# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 07:52:23 2020
#   Inital geometry file: a 132 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[C@@H]5COCCOc(c3)c12
#
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
 C0Q  C0Q  'None                     '  ligand  56  31  .  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_C0Q
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
 C0Q  C1   C   CR6   0   0.202  -3.3334  -0.3490   0.2973
 C0Q  C2   C   CR6   0   0.108  -3.5147   1.0241   0.1319
 C0Q  C3   C   CR16  0  -0.491  -2.4323   1.8774   0.0227
 C0Q  C7   C   CH2   0  -0.243  -0.6006  -2.7794   0.2215
 C0Q  C8   C   CH2   0  -0.204  -0.0612  -2.7637  -1.2128
 C0Q  C9   C   CH2   0  -0.173   2.2274  -2.0871  -1.3550
 C0Q  C10  C   CH1   0  -0.167   2.7248  -1.5966   0.0115
 C0Q  C11  C   CH2   0  -0.310   3.4307  -2.6856   0.8234
 C0Q  C12  C   CH2   0  -0.323   5.5810  -1.8523   0.2510
 C0Q  C13  C   CH2   0  -0.310   4.9736  -0.7402  -0.5932
 C0Q  C14  C   CR6   0   0.672   3.0986   0.8018  -0.2646
 C0Q  C15  C   CR16  0   0.011   3.4138   3.0212  -0.5284
 C0Q  C16  C   CR6   0  -0.265   2.0738   3.2648  -0.3515
 C0Q  C19  C   CH2   0  -0.585  -5.6850   0.4730  -0.8483
 C0Q  C20  C   C     0   0.520  -5.6465  -0.8691  -0.1596
 C0Q  O2   O   O     0  -0.480  -6.6125  -1.6124  -0.1027
 C0Q  N    N   NT    0  -0.546  -4.4671  -1.1809   0.4478
 C0Q  C    C   CH3   0  -0.524  -4.4552  -2.3027   1.3794
 C0Q  C18  C   CH2   0  -0.503  -4.9262   1.5017  -0.0199
 C0Q  C4   C   CR6   0   0.411  -1.1316   1.3797   0.0883
 C0Q  N5   N   NH1   0  -0.787  -0.0960   2.3101  -0.0058
 C0Q  C17  C   CR6   0   0.648   1.2405   2.1426  -0.1467
 C0Q  N3   N   N     0  -0.497   3.9454   1.8080  -0.4953
 C0Q  N4   N   N     0  -0.550   1.7782   0.9365  -0.1039
 C0Q  N2   N   NT    0  -0.502   3.6088  -0.4525  -0.1715
 C0Q  N1   N   NH1   0  -0.579   4.7529  -3.0389   0.3500
 C0Q  O1   O   O2    0  -0.489   1.2941  -3.1415  -1.2728
 C0Q  O    O   O2    0  -0.478  -1.8935  -2.1999   0.2847
 C0Q  C6   C   CR6   0   0.424  -2.0292  -0.8581   0.2650
 C0Q  C5   C   CR16  0  -0.493  -0.9407   0.0077   0.2091
 C0Q  H4   H   HCR6  0   0.266  -2.6048   2.9373  -0.1256
 C0Q  H6   H   HCH2  0   0.272  -0.7250  -3.8062   0.5646
 C0Q  H7   H   HCH2  0   0.233   0.0824  -2.2913   0.9218
 C0Q  H9   H   HCH2  0   0.249  -0.6338  -3.4781  -1.8096
 C0Q  H8   H   HCH2  0   0.224  -0.2122  -1.7785  -1.6679
 C0Q  H11  H   HCH2  0   0.229   1.8054  -1.2361  -1.9042
 C0Q  H10  H   HCH2  0   0.229   3.0710  -2.4586  -1.9444
 C0Q  H    H   HCH1  0   0.264   1.8759  -1.2573   0.6031
 C0Q  H13  H   HCH2  0   0.241   3.5228  -2.3363   1.8563
