# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 17:58:40 2022
#   Inital geometry file: a 234 line input string
#   Ligand name: 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(OC)c1c2cc(nn2c3ccc(cc3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC4(C5CC6CC(C5)CC4C6)C(O)=O
#
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
 Q6N  Q6N  '2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid'  ligand  100  50  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q6N
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
 Q6N  O5   O  O      0  -0.575  -26.6344   4.4338  -12.3889
 Q6N  C38  C  C      0   0.433  -26.2189   3.9446  -13.4543
 Q6N  O4   O  OC    -1  -0.601  -25.2037   3.2369  -13.6011
 Q6N  C28  C  CT     0   0.065  -27.0064   4.2394  -14.7853
 Q6N  C36  C  CH1    0  -0.288  -27.3844   2.9116  -15.4799
 Q6N  C37  C  CH2    0  -0.424  -28.0286   3.1701  -16.8484
 Q6N  C31  C  CH1    0  -0.235  -29.2954   4.0064  -16.6763
 Q6N  C30  C  CH2    0  -0.415  -28.9391   5.3261  -15.9860
 Q6N  C35  C  CH2    0  -0.427  -28.3830   2.1346  -14.6177
 Q6N  C33  C  CH1    0  -0.237  -29.6693   2.9448  -14.4496
 Q6N  C32  C  CH2    0  -0.420  -30.2900   3.2209  -15.8194
 Q6N  C34  C  CH2    0  -0.424  -29.3316   4.2733  -13.7777
 Q6N  C29  C  CH1    0  -0.242  -28.3075   5.0509  -14.6158
 Q6N  N4   N  NH1    0  -0.685  -26.0589   4.9123  -15.6798
 Q6N  C27  C  C      0   0.517  -25.4568   6.0867  -15.4658
 Q6N  O3   O  O      0  -0.491  -25.7394   6.8860  -14.5811
 Q6N  C10  C  CR5    0   0.148  -24.3478   6.4002  -16.4034
 Q6N  C9   C  CR15   0  -0.542  -23.5662   7.5654  -16.4022
 Q6N  N    N  N      0  -0.305  -23.9379   5.5520  -17.3305
 Q6N  N1   N  NR5    0  -0.431  -22.9173   6.1475  -17.9312
 Q6N  C8   C  CR5    0   0.470  -22.6370   7.3685  -17.3949
 Q6N  C7   C  CR6    0  -0.241  -21.5050   8.1937  -17.8290
 Q6N  C5   C  CR6    0   0.406  -20.1952   7.7348  -17.6354
 Q6N  O1   O  O2     0  -0.461  -20.0837   6.5496  -17.0192
 Q6N  C6   C  CH3    0  -0.445  -18.8182   5.9212  -16.9684
 Q6N  C4   C  CR16   0  -0.403  -19.1089   8.4966  -18.0587
 Q6N  C3   C  CR16   0  -0.228  -19.3464   9.7301  -18.6433
 Q6N  C2   C  CR16   0  -0.402  -20.6284  10.2244  -18.8193
 Q6N  C1   C  CR6    0   0.404  -21.7133   9.4526  -18.4063
 Q6N  O    O  O2     0  -0.465  -22.9935   9.8299  -18.5430
 Q6N  C    C  CH3    0  -0.442  -23.2812  11.0345  -19.2268
 Q6N  C11  C  CR6    0   0.227  -22.1694   5.4501  -18.9165
 Q6N  C16  C  CR16   0  -0.217  -21.5027   4.2990  -18.5101
 Q6N  C15  C  CR16   0  -0.316  -20.7117   3.6012  -19.3999
 Q6N  C14  C  CR6    0  -0.042  -20.5555   4.0855  -20.6950
 Q6N  C13  C  CR16   0  -0.340  -21.2614   5.2073  -21.0985
 Q6N  C12  C  CR6    0   0.188  -22.0973   5.9087  -20.2297
 Q6N  C24  C  CH1    0  -0.329  -22.9168   7.0632  -20.7588
 Q6N  C26  C  CH3    0  -0.636  -24.0866   6.5274  -21.5877
 Q6N  C25  C  CH3    0  -0.663  -22.0747   8.0463  -21.5705
