# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 11:42:29 2021
#   Inital geometry file: a 141 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOc1ccc2Nc3ncnc4[nH]cc(CNCCCN(C)C(=O)COc1c2)c34
#
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
 Q7Q  Q7Q  'None                     '  ligand  60  32  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q7Q
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
 Q7Q  O3   O  O2    0  -0.461  27.9526  29.9340  13.5452
 Q7Q  C4   C  CR6   0   0.294  29.8964  28.7676  12.9664
 Q7Q  C5   C  CR16  0  -0.372  30.9239  28.5332  12.0710
 Q7Q  C6   C  CR16  0  -0.335  31.0486  29.2505  10.8791
 Q7Q  N1   N  NT    0  -0.450  26.6966  33.2468  12.7847
 Q7Q  C7   C  CR6   0   0.394  30.1296  30.2452  10.5784
 Q7Q  C8   C  CR16  0  -0.514  29.0991  30.5002  11.4964
 Q7Q  N2   N  NH1   0  -0.631  28.0452  32.9477   8.7619
 Q7Q  C9   C  CR6   0   0.344  28.9597  29.7727  12.6596
 Q7Q  C10  C  CH2   0  -0.335  26.9243  30.8302  13.2157
 Q7Q  C11  C  C     0   0.495  27.3685  32.2791  13.4393
 Q7Q  C12  C  CH3   0  -0.540  26.9674  34.6424  13.0811
 Q7Q  N3   N  NR15  0  -0.664  31.0308  32.7417   5.2594
 Q7Q  C13  C  CH2   0  -0.341  25.6817  33.0013  11.7645
 Q7Q  C14  C  CH2   0  -0.486  26.2331  32.6398  10.3835
 Q7Q  C15  C  CH2   0  -0.253  27.3352  33.5600   9.8766
 Q7Q  N4   N  N     0  -0.452  32.2510  30.7780   5.9071
 Q7Q  C1   C  CH3   0  -0.396  29.9123  27.1155  18.0977
 Q7Q  O1   O  O2    0  -0.483  30.2951  27.5762  16.8273
 Q7Q  C2   C  CH2   0  -0.159  30.2336  26.5728  15.8491
 Q7Q  C3   C  CH2   0  -0.217  30.6473  27.1381  14.5162
 Q7Q  O2   O  O2    0  -0.467  29.6967  28.1092  14.1267
 Q7Q  C16  C  CH2   0  -0.382  28.9996  33.8495   8.1290
 Q7Q  C17  C  CR5   0  -0.034  29.8555  33.1460   7.1272
 Q7Q  C18  C  CR15  0  -0.060  30.1221  33.5762   5.8587
 Q7Q  C19  C  CR56  0   0.482  31.3694  31.7595   6.1251
 Q7Q  C20  C  CR16  0   0.045  32.3939  29.9836   6.9458
 Q7Q  N5   N  N     0  -0.489  31.7549  30.0319   8.1161
 Q7Q  C21  C  CR6   0   0.470  30.8544  30.9924   8.3122
 Q7Q  N6   N  NH1   0  -0.812  30.1195  31.0528   9.4440
 Q7Q  C22  C  CR56  0  -0.125  30.6454  31.9616   7.3055
 Q7Q  H1   H  HCR6  0   0.281  31.6606  27.7667  12.2714
 Q7Q  H2   H  HCR6  0   0.278  31.8528  29.0178  10.2011
 Q7Q  H3   H  HCR6  0   0.269  28.4072  31.2979  11.2703
 Q7Q  H4   H  HNH1  0   0.363  27.3849  32.6189   8.0660
 Q7Q  H6   H  HCH2  0   0.255  26.5396  30.6270  12.2136
 Q7Q  H7   H  HCH2  0   0.313  26.1066  30.6275  13.9123
 Q7Q  H8   H  HCH3  0   0.263  27.7388  34.7273  13.8384
 Q7Q  H9   H  HCH3  0   0.243  27.3016  35.1737  12.1891
 Q7Q  H10  H  HCH3  0   0.252  26.0622  35.1295  13.4459
 Q7Q  H11  H  HNR5  0   0.413  31.3932  32.8467   4.3257
 Q7Q  H12  H  HCH2  0   0.274  25.0863  33.9117  11.6963
 Q7Q  H13  H  HCH2  0   0.277  24.9884  32.2251  12.0925