 C0Q  H12  H   HCH2  0   0.247   2.7984  -3.5745   0.8483
 C0Q  H16  H   HCH2  0   0.247   6.5526  -2.1186  -0.1679
 C0Q  H15  H   HCH2  0   0.228   5.7600  -1.4763   1.2631
 C0Q  H17  H   HCH2  0   0.270   5.5731   0.1610  -0.4994
 C0Q  H18  H   HCH2  0   0.230   4.9900  -1.0271  -1.6521
 C0Q  H19  H   HCR6  0   0.285   4.0918   3.8489  -0.7083
 C0Q  H23  H   HCH2  0   0.277  -5.2319   0.3865  -1.8411
 C0Q  H24  H   HCH2  0   0.277  -6.7275   0.7533  -0.9906
 C0Q  H1   H   HCH3  0   0.249  -3.6729  -2.1514   2.1163
 C0Q  H3   H   HCH3  0   0.250  -5.4073  -2.3437   1.9035
 C0Q  H2   H   HCH3  0   0.242  -4.2918  -3.2578   0.8831
 C0Q  H21  H   HCH2  0   0.264  -5.4021   1.6179   0.9594
 C0Q  H22  H   HCH2  0   0.272  -4.9498   2.4793  -0.5003
 C0Q  H20  H   HNH1  0   0.410  -0.4127   3.2672  -0.0548
 C0Q  H25  H   HNH1  0   0.348   4.6930  -3.4956  -0.5528
 C0Q  H5   H   HCR6  0   0.326   0.0657  -0.3676   0.2216
 C0Q  CL   CL  CL    0  -0.121   1.4424   4.8726  -0.4158

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
 C0Q  CL   C16  single    1.729  0.020  1.729
 C0Q  C15  C16  aromatic  1.373  0.020  1.373
 C0Q  C15  N3   aromatic  1.325  0.020  1.325
 C0Q  C16  C17  single    1.413  0.020  1.413
 C0Q  N3   C14  single    1.335  0.020  1.335
 C0Q  C17  N5   single    1.354  0.020  1.354
 C0Q  C17  N4   aromatic  1.321  0.020  1.321
 C0Q  C14  N4   aromatic  1.337  0.020  1.337
 C0Q  C14  N2   single    1.357  0.020  1.357
 C0Q  C13  C12  single    1.523  0.020  1.523
 C0Q  C13  N2   single    1.457  0.020  1.457
 C0Q  N5   C4   single    1.395  0.020  1.395
 C0Q  C12  N1   single    1.450  0.020  1.450
 C0Q  N2   C10  single    1.457  0.020  1.457
 C0Q  C4   C3   single    1.394  0.020  1.394
 C0Q  C4   C5   aromatic  1.391  0.020  1.391
 C0Q  C3   C2   aromatic  1.383  0.020  1.383
 C0Q  C10  C11  single    1.531  0.020  1.531
 C0Q  C10  C9   single    1.535  0.020  1.535
 C0Q  N1   C11  single    1.448  0.020  1.448
 C0Q  C5   C6   aromatic  1.392  0.020  1.392
 C0Q  C2   C18  single    1.498  0.020  1.498
 C0Q  C2   C1   aromatic  1.395  0.020  1.395
 C0Q  C18  C19  single    1.523  0.020  1.523
 C0Q  C9   O1   single    1.411  0.020  1.411
 C0Q  C19  C20  single    1.509  0.020  1.509
 C0Q  C6   C1   single    1.400  0.020  1.400
 C0Q  C6   O    single    1.349  0.020  1.349
 C0Q  O1   C8   single    1.408  0.020  1.408
 C0Q  C1   N    single    1.414  0.020  1.414
 C0Q  O    C7   single    1.418  0.020  1.418
 C0Q  C20  N    single    1.363  0.020  1.363
 C0Q  C20  O2   double    1.220  0.020  1.220
 C0Q  N    C    single    1.458  0.020  1.458
 C0Q  C7   C8   single    1.532  0.020  1.532