 Q6N  C17  C  C      0   0.509  -19.6861   3.3451  -21.6618
 Q6N  O2   O  O      0  -0.481  -19.9848   2.2101  -22.0069
 Q6N  N2   N  NT     0  -0.436  -18.5994   3.9917  -22.1255
 Q6N  C18  C  CH3    0  -0.531  -17.7675   3.3200  -23.1058
 Q6N  C19  C  CH2    0  -0.308  -18.0369   5.1828  -21.5061
 Q6N  C20  C  CH2    0  -0.451  -18.1687   6.4399  -22.3546
 Q6N  C21  C  CH2    0  -0.264  -17.4974   7.6194  -21.6640
 Q6N  N3   N  NT     0  -0.404  -17.4015   8.8059  -22.4943
 Q6N  C23  C  CH3    0  -0.530  -18.6915   9.4047  -22.7605
 Q6N  C22  C  CH3    0  -0.523  -16.5065   9.7782  -21.9057
 Q6N  H47  H  HCH1   0   0.227  -26.4745   2.3183  -15.6061
 Q6N  H48  H  HCH2   0   0.222  -28.2736   2.2089  -17.3122
 Q6N  H49  H  HCH2   0   0.223  -27.3367   3.6654  -17.5356
 Q6N  H39  H  HCH1   0   0.216  -29.7367   4.2115  -17.6566
 Q6N  H37  H  HCH2   0   0.221  -28.2663   5.9095  -16.6199
 Q6N  H38  H  HCH2   0   0.215  -29.8419   5.9318  -15.8528
 Q6N  H45  H  HCH2   0   0.221  -28.6001   1.1750  -15.0978
 Q6N  H46  H  HCH2   0   0.227  -27.9525   1.9002  -13.6398
 Q6N  H42  H  HCH1   0   0.215  -30.3766   2.3854  -13.8293
 Q6N  H41  H  HCH2   0   0.215  -31.2201   3.7869  -15.7019
 Q6N  H40  H  HCH2   0   0.215  -30.5525   2.2814  -16.3176
 Q6N  H43  H  HCH2   0   0.208  -30.2386   4.8800  -13.6833
 Q6N  H44  H  HCH2   0   0.232  -28.9532   4.1081  -12.7704
 Q6N  H36  H  HCH1   0   0.220  -28.0863   5.9940  -14.1157
 Q6N  H35  H  HNH1   0   0.396  -25.6406   4.3386  -16.3972
 Q6N  H9   H  HCR5   0   0.267  -23.6517   8.4230  -15.7569
 Q6N  H6   H  HCH3   0   0.259  -18.9784   4.9461  -16.5153
 Q6N  H8   H  HCH3   0   0.235  -18.3951   5.7806  -17.9665
 Q6N  H7   H  HCH3   0   0.236  -18.1079   6.4812  -16.3553
 Q6N  H5   H  HCR6   0   0.278  -18.0921   8.1552  -17.9266
 Q6N  H4   H  HCR6   0   0.268  -18.5047  10.3253  -18.9732
 Q6N  H3   H  HCR6   0   0.278  -20.7648  11.1930  -19.2785
 Q6N  H    H  HCH3   0   0.260  -24.3647  11.1123  -19.2655
 Q6N  H2   H  HCH3   0   0.233  -22.8846  11.9067  -18.7017
 Q6N  H1   H  HCH3   0   0.232  -22.8907  11.0251  -20.2472
 Q6N  H12  H  HCR6   0   0.270  -21.5972   3.9625  -17.4862
 Q6N  H11  H  HCR6   0   0.264  -20.1886   2.7106  -19.0767
 Q6N  H10  H  HCR6   0   0.262  -21.1745   5.5413  -22.1252
 Q6N  H28  H  HCH1   0   0.253  -23.3394   7.6111  -19.9176
 Q6N  H33  H  HCH3   0   0.234  -24.7202   5.8626  -20.9996
 Q6N  H32  H  HCH3   0   0.233  -24.7057   7.3514  -21.9459
 Q6N  H34  H  HCH3   0   0.223  -23.7317   5.9734  -22.4587
 Q6N  H29  H  HCH3   0   0.238  -21.1750   8.3435  -21.0314
 Q6N  H31  H  HCH3   0   0.228  -21.7670   7.6235  -22.5286
 Q6N  H30  H  HCH3   0   0.239  -22.6500   8.9477  -21.7857
 Q6N  H13  H  HCH3   0   0.250  -18.3728   2.8606  -23.8838
 Q6N  H15  H  HCH3   0   0.249  -17.1124   4.0497  -23.5764
 Q6N  H14  H  HCH3   0   0.241  -17.1451   2.5477  -22.6477
