# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 23:11:51 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC45CC6CC(CC(C6)C4)C5)c2n1)N
#
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
 0UX  0UX  6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  62  31  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0UX
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
 0UX  N1   N  NR16  0  -0.718   3.7760  -3.4912  -0.5019
 0UX  C1   C  CR6   0   0.542   4.6349  -2.4230  -0.6374
 0UX  O1   O  O     0  -0.477   5.7883  -2.6018  -1.0021
 0UX  C2   C  CR66  0  -0.155   4.0385  -1.1419  -0.3185
 0UX  C3   C  CR66  0   0.221   2.6838  -1.1017   0.0942
 0UX  N2   N  N     0  -0.511   1.9302  -2.2442   0.2088
 0UX  C4   C  CR6   0   0.639   2.4762  -3.3749  -0.0895
 0UX  N3   N  NH2   0  -0.837   1.7601  -4.5213  -0.0544
 0UX  C5   C  CR16  0  -0.374   4.8144   0.0216  -0.4281
 0UX  C6   C  CR56  0   0.362   4.1969   1.2006  -0.1198
 0UX  C7   C  CR56  0   0.140   2.8417   1.2726   0.2908
 0UX  C8   C  CR6   0  -0.071   2.0682   0.1249   0.4084
 0UX  C9   C  CH2   0  -0.507   0.6332   0.1982   0.8344
 0UX  C10  C  CH2   0  -0.251  -0.3345   0.0994  -0.3417
 0UX  N4   N  NH1   0  -0.605  -1.7075   0.1859   0.1164
 0UX  C11  C  CH2   0  -0.223  -2.6764  -0.0148  -0.9430
 0UX  N5   N  NR15  0  -0.750   4.6325   2.5098  -0.1089
 0UX  C12  C  CR5   0   0.691   3.5787   3.2759   0.2851
 0UX  N6   N  NH1   0  -0.676   3.6693   4.6035   0.3986
 0UX  C13  C  CH3   0  -0.543   4.8749   5.3545   0.1505
 0UX  N7   N  N     0  -0.538   2.4900   2.5722   0.5324
 0UX  C14  C  CT    0  -0.116  -4.1248  -0.0010  -0.4559
 0UX  C15  C  CH2   0  -0.390  -4.3550  -1.0577   0.6323
 0UX  C16  C  CH1   0  -0.246  -5.8181  -1.0583   1.0790
 0UX  C17  C  CH2   0  -0.417  -6.7149  -1.3811  -0.1185
 0UX  C18  C  CH1   0  -0.244  -6.5132  -0.3248  -1.2079
 0UX  C19  C  CH2   0  -0.400  -5.0457  -0.3199  -1.6433
 0UX  C20  C  CH2   0  -0.416  -6.8829   1.0535  -0.6563
 0UX  C21  C  CH2   0  -0.414  -4.5218   1.3762   0.0966
 0UX  C22  C  CH2   0  -0.417  -6.1854   0.3209   1.6303
 0UX  C23  C  CH1   0  -0.243  -5.9869   1.3764   0.5403
 0UX  H1   H  HNR6  0   0.419   4.1462  -4.4044  -0.7308
 0UX  H2   H  HNH2  0   0.402   0.8794  -4.4763   0.4309
 0UX  H3   H  HNH2  0   0.404   2.2397  -5.4034   0.0179
 0UX  H4   H  HCR6  0   0.264   5.8484  -0.0289  -0.7422
 0UX  H5   H  HCH2  0   0.230   0.4074  -0.6050   1.5383
 0UX  H6   H  HCH2  0   0.233   0.4654   1.1431   1.3574
 0UX  H7   H  HCH2  0   0.187  -0.0839   0.8697  -1.0890
 0UX  H8   H  HCH2  0   0.222  -0.1959  -0.8673  -0.8327
 0UX  H9   H  HNH1  0   0.338  -1.8485   1.1001   0.5295
 0UX  H11  H  HCH2  0   0.186  -2.5718   0.7260  -1.7557
 0UX  H12  H  HCH2  0   0.211  -2.4732  -0.9931  -1.3941
 0UX  H13  H  HNR5  0   0.423   5.5537   2.8305  -0.3595
 0UX  H14  H  HNH1  0   0.407   2.8451   5.0855   0.7130
 0UX  H15  H  HCH3  0   0.243   5.6825   5.0758   0.8313