 C0Q  C3   H4   single    0.930  0.020  1.080
 C0Q  C7   H6   single    0.970  0.020  1.090
 C0Q  C7   H7   single    0.970  0.020  1.090
 C0Q  C8   H9   single    0.970  0.020  1.090
 C0Q  C8   H8   single    0.970  0.020  1.090
 C0Q  C9   H11  single    0.970  0.020  1.090
 C0Q  C9   H10  single    0.970  0.020  1.090
 C0Q  C10  H    single    0.970  0.020  1.090
 C0Q  C11  H13  single    0.970  0.020  1.090
 C0Q  C11  H12  single    0.970  0.020  1.090
 C0Q  C12  H16  single    0.970  0.020  1.090
 C0Q  C12  H15  single    0.970  0.020  1.090
 C0Q  C13  H17  single    0.970  0.020  1.090
 C0Q  C13  H18  single    0.970  0.020  1.090
 C0Q  C15  H19  single    0.930  0.020  1.080
 C0Q  C19  H23  single    0.970  0.020  1.090
 C0Q  C19  H24  single    0.970  0.020  1.090
 C0Q  C    H1   single    0.970  0.020  1.090
 C0Q  C    H3   single    0.970  0.020  1.090
 C0Q  C    H2   single    0.970  0.020  1.090
 C0Q  C18  H21  single    0.970  0.020  1.090
 C0Q  C18  H22  single    0.970  0.020  1.090
 C0Q  N5   H20  single    0.860  0.020  1.020
 C0Q  N1   H25  single    0.890  0.020  1.040
 C0Q  C5   H5   single    0.930  0.020  1.080

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
 C0Q  C6   C1   N    122.35  3.000
 C0Q  N    C1   C2   119.18  3.000
 C0Q  C6   C1   C2   118.44  3.000
 C0Q  C18  C2   C3   122.20  3.000
 C0Q  C18  C2   C1   116.64  3.000
 C0Q  C3   C2   C1   121.01  3.000
 C0Q  H4   C3   C4   120.26  3.000
 C0Q  H4   C3   C2   119.32  3.000
 C0Q  C4   C3   C2   120.42  3.000
 C0Q  H7   C7   H6   106.88  3.000
 C0Q  H7   C7   O    111.02  3.000
 C0Q  H6   C7   O    105.48  3.000
 C0Q  H7   C7   C8   112.03  3.000
 C0Q  H6   C7   C8   110.15  3.000
 C0Q  O    C7   C8   111.00  3.000
 C0Q  H8   C8   H9   106.78  3.000
 C0Q  H8   C8   O1   110.86  3.000
 C0Q  H9   C8   O1   107.79  3.000
 C0Q  H8   C8   C7   110.45  3.000
 C0Q  H9   C8   C7   108.66  3.000
 C0Q  O1   C8   C7   112.08  3.000
 C0Q  H10  C9   H11  106.88  3.000
 C0Q  H10  C9   O1   106.72  3.000
 C0Q  H11  C9   O1   110.76  3.000
 C0Q  H10  C9   C10  109.77  3.000
 C0Q  H11  C9   C10  108.81  3.000
 C0Q  O1   C9   C10  113.67  3.000
 C0Q  H    C10  N2   107.25  3.000
 C0Q  H    C10  C11  107.04  3.000
 C0Q  N2   C10  C11  110.20  3.000
 C0Q  H    C10  C9   109.31  3.000
 C0Q  C11  C10  C9   113.23  3.000
 C0Q  N2   C10  C9   109.61  3.000
 C0Q  H12  C11  H13  106.70  3.000
 C0Q  H12  C11  N1   109.74  3.000
 C0Q  H13  C11  N1   108.04  3.000
 C0Q  H12  C11  C10  108.93  3.000
 C0Q  H13  C11  C10  108.20  3.000
 C0Q  N1   C11  C10  114.91  3.000
 C0Q  H15  C12  H16  107.05  3.000
 C0Q  H15  C12  N1   108.14  3.000