 Q6N  H17  H  HCH2   0   0.255  -16.9797   4.9830  -21.3062
 Q6N  H16  H  HCH2   0   0.270  -18.5014   5.3417  -20.5328
 Q6N  H19  H  HCH2   0   0.235  -19.2273   6.6407  -22.5315
 Q6N  H18  H  HCH2   0   0.231  -17.7044   6.2873  -23.3331
 Q6N  H21  H  HCH2   0   0.225  -16.4789   7.3255  -21.3925
 Q6N  H20  H  HCH2   0   0.199  -18.0200   7.8315  -20.7140
 Q6N  H25  H  HCH3   0   0.236  -19.3532   8.7042  -23.2695
 Q6N  H27  H  HCH3   0   0.191  -19.2046   9.7462  -21.8464
 Q6N  H26  H  HCH3   0   0.233  -18.5699  10.2694  -23.4147
 Q6N  H23  H  HCH3   0   0.231  -15.5163   9.3429  -21.7621
 Q6N  H22  H  HCH3   0   0.230  -16.4006  10.6371  -22.5699
 Q6N  H24  H  HCH3   0   0.194  -16.8508  10.1557  -20.9289

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
 Q6N  C23  N3   single    1.447  0.020  1.447
 Q6N  C18  N2   single    1.451  0.020  1.451
 Q6N  N3   C22  single    1.447  0.020  1.447
 Q6N  N3   C21  single    1.451  0.020  1.451
 Q6N  C20  C21  single    1.523  0.020  1.523
 Q6N  C20  C19  single    1.522  0.020  1.522
 Q6N  N2   C19  single    1.456  0.020  1.456
 Q6N  N2   C17  single    1.347  0.020  1.347
 Q6N  O2   C17  double    1.223  0.020  1.223
 Q6N  C17  C14  single    1.496  0.020  1.496
 Q6N  C26  C24  single    1.531  0.020  1.531
 Q6N  C25  C24  single    1.528  0.020  1.528
 Q6N  C13  C14  aromatic  1.385  0.020  1.385
 Q6N  C13  C12  aromatic  1.395  0.020  1.395
 Q6N  C14  C15  aromatic  1.391  0.020  1.391
 Q6N  C24  C12  single    1.511  0.020  1.511
 Q6N  C12  C11  aromatic  1.393  0.020  1.393
 Q6N  C15  C16  aromatic  1.380  0.020  1.380
 Q6N  C    O    single    1.415  0.020  1.415
 Q6N  C11  C16  aromatic  1.391  0.020  1.391
 Q6N  C11  N1   single    1.420  0.020  1.420
 Q6N  O    C1   single    1.342  0.020  1.342
 Q6N  C2   C1   aromatic  1.394  0.020  1.394
 Q6N  C2   C3   aromatic  1.385  0.020  1.385
 Q6N  C1   C7   aromatic  1.401  0.020  1.401
 Q6N  C3   C4   aromatic  1.385  0.020  1.385
 Q6N  N1   N    aromatic  1.326  0.020  1.326
 Q6N  N1   C8   aromatic  1.363  0.020  1.363
 Q6N  C37  C31  single    1.528  0.020  1.528
 Q6N  C37  C36  single    1.534  0.020  1.534
 Q6N  C7   C8   single    1.467  0.020  1.467
 Q6N  C7   C5   aromatic  1.401  0.020  1.401
 Q6N  C31  C32  single    1.530  0.020  1.530
 Q6N  C31  C30  single    1.531  0.020  1.531
 Q6N  N    C10  aromatic  1.322  0.020  1.322
 Q6N  C4   C5   aromatic  1.393  0.020  1.393
 Q6N  C8   C9   aromatic  1.374  0.020  1.374
 Q6N  C5   O1   single    1.340  0.020  1.340
 Q6N  C32  C33  single    1.529  0.020  1.529
 Q6N  C30  C29  single    1.534  0.020  1.534
 Q6N  C10  C9   aromatic  1.403  0.020  1.403
 Q6N  C10  C27  single    1.486  0.020  1.486
 Q6N  O1   C6   single    1.414  0.020  1.414
 Q6N  C36  C35  single    1.531  0.020  1.531
 Q6N  C36  C28  single    1.545  0.020  1.545
 Q6N  N4   C27  single    1.337  0.020  1.337
 Q6N  N4   C28  single    1.466  0.020  1.466