 0UX  H16  H  HCH3  0   0.244   5.2282   5.2323  -0.8756
 0UX  H17  H  HCH3  0   0.270   4.6587   6.4074   0.3033
 0UX  H19  H  HCH2  0   0.210  -4.0845  -2.0461   0.2414
 0UX  H20  H  HCH2  0   0.220  -3.6947  -0.8677   1.4825
 0UX  H21  H  HCH1  0   0.218  -5.9587  -1.8148   1.8575
 0UX  H22  H  HCH2  0   0.218  -6.4726  -2.3750  -0.5095
 0UX  H23  H  HCH2  0   0.218  -7.7647  -1.4091   0.1917
 0UX  H24  H  HCH1  0   0.218  -7.1459  -0.5597  -2.0695
 0UX  H25  H  HCH2  0   0.217  -4.8932   0.4176  -2.4399
 0UX  H26  H  HCH2  0   0.217  -4.7773  -1.2970  -2.0618
 0UX  H27  H  HCH2  0   0.219  -6.7595   1.8151  -1.4329
 0UX  H28  H  HCH2  0   0.219  -7.9360   1.0733  -0.3574
 0UX  H29  H  HCH2  0   0.218  -3.8914   1.6539   0.9489
 0UX  H30  H  HCH2  0   0.217  -4.3636   2.1411  -0.6731
 0UX  H31  H  HCH2  0   0.218  -7.2253   0.3249   1.9742
 0UX  H32  H  HCH2  0   0.218  -5.5664   0.5607   2.5014
 0UX  H33  H  HCH1  0   0.220  -6.2436   2.3650   0.9337

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
 0UX  C16  C17  single    1.531  0.020  1.531
 0UX  C16  C22  single    1.530  0.020  1.530
 0UX  C16  C15  single    1.530  0.020  1.530
 0UX  C17  C18  single    1.531  0.020  1.531
 0UX  C13  N6   single    1.442  0.020  1.442
 0UX  C22  C23  single    1.530  0.020  1.530
 0UX  C15  C14  single    1.534  0.020  1.534
 0UX  N6   C12  single    1.336  0.020  1.336
 0UX  C18  C20  single    1.530  0.020  1.530
 0UX  C18  C19  single    1.531  0.020  1.531
 0UX  C23  C20  single    1.529  0.020  1.529
 0UX  C23  C21  single    1.531  0.020  1.531
 0UX  C14  C19  single    1.536  0.020  1.536
 0UX  C14  C21  single    1.536  0.020  1.536
 0UX  C14  C11  single    1.528  0.020  1.528
 0UX  C12  N7   aromatic  1.320  0.020  1.320
 0UX  C12  N5   aromatic  1.361  0.020  1.361
 0UX  N4   C11  single    1.450  0.020  1.450
 0UX  N4   C10  single    1.450  0.020  1.450
 0UX  N7   C7   aromatic  1.368  0.020  1.368
 0UX  N5   C6   aromatic  1.380  0.020  1.380
 0UX  C10  C9   single    1.526  0.020  1.526
 0UX  C7   C6   aromatic  1.418  0.020  1.418
 0UX  C7   C8   aromatic  1.389  0.020  1.389
 0UX  C9   C8   single    1.499  0.020  1.499
 0UX  C6   C5   aromatic  1.366  0.020  1.366
 0UX  C8   C3   aromatic  1.408  0.020  1.408
 0UX  C5   C2   aromatic  1.403  0.020  1.403
 0UX  C3   C2   aromatic  1.417  0.020  1.417
 0UX  C3   N2   single    1.373  0.020  1.373
 0UX  C2   C1   single    1.449  0.020  1.449
 0UX  N2   C4   double    1.291  0.020  1.291
 0UX  C1   O1   double    1.223  0.020  1.223
 0UX  C1   N1   single    1.377  0.020  1.377
 0UX  C4   N1   single    1.369  0.020  1.369
 0UX  C4   N3   single    1.352  0.020  1.352
 0UX  N1   H1   single    0.860  0.020  1.020
 0UX  N3   H2   single    0.890  0.020  1.040
 0UX  N3   H3   single    0.890  0.020  1.040
 0UX  C5   H4   single    0.930  0.020  1.080
 0UX  C9   H5   single    0.970  0.020  1.090