 Q7Q  H14  H  HCH2  0   0.263  25.3944  32.6429   9.6826
 Q7Q  H15  H  HCH2  0   0.228  26.6061  31.6123  10.3869
 Q7Q  H16  H  HCH2  0   0.225  28.0752  33.7332  10.6637
 Q7Q  H17  H  HCH2  0   0.227  26.9136  34.5412   9.6164
 Q7Q  H18  H  HCH3  0   0.235  30.0011  27.9456  18.7975
 Q7Q  H19  H  HCH3  0   0.205  28.8750  26.7604  18.1117
 Q7Q  H20  H  HCH3  0   0.204  30.5512  26.2965  18.4495
 Q7Q  H21  H  HCH2  0   0.210  29.2230  26.1452  15.7785
 Q7Q  H22  H  HCH2  0   0.213  30.9125  25.7416  16.0861
 Q7Q  H23  H  HCH2  0   0.230  30.6943  26.3189  13.7898
 Q7Q  H24  H  HCH2  0   0.229  31.6489  27.5791  14.5841
 Q7Q  H25  H  HCH2  0   0.245  29.6291  34.2616   8.9249
 Q7Q  H26  H  HCH2  0   0.240  28.5113  34.7098   7.6530
 Q7Q  H27  H  HCR5  0   0.291  29.7342  34.4341   5.3332
 Q7Q  H28  H  HCR6  0   0.245  33.1136  29.1783   6.8427
 Q7Q  H29  H  HNH1  0   0.447  29.3109  31.6890   9.3621
 Q7Q  O4   O  O     0  -0.482  28.2687  32.4988  14.2337

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
 Q7Q  N3   C18  aromatic  1.372  0.020  1.372
 Q7Q  N3   C19  aromatic  1.352  0.020  1.352
 Q7Q  C18  C17  single    1.366  0.020  1.366
 Q7Q  N4   C19  aromatic  1.337  0.020  1.337
 Q7Q  N4   C20  aromatic  1.315  0.020  1.315
 Q7Q  C19  C22  single    1.399  0.020  1.399
 Q7Q  C17  C22  aromatic  1.435  0.020  1.435
 Q7Q  C17  C16  single    1.494  0.020  1.494
 Q7Q  C20  N5   aromatic  1.334  0.020  1.334
 Q7Q  C22  C21  aromatic  1.413  0.020  1.413
 Q7Q  C16  N2   single    1.458  0.020  1.458
 Q7Q  N5   C21  single    1.331  0.020  1.331
 Q7Q  C21  N6   single    1.351  0.020  1.351
 Q7Q  N2   C15  single    1.457  0.020  1.457
 Q7Q  N6   C7   single    1.393  0.020  1.393
 Q7Q  C15  C14  single    1.523  0.020  1.523
 Q7Q  C14  C13  single    1.530  0.020  1.530
 Q7Q  C7   C6   single    1.387  0.020  1.387
 Q7Q  C7   C8   aromatic  1.403  0.020  1.403
 Q7Q  C6   C5   aromatic  1.397  0.020  1.397
 Q7Q  C8   C9   aromatic  1.379  0.020  1.379
 Q7Q  C13  N1   single    1.460  0.020  1.460
 Q7Q  C5   C4   aromatic  1.383  0.020  1.383
 Q7Q  C9   C4   single    1.408  0.020  1.408
 Q7Q  C9   O3   single    1.351  0.020  1.351
 Q7Q  C4   O2   single    1.349  0.020  1.349
 Q7Q  N1   C12  single    1.452  0.020  1.452
 Q7Q  N1   C11  single    1.348  0.020  1.348
 Q7Q  C10  O3   single    1.403  0.020  1.403
 Q7Q  C10  C11  single    1.532  0.020  1.532
 Q7Q  C11  O4   double    1.221  0.020  1.221
 Q7Q  O2   C3   single    1.414  0.020  1.414
 Q7Q  C3   C2   single    1.506  0.020  1.506
 Q7Q  C2   O1   single    1.403  0.020  1.403
 Q7Q  O1   C1   single    1.405  0.020  1.405
 Q7Q  C5   H1   single    0.930  0.020  1.080
 Q7Q  C6   H2   single    0.930  0.020  1.080
 Q7Q  C8   H3   single    0.930  0.020  1.080
 Q7Q  N2   H4   single    0.890  0.020  1.040
 Q7Q  C10  H6   single    0.970  0.020  1.090