 Q6N  C27  O3   double    1.225  0.020  1.225
 Q6N  C35  C33  single    1.530  0.020  1.530
 Q6N  C33  C34  single    1.527  0.020  1.527
 Q6N  C28  C29  single    1.543  0.020  1.543
 Q6N  C28  C38  single    1.574  0.020  1.574
 Q6N  C29  C34  single    1.535  0.020  1.535
 Q6N  O4   C38  deloc     1.246  0.020  1.246
 Q6N  C38  O5   deloc     1.244  0.020  1.244
 Q6N  C36  H47  single    0.970  0.020  1.090
 Q6N  C37  H48  single    0.970  0.020  1.090
 Q6N  C37  H49  single    0.970  0.020  1.090
 Q6N  C31  H39  single    0.970  0.020  1.090
 Q6N  C30  H37  single    0.970  0.020  1.090
 Q6N  C30  H38  single    0.970  0.020  1.090
 Q6N  C35  H45  single    0.970  0.020  1.090
 Q6N  C35  H46  single    0.970  0.020  1.090
 Q6N  C33  H42  single    0.970  0.020  1.090
 Q6N  C32  H41  single    0.970  0.020  1.090
 Q6N  C32  H40  single    0.970  0.020  1.090
 Q6N  C34  H43  single    0.970  0.020  1.090
 Q6N  C34  H44  single    0.970  0.020  1.090
 Q6N  C29  H36  single    0.970  0.020  1.090
 Q6N  N4   H35  single    0.860  0.020  1.020
 Q6N  C9   H9   single    0.930  0.020  1.080
 Q6N  C6   H6   single    0.970  0.020  1.090
 Q6N  C6   H8   single    0.970  0.020  1.090
 Q6N  C6   H7   single    0.970  0.020  1.090
 Q6N  C4   H5   single    0.930  0.020  1.080
 Q6N  C3   H4   single    0.930  0.020  1.080
 Q6N  C2   H3   single    0.930  0.020  1.080
 Q6N  C    H    single    0.970  0.020  1.090
 Q6N  C    H2   single    0.970  0.020  1.090
 Q6N  C    H1   single    0.970  0.020  1.090
 Q6N  C16  H12  single    0.930  0.020  1.080
 Q6N  C15  H11  single    0.930  0.020  1.080
 Q6N  C13  H10  single    0.930  0.020  1.080
 Q6N  C24  H28  single    0.970  0.020  1.090
 Q6N  C26  H33  single    0.970  0.020  1.090
 Q6N  C26  H32  single    0.970  0.020  1.090
 Q6N  C26  H34  single    0.970  0.020  1.090
 Q6N  C25  H29  single    0.970  0.020  1.090
 Q6N  C25  H31  single    0.970  0.020  1.090
 Q6N  C25  H30  single    0.970  0.020  1.090
 Q6N  C18  H13  single    0.970  0.020  1.090
 Q6N  C18  H15  single    0.970  0.020  1.090
 Q6N  C18  H14  single    0.970  0.020  1.090
 Q6N  C19  H17  single    0.970  0.020  1.090
 Q6N  C19  H16  single    0.970  0.020  1.090
 Q6N  C20  H19  single    0.970  0.020  1.090
 Q6N  C20  H18  single    0.970  0.020  1.090
 Q6N  C21  H21  single    0.970  0.020  1.090
 Q6N  C21  H20  single    0.970  0.020  1.090
 Q6N  C23  H25  single    0.970  0.020  1.090
 Q6N  C23  H27  single    0.970  0.020  1.090
 Q6N  C23  H26  single    0.970  0.020  1.090
 Q6N  C22  H23  single    0.970  0.020  1.090
 Q6N  C22  H22  single    0.970  0.020  1.090
 Q6N  C22  H24  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
 Q6N  C28  C38  O4   114.47  3.000
 Q6N  O4   C38  O5   126.61  3.000
 Q6N  C28  C38  O5   118.91  3.000
 Q6N  N4   C28  C29  111.75  3.000
 Q6N  C29  C28  C36  107.16  3.000
 Q6N  N4   C28  C36  106.15  3.000