 0UX  C9   H6   single    0.970  0.020  1.090
 0UX  C10  H7   single    0.970  0.020  1.090
 0UX  C10  H8   single    0.970  0.020  1.090
 0UX  N4   H9   single    0.890  0.020  1.040
 0UX  C11  H11  single    0.970  0.020  1.090
 0UX  C11  H12  single    0.970  0.020  1.090
 0UX  N5   H13  single    0.860  0.020  1.020
 0UX  N6   H14  single    0.860  0.020  1.020
 0UX  C13  H15  single    0.970  0.020  1.090
 0UX  C13  H16  single    0.970  0.020  1.090
 0UX  C13  H17  single    0.970  0.020  1.090
 0UX  C15  H19  single    0.970  0.020  1.090
 0UX  C15  H20  single    0.970  0.020  1.090
 0UX  C16  H21  single    0.970  0.020  1.090
 0UX  C17  H22  single    0.970  0.020  1.090
 0UX  C17  H23  single    0.970  0.020  1.090
 0UX  C18  H24  single    0.970  0.020  1.090
 0UX  C19  H25  single    0.970  0.020  1.090
 0UX  C19  H26  single    0.970  0.020  1.090
 0UX  C20  H27  single    0.970  0.020  1.090
 0UX  C20  H28  single    0.970  0.020  1.090
 0UX  C21  H29  single    0.970  0.020  1.090
 0UX  C21  H30  single    0.970  0.020  1.090
 0UX  C22  H31  single    0.970  0.020  1.090
 0UX  C22  H32  single    0.970  0.020  1.090
 0UX  C23  H33  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
 0UX  H1   N1   C4   119.50  3.000
 0UX  H1   N1   C1   116.72  3.000
 0UX  C4   N1   C1   123.78  3.000
 0UX  C2   C1   O1   125.68  3.000
 0UX  O1   C1   N1   120.28  3.000
 0UX  C2   C1   N1   114.05  3.000
 0UX  C5   C2   C3   121.88  3.000
 0UX  C3   C2   C1   118.87  3.000
 0UX  C5   C2   C1   119.24  3.000
 0UX  C8   C3   N2   117.78  3.000
 0UX  N2   C3   C2   121.70  3.000
 0UX  C8   C3   C2   120.52  3.000
 0UX  C4   N2   C3   118.51  3.000
 0UX  N3   C4   N2   120.84  3.000
 0UX  N3   C4   N1   116.03  3.000
 0UX  N2   C4   N1   123.09  3.000
 0UX  H3   N3   H2   114.92  3.000
 0UX  H3   N3   C4   119.50  3.000
 0UX  H2   N3   C4   115.98  3.000
 0UX  H4   C5   C6   122.54  3.000
 0UX  H4   C5   C2   120.84  3.000
 0UX  C6   C5   C2   116.62  3.000
 0UX  N5   C6   C7   104.56  3.000
 0UX  C7   C6   C5   122.77  3.000
 0UX  N5   C6   C5   132.68  3.000
 0UX  N7   C7   C8   128.83  3.000
 0UX  C8   C7   C6   120.98  3.000
 0UX  N7   C7   C6   110.19  3.000
 0UX  C9   C8   C7   121.12  3.000
 0UX  C9   C8   C3   121.65  3.000
 0UX  C7   C8   C3   117.23  3.000
 0UX  H6   C9   H5   107.21  3.000
 0UX  H6   C9   C10  109.11  3.000
 0UX  H5   C9   C10  108.54  3.000
 0UX  H6   C9   C8   108.99  3.000
 0UX  H5   C9   C8   110.21  3.000
 0UX  C10  C9   C8   112.64  3.000
 0UX  H8   C10  H7   106.54  3.000
 0UX  H8   C10  N4   108.35  3.000
 0UX  H7   C10  N4   112.82  3.000
 0UX  H8   C10  C9   108.84  3.000
 0UX  H7   C10  C9   109.45  3.000
 0UX  N4   C10  C9   110.68  3.000
 0UX  H9   N4   C11  109.27  3.000
 0UX  H9   N4   C10  108.33  3.000
 0UX  C11  N4   C10  113.19  3.000
 0UX  H12  C11  H11  106.15  3.000
 0UX  H12  C11  C14  108.35  3.000
 0UX  H11  C11  C14  108.55  3.000
 0UX  H12  C11  N4   107.48  3.000