 Q7Q  C10  H7   single    0.970  0.020  1.090
 Q7Q  C12  H8   single    0.970  0.020  1.090
 Q7Q  C12  H9   single    0.970  0.020  1.090
 Q7Q  C12  H10  single    0.970  0.020  1.090
 Q7Q  N3   H11  single    0.860  0.020  1.020
 Q7Q  C13  H12  single    0.970  0.020  1.090
 Q7Q  C13  H13  single    0.970  0.020  1.090
 Q7Q  C14  H14  single    0.970  0.020  1.090
 Q7Q  C14  H15  single    0.970  0.020  1.090
 Q7Q  C15  H16  single    0.970  0.020  1.090
 Q7Q  C15  H17  single    0.970  0.020  1.090
 Q7Q  C1   H18  single    0.970  0.020  1.090
 Q7Q  C1   H19  single    0.970  0.020  1.090
 Q7Q  C1   H20  single    0.970  0.020  1.090
 Q7Q  C2   H21  single    0.970  0.020  1.090
 Q7Q  C2   H22  single    0.970  0.020  1.090
 Q7Q  C3   H23  single    0.970  0.020  1.090
 Q7Q  C3   H24  single    0.970  0.020  1.090
 Q7Q  C16  H25  single    0.970  0.020  1.090
 Q7Q  C16  H26  single    0.970  0.020  1.090
 Q7Q  C18  H27  single    0.930  0.020  1.080
 Q7Q  C20  H28  single    0.930  0.020  1.080
 Q7Q  N6   H29  single    0.860  0.020  1.020

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
 Q7Q  C10  O3   C9   117.95  3.000
 Q7Q  O2   C4   C9   115.94  3.000
 Q7Q  O2   C4   C5   125.75  3.000
 Q7Q  C9   C4   C5   118.31  3.000
 Q7Q  H1   C5   C6   117.47  3.000
 Q7Q  H1   C5   C4   120.40  3.000
 Q7Q  C6   C5   C4   122.13  3.000
 Q7Q  H2   C6   C7   120.86  3.000
 Q7Q  H2   C6   C5   119.53  3.000
 Q7Q  C7   C6   C5   119.61  3.000
 Q7Q  C13  N1   C12  115.71  3.000
 Q7Q  C12  N1   C11  119.87  3.000
 Q7Q  C13  N1   C11  124.42  3.000
 Q7Q  N6   C7   C8   114.97  3.000
 Q7Q  C8   C7   C6   118.36  3.000
 Q7Q  N6   C7   C6   126.67  3.000
 Q7Q  H3   C8   C9   120.10  3.000
 Q7Q  H3   C8   C7   117.88  3.000
 Q7Q  C9   C8   C7   122.01  3.000
 Q7Q  H4   N2   C16  109.21  3.000
 Q7Q  H4   N2   C15  110.12  3.000
 Q7Q  C16  N2   C15  113.04  3.000
 Q7Q  C8   C9   C4   119.55  3.000
 Q7Q  C4   C9   O3   116.01  3.000
 Q7Q  C8   C9   O3   124.43  3.000
 Q7Q  H7   C10  H6   106.66  3.000
 Q7Q  H7   C10  C11  107.42  3.000
 Q7Q  H6   C10  C11  114.33  3.000
 Q7Q  H7   C10  O3   106.26  3.000
 Q7Q  H6   C10  O3   110.77  3.000
 Q7Q  C11  C10  O3   110.93  3.000
 Q7Q  C10  C11  N1   117.63  3.000
 Q7Q  C10  C11  O4   118.63  3.000
 Q7Q  N1   C11  O4   123.68  3.000
 Q7Q  H10  C12  H9   108.08  3.000
 Q7Q  H10  C12  H8   108.77  3.000
 Q7Q  H9   C12  H8   108.37  3.000
 Q7Q  H10  C12  N1   110.04  3.000
 Q7Q  H9   C12  N1   111.00  3.000
 Q7Q  H8   C12  N1   110.51  3.000
 Q7Q  H11  N3   C19  125.39  3.000
 Q7Q  H11  N3   C18  125.45  3.000
 Q7Q  C19  N3   C18  109.15  3.000
 Q7Q  H13  C13  H12  105.42  3.000
 Q7Q  H13  C13  C14  109.40  3.000
 Q7Q  H12  C13  C14  109.74  3.000
 Q7Q  H13  C13  N1   110.56  3.000
 Q7Q  H12  C13  N1   106.44  3.000
 Q7Q  C14  C13  N1   114.83  3.000
 Q7Q  H15  C14  H14  105.46  3.000