 Q6N  C29  C28  C38  115.30  3.000
 Q6N  N4   C28  C38  106.17  3.000
 Q6N  C36  C28  C38  109.97  3.000
 Q6N  H47  C36  C35  109.41  3.000
 Q6N  H47  C36  C37  109.74  3.000
 Q6N  C35  C36  C37  108.30  3.000
 Q6N  H47  C36  C28  108.33  3.000
 Q6N  C35  C36  C28  110.02  3.000
 Q6N  C37  C36  C28  111.02  3.000
 Q6N  H49  C37  H48  105.84  3.000
 Q6N  H49  C37  C31  110.33  3.000
 Q6N  H48  C37  C31  110.04  3.000
 Q6N  H49  C37  C36  111.78  3.000
 Q6N  H48  C37  C36  108.89  3.000
 Q6N  C31  C37  C36  109.87  3.000
 Q6N  H39  C31  C32  109.62  3.000
 Q6N  H39  C31  C30  109.64  3.000
 Q6N  C32  C31  C30  109.96  3.000
 Q6N  H39  C31  C37  109.64  3.000
 Q6N  C30  C31  C37  109.24  3.000
 Q6N  C32  C31  C37  108.73  3.000
 Q6N  H38  C30  H37  106.42  3.000
 Q6N  H38  C30  C29  109.27  3.000
 Q6N  H37  C30  C29  111.13  3.000
 Q6N  H38  C30  C31  109.85  3.000
 Q6N  H37  C30  C31  109.99  3.000
 Q6N  C29  C30  C31  110.11  3.000
 Q6N  H46  C35  H45  106.40  3.000
 Q6N  H46  C35  C33  110.25  3.000
 Q6N  H45  C35  C33  110.23  3.000
 Q6N  H46  C35  C36  110.83  3.000
 Q6N  H45  C35  C36  109.10  3.000
 Q6N  C33  C35  C36  109.97  3.000
 Q6N  H42  C33  C34  109.77  3.000
 Q6N  H42  C33  C32  109.74  3.000
 Q6N  C34  C33  C32  109.09  3.000
 Q6N  H42  C33  C35  109.57  3.000
 Q6N  C34  C33  C35  108.86  3.000
 Q6N  C32  C33  C35  109.79  3.000
 Q6N  H40  C32  H41  106.78  3.000
 Q6N  H40  C32  C33  110.48  3.000
 Q6N  H41  C32  C33  110.00  3.000
 Q6N  H40  C32  C31  109.96  3.000
 Q6N  H41  C32  C31  110.29  3.000
 Q6N  C33  C32  C31  109.30  3.000
 Q6N  H44  C34  H43  106.99  3.000
 Q6N  H44  C34  C29  110.50  3.000
 Q6N  H43  C34  C29  108.60  3.000
 Q6N  H44  C34  C33  110.62  3.000
 Q6N  H43  C34  C33  109.68  3.000
 Q6N  C29  C34  C33  110.38  3.000
 Q6N  H36  C29  C34  108.85  3.000
 Q6N  H36  C29  C30  109.76  3.000
 Q6N  C34  C29  C30  107.70  3.000
 Q6N  H36  C29  C28  109.53  3.000
 Q6N  C34  C29  C28  110.87  3.000
 Q6N  C30  C29  C28  110.09  3.000
 Q6N  H35  N4   C27  115.23  3.000
 Q6N  H35  N4   C28  116.14  3.000
 Q6N  C27  N4   C28  126.61  3.000
 Q6N  C10  C27  O3   119.35  3.000
 Q6N  O3   C27  N4   125.77  3.000
 Q6N  C10  C27  N4   114.87  3.000
 Q6N  N    C10  C9   111.15  3.000
 Q6N  C9   C10  C27  126.19  3.000
 Q6N  N    C10  C27  122.60  3.000
 Q6N  H9   C9   C8   126.93  3.000
 Q6N  H9   C9   C10  128.16  3.000
 Q6N  C8   C9   C10  104.90  3.000
 Q6N  N1   N    C10  105.56  3.000
 Q6N  C11  N1   C8   127.22  3.000
 Q6N  C8   N1   N    112.49  3.000
 Q6N  C11  N1   N    119.95  3.000
 Q6N  C7   C8   N1   123.12  3.000
 Q6N  C7   C8   C9   130.94  3.000
 Q6N  N1   C8   C9   105.88  3.000
 Q6N  C1   C7   C5   119.36  3.000
 Q6N  C5   C7   C8   119.75  3.000
 Q6N  C1   C7   C8   120.86  3.000
 Q6N  C4   C5   O1   123.96  3.000
 Q6N  O1   C5   C7   115.52  3.000
 Q6N  C4   C5   C7   120.52  3.000
 Q6N  C6   O1   C5   118.94  3.000
 Q6N  H7   C6   H8   109.06  3.000