 0UX  H11  C11  N4   112.43  3.000
 0UX  C14  C11  N4   113.54  3.000
 0UX  H13  N5   C12  126.94  3.000
 0UX  H13  N5   C6   126.08  3.000
 0UX  C12  N5   C6   106.97  3.000
 0UX  N7   C12  N6   124.76  3.000
 0UX  N7   C12  N5   113.13  3.000
 0UX  N6   C12  N5   122.11  3.000
 0UX  H14  N6   C13  119.32  3.000
 0UX  H14  N6   C12  116.59  3.000
 0UX  C13  N6   C12  124.05  3.000
 0UX  H17  C13  H16  107.77  3.000
 0UX  H17  C13  H15  107.87  3.000
 0UX  H16  C13  H15  108.53  3.000
 0UX  H17  C13  N6   108.32  3.000
 0UX  H16  C13  N6   111.95  3.000
 0UX  H15  C13  N6   112.21  3.000
 0UX  C12  N7   C7   105.16  3.000
 0UX  C21  C14  C19  108.01  3.000
 0UX  C21  C14  C15  108.88  3.000
 0UX  C19  C14  C15  108.38  3.000
 0UX  C21  C14  C11  111.58  3.000
 0UX  C19  C14  C11  108.66  3.000
 0UX  C15  C14  C11  111.23  3.000
 0UX  H20  C15  H19  106.55  3.000
 0UX  H20  C15  C16  110.53  3.000
 0UX  H19  C15  C16  109.85  3.000
 0UX  H20  C15  C14  109.96  3.000
 0UX  H19  C15  C14  109.33  3.000
 0UX  C16  C15  C14  110.54  3.000
 0UX  H21  C16  C22  109.63  3.000
 0UX  H21  C16  C17  109.60  3.000
 0UX  C22  C16  C17  109.35  3.000
 0UX  H21  C16  C15  109.31  3.000
 0UX  C22  C16  C15  109.54  3.000
 0UX  C17  C16  C15  109.39  3.000
 0UX  H23  C17  H22  106.86  3.000
 0UX  H23  C17  C18  110.22  3.000
 0UX  H22  C17  C18  110.06  3.000
 0UX  H23  C17  C16  110.21  3.000
 0UX  H22  C17  C16  109.95  3.000
 0UX  C18  C17  C16  109.52  3.000
 0UX  H24  C18  C20  109.72  3.000
 0UX  H24  C18  C19  109.33  3.000
 0UX  C20  C18  C19  109.35  3.000
 0UX  H24  C18  C17  109.64  3.000
 0UX  C19  C18  C17  109.33  3.000
 0UX  C20  C18  C17  109.47  3.000
 0UX  H26  C19  H25  106.74  3.000
 0UX  H26  C19  C18  109.90  3.000
 0UX  H25  C19  C18  110.01  3.000
 0UX  H26  C19  C14  109.47  3.000
 0UX  H25  C19  C14  109.80  3.000
 0UX  C18  C19  C14  110.83  3.000
 0UX  H28  C20  H27  106.83  3.000
 0UX  H28  C20  C23  110.25  3.000
 0UX  H27  C20  C23  110.01  3.000
 0UX  H28  C20  C18  110.31  3.000
 0UX  H27  C20  C18  110.11  3.000
 0UX  C23  C20  C18  109.31  3.000
 0UX  H30  C21  H29  106.63  3.000
 0UX  H30  C21  C23  109.96  3.000
 0UX  H29  C21  C23  108.98  3.000
 0UX  H30  C21  C14  109.61  3.000
 0UX  H29  C21  C14  110.99  3.000
 0UX  C23  C21  C14  110.59  3.000
 0UX  H32  C22  H31  106.62  3.000
 0UX  H32  C22  C23  110.01  3.000
 0UX  H31  C22  C23  110.14  3.000
 0UX  H32  C22  C16  110.38  3.000
 0UX  H31  C22  C16  110.14  3.000
 0UX  C23  C22  C16  109.51  3.000
 0UX  H33  C23  C22  109.67  3.000
 0UX  H33  C23  C21  109.19  3.000
 0UX  C22  C23  C21  109.30  3.000
 0UX  H33  C23  C20  109.54  3.000
 0UX  C21  C23  C20  109.51  3.000
 0UX  C22  C23  C20  109.61  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
 0UX  CONST_01  N5   C6   C5   C2    180.00   0.0  0
 0UX  CONST_02  C7   C6   C5   C2      0.00   0.0  0
 0UX  CONST_03  C7   C8   C3   C2      0.00   0.0  0