 Q7Q  H15  C14  C15  108.79  3.000
 Q7Q  H14  C14  C15  109.88  3.000
 Q7Q  H15  C14  C13  110.01  3.000
 Q7Q  H14  C14  C13  107.55  3.000
 Q7Q  C15  C14  C13  114.73  3.000
 Q7Q  H17  C15  H16  106.76  3.000
 Q7Q  H17  C15  C14  109.92  3.000
 Q7Q  H16  C15  C14  110.23  3.000
 Q7Q  H17  C15  N2   112.40  3.000
 Q7Q  H16  C15  N2   106.70  3.000
 Q7Q  C14  C15  N2   110.71  3.000
 Q7Q  C20  N4   C19  112.72  3.000
 Q7Q  H20  C1   H19  107.77  3.000
 Q7Q  H20  C1   H18  108.40  3.000
 Q7Q  H19  C1   H18  108.40  3.000
 Q7Q  H20  C1   O1   112.10  3.000
 Q7Q  H19  C1   O1   112.06  3.000
 Q7Q  H18  C1   O1   107.99  3.000
 Q7Q  C2   O1   C1   112.60  3.000
 Q7Q  H22  C2   H21  106.70  3.000
 Q7Q  H22  C2   C3   107.76  3.000
 Q7Q  H21  C2   C3   109.98  3.000
 Q7Q  H22  C2   O1   111.32  3.000
 Q7Q  H21  C2   O1   111.30  3.000
 Q7Q  C3   C2   O1   109.68  3.000
 Q7Q  H24  C3   H23  107.61  3.000
 Q7Q  H24  C3   O2   110.79  3.000
 Q7Q  H23  C3   O2   111.08  3.000
 Q7Q  H24  C3   C2   110.31  3.000
 Q7Q  H23  C3   C2   108.54  3.000
 Q7Q  O2   C3   C2   108.49  3.000
 Q7Q  C3   O2   C4   118.21  3.000
 Q7Q  H26  C16  H25  106.02  3.000
 Q7Q  H26  C16  C17  109.46  3.000
 Q7Q  H25  C16  C17  109.59  3.000
 Q7Q  H26  C16  N2   112.45  3.000
 Q7Q  H25  C16  N2   107.07  3.000
 Q7Q  C17  C16  N2   112.02  3.000
 Q7Q  C22  C17  C18  105.55  3.000
 Q7Q  C22  C17  C16  128.38  3.000
 Q7Q  C18  C17  C16  125.90  3.000
 Q7Q  H27  C18  C17  129.28  3.000
 Q7Q  H27  C18  N3   120.63  3.000
 Q7Q  C17  C18  N3   110.09  3.000
 Q7Q  C22  C19  N4   125.77  3.000
 Q7Q  C22  C19  N3   107.79  3.000
 Q7Q  N4   C19  N3   126.43  3.000
 Q7Q  H28  C20  N5   115.33  3.000
 Q7Q  H28  C20  N4   116.44  3.000
 Q7Q  N5   C20  N4   128.22  3.000
 Q7Q  C21  N5   C20  118.64  3.000
 Q7Q  C22  C21  N6   119.06  3.000
 Q7Q  N6   C21  N5   121.58  3.000
 Q7Q  C22  C21  N5   119.34  3.000
 Q7Q  H29  N6   C21  112.78  3.000
 Q7Q  H29  N6   C7   115.33  3.000
 Q7Q  C21  N6   C7   130.74  3.000
 Q7Q  C21  C22  C19  115.17  3.000
 Q7Q  C21  C22  C17  137.41  3.000
 Q7Q  C19  C22  C17  107.41  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
 Q7Q  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 Q7Q  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 Q7Q  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 Q7Q  CONST_04  C8   C9   C4   C5      0.00   0.0  0
 Q7Q  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 Q7Q  CONST_06  C9   C4   C5   C6      0.00   0.0  0
 Q7Q  CONST_07  C22  C17  C18  N3      0.00   0.0  0
 Q7Q  CONST_08  C20  N4   C19  N3    180.00   0.0  0
 Q7Q  CONST_09  C17  C22  C19  N3      0.00   0.0  0
 Q7Q  CONST_10  C21  C22  C19  N3    180.00   0.0  0
 Q7Q  CONST_11  C18  N3   C19  N4    180.00   0.0  0
 Q7Q  CONST_12  C17  C22  C19  N4    180.00   0.0  0
 Q7Q  CONST_13  C21  C22  C19  N4      0.00   0.0  0