 Q6N  H7   C6   H6   108.76  3.000
 Q6N  H8   C6   H6   108.80  3.000
 Q6N  H7   C6   O1   111.98  3.000
 Q6N  H8   C6   O1   111.76  3.000
 Q6N  H6   C6   O1   106.37  3.000
 Q6N  H5   C4   C3   119.61  3.000
 Q6N  H5   C4   C5   121.59  3.000
 Q6N  C3   C4   C5   118.79  3.000
 Q6N  H4   C3   C2   118.99  3.000
 Q6N  H4   C3   C4   119.01  3.000
 Q6N  C2   C3   C4   122.00  3.000
 Q6N  H3   C2   C1   121.60  3.000
 Q6N  H3   C2   C3   119.38  3.000
 Q6N  C1   C2   C3   119.02  3.000
 Q6N  O    C1   C2   123.83  3.000
 Q6N  C2   C1   C7   120.27  3.000
 Q6N  O    C1   C7   115.89  3.000
 Q6N  C    O    C1   118.87  3.000
 Q6N  H1   C    H2   109.02  3.000
 Q6N  H1   C    H    108.88  3.000
 Q6N  H2   C    H    108.77  3.000
 Q6N  H1   C    O    111.81  3.000
 Q6N  H2   C    O    111.93  3.000
 Q6N  H    C    O    106.31  3.000
 Q6N  C12  C11  C16  121.55  3.000
 Q6N  C16  C11  N1   117.14  3.000
 Q6N  C12  C11  N1   121.31  3.000
 Q6N  H12  C16  C15  120.20  3.000
 Q6N  H12  C16  C11  119.48  3.000
 Q6N  C15  C16  C11  120.31  3.000
 Q6N  H11  C15  C14  120.68  3.000
 Q6N  H11  C15  C16  120.04  3.000
 Q6N  C14  C15  C16  119.24  3.000
 Q6N  C17  C14  C13  120.57  3.000
 Q6N  C13  C14  C15  119.72  3.000
 Q6N  C17  C14  C15  119.63  3.000
 Q6N  H10  C13  C12  118.91  3.000
 Q6N  H10  C13  C14  119.01  3.000
 Q6N  C12  C13  C14  122.08  3.000
 Q6N  C24  C12  C13  119.41  3.000
 Q6N  C24  C12  C11  123.61  3.000
 Q6N  C13  C12  C11  116.91  3.000
 Q6N  H28  C24  C25  107.48  3.000
 Q6N  H28  C24  C26  107.32  3.000
 Q6N  C25  C24  C26  111.03  3.000
 Q6N  H28  C24  C12  108.92  3.000
 Q6N  C25  C24  C12  112.25  3.000
 Q6N  C26  C24  C12  109.67  3.000
 Q6N  H34  C26  H32  107.80  3.000
 Q6N  H34  C26  H33  108.05  3.000
 Q6N  H32  C26  H33  107.93  3.000
 Q6N  H34  C26  C24  111.18  3.000
 Q6N  H32  C26  C24  110.31  3.000
 Q6N  H33  C26  C24  111.43  3.000
 Q6N  H30  C25  H31  107.19  3.000
 Q6N  H30  C25  H29  107.92  3.000
 Q6N  H31  C25  H29  107.88  3.000
 Q6N  H30  C25  C24  110.23  3.000
 Q6N  H31  C25  C24  111.86  3.000
 Q6N  H29  C25  C24  111.57  3.000
 Q6N  N2   C17  O2   123.04  3.000
 Q6N  O2   C17  C14  119.97  3.000
 Q6N  N2   C17  C14  116.98  3.000
 Q6N  C19  N2   C18  116.42  3.000
 Q6N  C19  N2   C17  123.92  3.000
 Q6N  C18  N2   C17  118.23  3.000
 Q6N  H14  C18  H15  108.21  3.000
 Q6N  H14  C18  H13  108.57  3.000
 Q6N  H15  C18  H13  108.00  3.000
 Q6N  H14  C18  N2   111.76  3.000
 Q6N  H15  C18  N2   109.09  3.000
 Q6N  H13  C18  N2   111.09  3.000
 Q6N  H16  C19  H17  105.97  3.000
 Q6N  H16  C19  C20  109.90  3.000
 Q6N  H17  C19  C20  109.65  3.000
 Q6N  H16  C19  N2   109.54  3.000
 Q6N  H17  C19  N2   107.56  3.000
 Q6N  C20  C19  N2   113.89  3.000
 Q6N  H18  C20  H19  106.99  3.000
 Q6N  H18  C20  C21  109.07  3.000
 Q6N  H19  C20  C21  111.00  3.000
 Q6N  H18  C20  C19  110.28  3.000
 Q6N  H19  C20  C19  109.03  3.000