 0UX  CONST_04  N7   C7   C8   C3    180.00   0.0  0
 0UX  CONST_05  C6   C7   C8   C3      0.00   0.0  0
 0UX  CONST_06  C6   C5   C2   C3      0.00   0.0  0
 0UX  CONST_07  C12  N5   C6   C5    180.00   0.0  0
 0UX  CONST_08  N7   C7   C6   C5    180.00   0.0  0
 0UX  CONST_09  C8   C7   C6   C5      0.00   0.0  0
 0UX  CONST_10  C8   C3   C2   C5      0.00   0.0  0
 0UX  CONST_11  N7   C12  N5   C6      0.00   0.0  0
 0UX  CONST_12  C12  N7   C7   C6      0.00   0.0  0
 0UX  CONST_13  N5   C12  N7   C7      0.00   0.0  0
 0UX  CONST_14  C12  N5   C6   C7      0.00   0.0  0
 0UX  CONST_15  C12  N7   C7   C8    180.00   0.0  0
 0UX  CONST_16  N5   C6   C7   C8    180.00   0.0  0
 0UX  CONST_17  N7   C7   C6   N5      0.00   0.0  0
 0UX  CONST_18  C3   N2   C4   N1      0.00   0.0  0
 0UX  CONST_19  N2   C4   N1   C1      0.00   0.0  0
 0UX  CONST_20  C4   N1   C1   C2      0.00   0.0  0
 0UX  CONST_21  C9   C8   C3   C2    180.00   0.0  0
 0UX  CONST_22  C9   C8   C3   N2      0.00   0.0  0
 0UX  CONST_23  N6   C12  N5   C6    180.00   0.0  0
 0UX  CONST_24  C9   C8   C7   C6    180.00   0.0  0
 0UX  CONST_25  N6   C12  N7   C7    180.00   0.0  0
 0UX  CONST_26  N7   C7   C8   C9      0.00   0.0  0
 0UX  CONST_27  N3   C4   N1   C1    180.00   0.0  0
 0UX  CONST_28  C4   N1   C1   O1    180.00   0.0  0
 0UX  CONST_29  N3   C4   N2   C3    180.00   0.0  0
 0UX  CONST_30  H4   C5   C2   C1      0.00   0.0  0
 0UX  CONST_31  H13  N5   C6   C5      0.00   0.0  0
 0UX  CONST_32  H1   N1   C1   C2    180.00   0.0  0
 0UX  CONST_33  C13  N6   C12  N5      0.00   0.0  0
 0UX  CONST_34  N7   C12  N6   C13   180.00   0.0  0
 0UX  CONST_35  H14  N6   C12  N5    180.00   0.0  0
 0UX  CONST_36  H2   N3   C4   N1    180.00   0.0  0
 0UX  Var_01    C10  C9   C8   C3    -78.77  30.0  2
 0UX  Var_02    N4   C10  C9   C8   -179.52  30.0  1
 0UX  Var_03    C14  C11  N4   C10   176.85  30.0  3
 0UX  Var_04    H15  C13  N6   C12   -61.83  30.0  3
 0UX  Var_05    C11  N4   C10  C9   -175.10  30.0  1

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
 0UX  chir_01  C14  C19  C15  C11  negativ
 0UX  chir_02  C16  C15  C22  C17  negativ
 0UX  chir_03  C18  C17  C20  C19  negativ
 0UX  chir_04  C23  C21  C20  C22  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
 0UX  plan-1  N1   0.020
 0UX  plan-1  C1   0.020
 0UX  plan-1  O1   0.020
 0UX  plan-1  C2   0.020
 0UX  plan-1  C3   0.020
 0UX  plan-1  N2   0.020
 0UX  plan-1  C4   0.020
 0UX  plan-1  N3   0.020
 0UX  plan-1  C5   0.020
 0UX  plan-1  C6   0.020
 0UX  plan-1  C7   0.020
 0UX  plan-1  C8   0.020
 0UX  plan-1  C9   0.020
 0UX  plan-1  N5   0.020
 0UX  plan-1  C12  0.020
 0UX  plan-1  N6   0.020
 0UX  plan-1  N7   0.020
 0UX  plan-1  H1   0.020
 0UX  plan-1  H2   0.020
 0UX  plan-1  H3   0.020
 0UX  plan-1  H4   0.020
 0UX  plan-1  H13  0.020
 0UX  plan-2  C12  0.020
 0UX  plan-2  N6   0.020
 0UX  plan-2  C13  0.020
 0UX  plan-2  H14  0.020

