQO  C7    C5    C4    121.23  3.000
 SQO  C6    C5    C4    119.28  3.000
 SQO  O16   C6    C5    125.64  3.000
 SQO  O16   C6    N1    121.10  3.000
 SQO  C5    C6    N1    113.27  3.000
 SQO  H7    C7    C8    122.26  3.000
 SQO  H7    C7    C5    120.77  3.000
 SQO  C8    C7    C5    116.98  3.000
 SQO  C9    C8    N12   104.41  3.000
 SQO  C9    C8    C7    123.01  3.000
 SQO  N12   C8    C7    132.58  3.000
 SQO  H10   C10   C9    121.54  3.000
 SQO  H10   C10   C4    119.81  3.000
 SQO  C9    C10   C4    118.65  3.000
 SQO  HN12  N12   C13   127.01  3.000
 SQO  HN12  N12   C8    125.89  3.000
 SQO  C13   N12   C8    107.08  3.000
 SQO  N15   C13   N14   124.14  3.000
 SQO  N15   C13   N12   122.78  3.000
 SQO  N14   C13   N12   113.07  3.000
 SQO  H2    C2    N3    120.23  3.000
 SQO  H2    C2    N1    115.07  3.000
 SQO  N3    C2    N1    124.70  3.000
 SQO  N14   C9    C10   129.95  3.000
 SQO  N14   C9    C8    110.36  3.000
 SQO  C10   C9    C8    119.69  3.000
 SQO  C9    N14   C13   105.08  3.000
 SQO  HN15  N15   C25   117.42  3.000
 SQO  HN15  N15   C13   114.43  3.000
 SQO  C25   N15   C13   124.00  3.000
 SQO  H25A  C25   H25   107.51  3.000
 SQO  H25A  C25   C11   109.74  3.000
 SQO  H25   C25   C11   109.20  3.000
 SQO  H25A  C25   N15   108.78  3.000
 SQO  H25   C25   N15   111.84  3.000
 SQO  C11   C25   N15   109.72  3.000
 SQO  H101  C11   H9    106.67  3.000
 SQO  H101  C11   N6    108.11  3.000
 SQO  H9    C11   N6    112.53  3.000
 SQO  H101  C11   C25   108.39  3.000
 SQO  H9    C11   C25   109.61  3.000
 SQO  N6    C11   C25   111.33  3.000
 SQO  C15   N6    C12   109.59  3.000
 SQO  C15   N6    C11   112.89  3.000
 SQO  C12   N6    C11   112.46  3.000
 SQO  H12   C12   H11   107.28  3.000
 SQO  H12   C12   C131  108.84  3.000
 SQO  H11   C12   C131  109.42  3.000
 SQO  H12   C12   N6    109.37  3.000
 SQO  H11   C12   N6    111.98  3.000
 SQO  C131  C12   N6    109.88  3.000
 SQO  H14   C131  H13   107.97  3.000
 SQO  H14   C131  O2    110.36  3.000
 SQO  H13   C131  O2    107.51  3.000
 SQO  H14   C131  C12   109.24  3.000
 SQO  H13   C131  C12   110.10  3.000
 SQO  O2    C131  C12   111.58  3.000
 SQO  C14   O2    C131  110.74  3.000
 SQO  H16   C14   H15   107.94  3.000
 SQO  H16   C14   C15   109.18  3.000
 SQO  H15   C14   C15   109.98  3.000
 SQO  H16   C14   O2    110.47  3.000
 SQO  H15   C14   O2    107.49  3.000
 SQO  C15   C14   O2    111.70  3.000
 SQO  H18   C15   H17   107.11  3.000
 SQO  H18   C15   C14   109.71  3.000
 SQO  H17   C15   C14   108.14  3.000
 SQO  H18   C15   N6    111.35  3.000
 SQO  H17   C15   N6    110.41  3.000
 SQO  C14   C15   N6    110.04  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
 SQO  CONST_01  C8    C7    C5   C4       0.00   0.0  0