 Q7Q  CONST_14  C21  N5   C20  N4      0.00   0.0  0
 Q7Q  CONST_15  C19  N3   C18  C17     0.00   0.0  0
 Q7Q  CONST_16  N5   C21  C22  C17   180.00   0.0  0
 Q7Q  CONST_17  C22  C19  N3   C18     0.00   0.0  0
 Q7Q  CONST_18  C19  C22  C17  C18     0.00   0.0  0
 Q7Q  CONST_19  C21  C22  C17  C18   180.00   0.0  0
 Q7Q  CONST_20  N5   C20  N4   C19     0.00   0.0  0
 Q7Q  CONST_21  N5   C21  C22  C19     0.00   0.0  0
 Q7Q  CONST_22  C22  C19  N4   C20     0.00   0.0  0
 Q7Q  CONST_23  C22  C21  N5   C20     0.00   0.0  0
 Q7Q  CONST_24  C13  N1   C11  C10     0.00   0.0  0
 Q7Q  CONST_25  O2   C4   C9   O3      0.00   0.0  0
 Q7Q  CONST_26  O2   C4   C5   C6    180.00   0.0  0
 Q7Q  CONST_27  O2   C4   C9   C8    180.00   0.0  0
 Q7Q  CONST_28  C13  N1   C11  O4    180.00   0.0  0
 Q7Q  CONST_29  C12  N1   C11  C10   180.00   0.0  0
 Q7Q  CONST_30  H3   C8   C9   O3      0.00   0.0  0
 Q7Q  CONST_31  H2   C6   C5   C4    180.00   0.0  0
 Q7Q  CONST_32  H1   C5   C6   C7    180.00   0.0  0
 Q7Q  CONST_33  H11  N3   C19  N4      0.00   0.0  0
 Q7Q  CONST_34  H27  C18  C17  C16     0.00   0.0  0
 Q7Q  CONST_35  H28  C20  N4   C19   180.00   0.0  0
 Q7Q  CONST_36  C12  N1   C11  O4      0.00   0.0  0
 Q7Q  Var_01    N1   C11  C10  O3    158.95  30.0  1
 Q7Q  Var_02    C21  N6   C7   C6      8.73  30.0  1
 Q7Q  Var_03    C15  C14  C13  N1    -48.34  30.0  1
 Q7Q  Var_04    C22  C21  N6   C7   -179.46  30.0  1
 Q7Q  Var_05    C18  C17  C16  N2    132.38  30.0  1
 Q7Q  Var_06    C13  C14  C15  N2    164.23  30.0  1
 Q7Q  Var_07    C11  C10  O3   C9    -77.76  30.0  1
 Q7Q  Var_08    C14  C13  N1   C11   -78.57  30.0  1
 Q7Q  Var_09    C16  N2   C15  C14   172.80  30.0  1
 Q7Q  Var_10    C17  C16  N2   C15   171.55  30.0  1
 Q7Q  Var_11    H8   C12  N1   C11     0.63  30.0  3
 Q7Q  Var_12    C2   C3   O2   C4    178.44  30.0  3
 Q7Q  Var_13    C3   C2   O1   C1    179.64  30.0  1
 Q7Q  Var_14    O2   C3   C2   O1    -65.06  30.0  1
 Q7Q  Var_15    H18  C1   O1   C2    179.20  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
 Q7Q  plan-1  N3   0.020
 Q7Q  plan-1  N4   0.020
 Q7Q  plan-1  C16  0.020
 Q7Q  plan-1  C17  0.020
 Q7Q  plan-1  C18  0.020
 Q7Q  plan-1  C19  0.020
 Q7Q  plan-1  C20  0.020
 Q7Q  plan-1  N5   0.020
 Q7Q  plan-1  C21  0.020
 Q7Q  plan-1  N6   0.020
 Q7Q  plan-1  C22  0.020
 Q7Q  plan-1  H11  0.020
 Q7Q  plan-1  H27  0.020
 Q7Q  plan-1  H28  0.020
 Q7Q  plan-2  O3   0.020
 Q7Q  plan-2  C4   0.020
 Q7Q  plan-2  C5   0.020
 Q7Q  plan-2  C6   0.020
 Q7Q  plan-2  C7   0.020
 Q7Q  plan-2  C8   0.020
 Q7Q  plan-2  C9   0.020
 Q7Q  plan-2  O2   0.020
 Q7Q  plan-2  N6   0.020
 Q7Q  plan-2  H1   0.020
 Q7Q  plan-2  H2   0.020
 Q7Q  plan-2  H3   0.020
 Q7Q  plan-3  N1   0.020
 Q7Q  plan-3  C10  0.020
 Q7Q  plan-3  C11  0.020
 Q7Q  plan-3  C12  0.020
 Q7Q  plan-3  C13  0.020
 Q7Q  plan-3  O4   0.020