 Q6N  C21  C20  C19  110.40  3.000
 Q6N  H20  C21  H21  106.17  3.000
 Q6N  H20  C21  N3   111.48  3.000
 Q6N  H21  C21  N3   107.46  3.000
 Q6N  H20  C21  C20  109.28  3.000
 Q6N  H21  C21  C20  108.35  3.000
 Q6N  N3   C21  C20  113.76  3.000
 Q6N  C22  N3   C23  110.39  3.000
 Q6N  C22  N3   C21  110.95  3.000
 Q6N  C23  N3   C21  112.62  3.000
 Q6N  H26  C23  H27  107.67  3.000
 Q6N  H26  C23  H25  107.28  3.000
 Q6N  H27  C23  H25  107.68  3.000
 Q6N  H26  C23  N3   109.81  3.000
 Q6N  H27  C23  N3   112.99  3.000
 Q6N  H25  C23  N3   111.18  3.000
 Q6N  H24  C22  H22  107.47  3.000
 Q6N  H24  C22  H23  107.67  3.000
 Q6N  H22  C22  H23  107.83  3.000
 Q6N  H24  C22  N3   113.42  3.000
 Q6N  H22  C22  N3   109.96  3.000
 Q6N  H23  C22  N3   110.30  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
 Q6N  CONST_01  C11  N1   N    C10   180.00   0.0  0
 Q6N  CONST_02  C8   N1   N    C10     0.00   0.0  0
 Q6N  CONST_03  N1   C8   C9   C10     0.00   0.0  0
 Q6N  CONST_04  C7   C8   C9   C10   180.00   0.0  0
 Q6N  CONST_05  C11  N1   C8   C9    180.00   0.0  0
 Q6N  CONST_06  N    N1   C8   C9      0.00   0.0  0
 Q6N  CONST_09  N1   N    C10  C9      0.00   0.0  0
 Q6N  CONST_12  C7   C8   N1   N     180.00   0.0  0
 Q6N  CONST_13  C8   C9   C10  N       0.00   0.0  0
 Q6N  CONST_14  C13  C12  C11  N1    180.00   0.0  0
 Q6N  CONST_15  C15  C16  C11  N1    180.00   0.0  0
 Q6N  CONST_20  C2   C1   C7   C8    180.00   0.0  0
 Q6N  CONST_21  C4   C5   C7   C8    180.00   0.0  0
 Q6N  CONST_22  C3   C2   C1   C7      0.00   0.0  0
 Q6N  CONST_23  C11  N1   C8   C7      0.00   0.0  0
 Q6N  CONST_24  C3   C4   C5   C7      0.00   0.0  0
 Q6N  CONST_25  C2   C1   C7   C5      0.00   0.0  0
 Q6N  CONST_26  C2   C3   C4   C5      0.00   0.0  0
 Q6N  CONST_27  C1   C2   C3   C4      0.00   0.0  0
 Q6N  CONST_28  C1   C7   C5   C4      0.00   0.0  0
 Q6N  CONST_29  C14  C13  C12  C11     0.00   0.0  0
 Q6N  CONST_30  C14  C15  C16  C11     0.00   0.0  0
 Q6N  CONST_31  C13  C14  C15  C16     0.00   0.0  0
 Q6N  CONST_32  C13  C12  C11  C16     0.00   0.0  0
 Q6N  CONST_33  C12  C13  C14  C15     0.00   0.0  0
 Q6N  CONST_34  C12  C11  C16  C15     0.00   0.0  0
 Q6N  CONST_35  N1   N    C10  C27   180.00   0.0  0
 Q6N  CONST_36  C8   C9   C10  C27   180.00   0.0  0
 Q6N  CONST_37  C24  C12  C11  N1      0.00   0.0  0
 Q6N  CONST_38  O    C1   C7   C8      0.00   0.0  0
 Q6N  CONST_39  O1   C5   C7   C8      0.00   0.0  0
 Q6N  CONST_40  O    C1   C7   C5    180.00   0.0  0
 Q6N  CONST_41  C1   C7   C5   O1    180.00   0.0  0
 Q6N  CONST_42  C3   C4   C5   O1    180.00   0.0  0
 Q6N  CONST_43  O    C1   C2   C3    180.00   0.0  0
 Q6N  CONST_44  C17  C14  C15  C16   180.00   0.0  0
 Q6N  CONST_45  C24  C12  C11  C16   180.00   0.0  0
 Q6N  CONST_46  C24  C12  C13  C14   180.00   0.0  0
 Q6N  CONST_47  C17  C14  C13  C12   180.00   0.0  0
 Q6N  CONST_48  H9   C9   C10  N     180.00   0.0  0