 C0Q  H16  C12  N1   109.57  3.000
 C0Q  H15  C12  C13  109.09  3.000
 C0Q  H16  C12  C13  108.71  3.000
 C0Q  N1   C12  C13  114.05  3.000
 C0Q  H18  C13  H17  106.97  3.000
 C0Q  H18  C13  N2   110.18  3.000
 C0Q  H17  C13  N2   109.15  3.000
 C0Q  H18  C13  C12  109.76  3.000
 C0Q  H17  C13  C12  109.75  3.000
 C0Q  N2   C13  C12  110.94  3.000
 C0Q  N2   C14  N4   117.14  3.000
 C0Q  N2   C14  N3   118.03  3.000
 C0Q  N4   C14  N3   124.83  3.000
 C0Q  H19  C15  N3   116.86  3.000
 C0Q  H19  C15  C16  119.73  3.000
 C0Q  N3   C15  C16  123.41  3.000
 C0Q  CL   C16  C17  121.92  3.000
 C0Q  C17  C16  C15  116.96  3.000
 C0Q  CL   C16  C15  121.10  3.000
 C0Q  H24  C19  H23  107.34  3.000
 C0Q  H24  C19  C18  111.97  3.000
 C0Q  H23  C19  C18  109.90  3.000
 C0Q  H24  C19  C20  108.24  3.000
 C0Q  H23  C19  C20  109.45  3.000
 C0Q  C18  C19  C20  109.86  3.000
 C0Q  N    C20  O2   121.67  3.000
 C0Q  O2   C20  C19  122.88  3.000
 C0Q  N    C20  C19  115.41  3.000
 C0Q  C    N    C20  117.89  3.000
 C0Q  C    N    C1   120.93  3.000
 C0Q  C20  N    C1   120.78  3.000
 C0Q  H2   C    H3   108.54  3.000
 C0Q  H2   C    H1   108.89  3.000
 C0Q  H3   C    H1   108.00  3.000
 C0Q  H2   C    N    112.64  3.000
 C0Q  H3   C    N    109.25  3.000
 C0Q  H1   C    N    109.41  3.000
 C0Q  H22  C18  H21  106.85  3.000
 C0Q  H22  C18  C19  110.81  3.000
 C0Q  H21  C18  C19  109.97  3.000
 C0Q  H22  C18  C2   110.57  3.000
 C0Q  H21  C18  C2   110.66  3.000
 C0Q  C19  C18  C2   108.01  3.000
 C0Q  C5   C4   N5   124.19  3.000
 C0Q  C5   C4   C3   118.97  3.000
 C0Q  N5   C4   C3   116.82  3.000
 C0Q  H20  N5   C17  114.95  3.000
 C0Q  H20  N5   C4   113.75  3.000
 C0Q  C17  N5   C4   131.07  3.000
 C0Q  N4   C17  N5   120.74  3.000
 C0Q  N4   C17  C16  119.32  3.000
 C0Q  N5   C17  C16  119.93  3.000
 C0Q  C15  N3   C14  116.10  3.000
 C0Q  C17  N4   C14  119.34  3.000
 C0Q  C14  N2   C13  120.98  3.000
 C0Q  C13  N2   C10  116.71  3.000
 C0Q  C14  N2   C10  120.40  3.000
 C0Q  H25  N1   C12  109.97  3.000
 C0Q  H25  N1   C11  110.32  3.000
 C0Q  C12  N1   C11  110.12  3.000
 C0Q  C9   O1   C8   116.02  3.000
 C0Q  C6   O    C7   119.84  3.000
 C0Q  C5   C6   O    122.73  3.000
 C0Q  O    C6   C1   117.06  3.000
 C0Q  C5   C6   C1   120.21  3.000
 C0Q  H5   C5   C6   120.99  3.000
 C0Q  H5   C5   C4   118.32  3.000
 C0Q  C6   C5   C4   120.65  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
 C0Q  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 C0Q  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 C0Q  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 C0Q  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 C0Q  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 C0Q  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 C0Q  CONST_07  C16  C15  N3   C14     0.00   0.0  0