 SQO  CONST_02  C8    C9    C10  C4       0.00   0.0  0
 SQO  CONST_03  N14   C9    C10  C4     180.00   0.0  0
 SQO  CONST_04  C9    C10   C4   C5       0.00   0.0  0
 SQO  CONST_05  N12   C8    C7   C5     180.00   0.0  0
 SQO  CONST_06  C9    C8    C7   C5       0.00   0.0  0
 SQO  CONST_07  C10   C4    C5   C7       0.00   0.0  0
 SQO  CONST_08  C13   N12   C8   C7     180.00   0.0  0
 SQO  CONST_09  C10   C9    C8   C7       0.00   0.0  0
 SQO  CONST_10  N14   C9    C8   C7     180.00   0.0  0
 SQO  CONST_11  N14   C13   N12  C8       0.00   0.0  0
 SQO  CONST_12  C13   N14   C9   C8       0.00   0.0  0
 SQO  CONST_13  N12   C8    C9   C10    180.00   0.0  0
 SQO  CONST_14  C13   N14   C9   C10    180.00   0.0  0
 SQO  CONST_15  N14   C9    C8   N12      0.00   0.0  0
 SQO  CONST_16  C9    N14   C13  N12      0.00   0.0  0
 SQO  CONST_17  C9    C8    N12  C13      0.00   0.0  0
 SQO  CONST_18  C4    N3    C2   N1       0.00   0.0  0
 SQO  CONST_19  C6    N1    C2   N3       0.00   0.0  0
 SQO  CONST_20  C2    N1    C6   C5       0.00   0.0  0
 SQO  CONST_21  N15   C13   N12  C8     180.00   0.0  0
 SQO  CONST_22  N15   C13   N14  C9     180.00   0.0  0
 SQO  CONST_23  O16   C6    N1   C2     180.00   0.0  0
 SQO  CONST_24  H10   C10   C4   N3       0.00   0.0  0
 SQO  CONST_25  H7    C7    C5   C4     180.00   0.0  0
 SQO  CONST_26  HN12  N12   C8   C7       0.00   0.0  0
 SQO  CONST_27  HN1   N1    C2   N3     180.00   0.0  0
 SQO  CONST_28  H2    C2    N3   C4     180.00   0.0  0
 SQO  CONST_29  C25   N15   C13  N12      0.00   0.0  0
 SQO  CONST_30  C25   N15   C13  N14    180.00   0.0  0
 SQO  CONST_31  HN15  N15   C13  N12    180.00   0.0  0
 SQO  Var_01    O2    C131  C12  N6      57.70  30.0  1
 SQO  Var_02    O2    C14   C15  N6     -57.10  30.0  1
 SQO  Var_03    C14   C15   N6   C12     56.71  30.0  1
 SQO  Var_04    C15   N6    C12  C131   -56.98  30.0  1
 SQO  Var_05    C15   C14   O2   C131    57.06  30.0  1
 SQO  Var_06    C12   N6    C11  C25   -156.54  30.0  3
 SQO  Var_07    C11   C25   N15  C13    165.29  30.0  3
 SQO  Var_08    N6    C11   C25  N15    178.62  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
 SQO  plan-1  N1    0.020
 SQO  plan-1  N3    0.020
 SQO  plan-1  C4    0.020
 SQO  plan-1  C5    0.020
 SQO  plan-1  C6    0.020
 SQO  plan-1  C7    0.020
 SQO  plan-1  C8    0.020
 SQO  plan-1  C10   0.020
 SQO  plan-1  N12   0.020
 SQO  plan-1  C13   0.020
 SQO  plan-1  C2    0.020
 SQO  plan-1  C9    0.020
 SQO  plan-1  N14   0.020
 SQO  plan-1  N15   0.020
 SQO  plan-1  O16   0.020
 SQO  plan-1  HN1   0.020
 SQO  plan-1  H7    0.020
 SQO  plan-1  H10   0.020
 SQO  plan-1  HN12  0.020
 SQO  plan-1  H2    0.020
 SQO  plan-2  C13   0.020
 SQO  plan-2  N15   0.020
 SQO  plan-2  C25   0.020
 SQO  plan-2  HN15  0.020