 Q6N  CONST_49  H12  C16  C11  N1      0.00   0.0  0
 Q6N  CONST_50  H3   C2   C1   C7    180.00   0.0  0
 Q6N  CONST_51  H5   C4   C5   C7    180.00   0.0  0
 Q6N  CONST_52  H4   C3   C4   C5    180.00   0.0  0
 Q6N  CONST_53  H10  C13  C12  C11   180.00   0.0  0
 Q6N  CONST_54  H11  C15  C16  C11   180.00   0.0  0
 Q6N  CONST_55  C10  C27  N4   C28   180.00   0.0  0
 Q6N  CONST_56  O3   C27  N4   C28     0.00   0.0  0
 Q6N  CONST_57  C18  N2   C17  C14   180.00   0.0  0
 Q6N  CONST_59  H35  N4   C27  C10     0.00   0.0  0
 Q6N  CONST_60  C18  N2   C17  O2      0.00   0.0  0
 Q6N  Var_01    N    C10  C27  N4     -3.62  30.0  1
 Q6N  Var_02    C4   C5   O1   C6    -10.21  30.0  1
 Q6N  Var_03    C26  C24  C12  C11  -102.48  30.0  2
 Q6N  Var_04    N2   C17  C14  C15  -117.17  30.0  2
 Q6N  Var_05    H6   C6   O1   C5   -174.72  30.0  3
 Q6N  Var_06    H    C    O    C1    176.98  30.0  3
 Q6N  Var_07    H33  C26  C24  C12    58.16  30.0  3
 Q6N  Var_08    H29  C25  C24  C12   -50.15  30.0  3
 Q6N  Var_09    C20  C19  N2   C17  -112.67  30.0  3
 Q6N  Var_10    C21  C20  C19  N2   -177.27  30.0  2
 Q6N  Var_11    N3   C21  C20  C19   171.21  30.0  3
 Q6N  Var_12    C23  N3   C21  C20    68.41  30.0  2
 Q6N  Var_13    H13  C18  N2   C17    45.53  30.0  3
 Q6N  Var_14    H25  C23  N3   C21   -59.45  30.0  3
 Q6N  Var_15    H23  C22  N3   C21    57.90  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
 Q6N  chir_01  C28  C36  C29  C38  negativ
 Q6N  chir_02  C36  C37  C35  C28  positiv
 Q6N  chir_03  C31  C37  C32  C30  negativ
 Q6N  chir_04  C33  C34  C35  C32  positiv
 Q6N  chir_05  C29  C34  C28  C30  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
 Q6N  plan-1  C27  0.020
 Q6N  plan-1  C10  0.020
 Q6N  plan-1  C9   0.020
 Q6N  plan-1  N    0.020
 Q6N  plan-1  N1   0.020
 Q6N  plan-1  C8   0.020
 Q6N  plan-1  C7   0.020
 Q6N  plan-1  C11  0.020
 Q6N  plan-1  H9   0.020
 Q6N  plan-2  C8   0.020
 Q6N  plan-2  C7   0.020
 Q6N  plan-2  C5   0.020
 Q6N  plan-2  O1   0.020
 Q6N  plan-2  C4   0.020
 Q6N  plan-2  C3   0.020
 Q6N  plan-2  C2   0.020
 Q6N  plan-2  C1   0.020
 Q6N  plan-2  O    0.020
 Q6N  plan-2  H5   0.020
 Q6N  plan-2  H4   0.020
 Q6N  plan-2  H3   0.020
 Q6N  plan-3  N1   0.020
 Q6N  plan-3  C11  0.020
 Q6N  plan-3  C16  0.020
 Q6N  plan-3  C15  0.020
 Q6N  plan-3  C14  0.020
 Q6N  plan-3  C13  0.020
 Q6N  plan-3  C12  0.020
 Q6N  plan-3  C24  0.020
 Q6N  plan-3  C17  0.020
 Q6N  plan-3  H12  0.020
 Q6N  plan-3  H11  0.020
 Q6N  plan-3  H10  0.020
 Q6N  plan-4  C28  0.020
 Q6N  plan-4  N4   0.020
 Q6N  plan-4  C27  0.020
 Q6N  plan-4  O3   0.020
 Q6N  plan-4  C10  0.020
 Q6N  plan-4  H35  0.020
 Q6N  plan-5  C14  0.020
 Q6N  plan-5  C17  0.020
 Q6N  plan-5  O2   0.020
 Q6N  plan-5  N2   0.020
 Q6N  plan-5  C18  0.020
 Q6N  plan-5  C19  0.020
 Q6N  plan-6  O5   0.020
 Q6N  plan-6  C38  0.020
 Q6N  plan-6  O4   0.020
 Q6N  plan-6  C28  0.020