 C0Q  CONST_08  C16  C17  N4   C14     0.00   0.0  0
 C0Q  CONST_09  N4   C17  C16  C15     0.00   0.0  0
 C0Q  CONST_10  N4   C14  N3   C15     0.00   0.0  0
 C0Q  CONST_11  N3   C15  C16  C17     0.00   0.0  0
 C0Q  CONST_12  N3   C14  N4   C17     0.00   0.0  0
 C0Q  CONST_13  C19  C20  N    C1      0.00   0.0  0
 C0Q  CONST_14  CL   C16  C17  N5      0.00   0.0  0
 C0Q  CONST_15  N3   C15  C16  CL    180.00   0.0  0
 C0Q  CONST_16  N4   C17  C16  CL    180.00   0.0  0
 C0Q  CONST_17  O2   C20  N    C1    180.00   0.0  0
 C0Q  CONST_18  C    N    C20  C19   180.00   0.0  0
 C0Q  CONST_19  H4   C3   C2   C1    180.00   0.0  0
 C0Q  CONST_20  H5   C5   C6   C1    180.00   0.0  0
 C0Q  CONST_21  H19  C15  N3   C14   180.00   0.0  0
 C0Q  CONST_22  C    N    C20  O2      0.00   0.0  0
 C0Q  Var_01    C19  C18  C2   C1    -37.52  30.0  1
 C0Q  Var_02    C20  C19  C18  C2     59.12  30.0  1
 C0Q  Var_03    C20  N    C1   C2     31.43  30.0  1
 C0Q  Var_04    C17  N5   C4   C3   -170.45  30.0  1
 C0Q  Var_05    C5   C6   O    C7     -1.22  30.0  1
 C0Q  Var_06    C10  C9   O1   C8     90.84  30.0  1
 C0Q  Var_07    N3   C14  N2   C10  -176.87  30.0  1
 C0Q  Var_08    C12  C13  N2   C10   -47.68  30.0  3
 C0Q  Var_09    C12  N1   C11  C10    54.06  30.0  1
 C0Q  Var_10    C13  C12  N1   C11   -54.21  30.0  1
 C0Q  Var_11    C4   N5   C17  C16   173.73  30.0  1
 C0Q  Var_12    C18  C19  C20  N     -38.51  30.0  1
 C0Q  Var_13    N1   C12  C13  N2     50.83  30.0  1
 C0Q  Var_14    O    C7   C8   O1    170.87  30.0  1
 C0Q  Var_15    H9   C8   O1   C9    141.48  30.0  1
 C0Q  Var_16    H1   C    N    C1     20.37  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
 C0Q  chir_01  C10  N2  C11  C9  positiv

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
 C0Q  plan-1  C1   0.020
 C0Q  plan-1  C2   0.020
 C0Q  plan-1  C3   0.020
 C0Q  plan-1  N    0.020
 C0Q  plan-1  C18  0.020
 C0Q  plan-1  C4   0.020
 C0Q  plan-1  N5   0.020
 C0Q  plan-1  O    0.020
 C0Q  plan-1  C6   0.020
 C0Q  plan-1  C5   0.020
 C0Q  plan-1  H4   0.020
 C0Q  plan-1  H5   0.020
 C0Q  plan-2  C14  0.020
 C0Q  plan-2  C15  0.020
 C0Q  plan-2  C16  0.020
 C0Q  plan-2  N5   0.020
 C0Q  plan-2  C17  0.020
 C0Q  plan-2  N3   0.020
 C0Q  plan-2  N4   0.020
 C0Q  plan-2  N2   0.020
 C0Q  plan-2  H19  0.020
 C0Q  plan-2  CL   0.020
 C0Q  plan-3  C1   0.020
 C0Q  plan-3  C19  0.020
 C0Q  plan-3  C20  0.020
 C0Q  plan-3  O2   0.020
 C0Q  plan-3  N    0.020
 C0Q  plan-3  C    0.020

