# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 22:29:30 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)[C@H](C)CO)cc1
#
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
 39Q  39Q  N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosinamide  peptide  84  42  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_39Q
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
 39Q  C2   C  C     0   0.535  -4.3832  -1.7219   0.2302
 39Q  O3   O  O     0  -0.491  -4.3366  -2.5407   1.1349
 39Q  C4   C  CH2   0  -0.400  -5.4654  -1.7391  -0.8404
 39Q  N5   N  NT    0  -0.417  -6.6953  -2.3088  -0.3617
 39Q  O8   O  O2    0  -0.485  -9.5037  -2.4571   0.0226
 39Q  C10  C  CH2   0  -0.303  -7.5925  -2.6484  -1.4520
 39Q  C6   C  CH2   0  -0.309  -7.3761  -1.4409   0.5832
 39Q  C9   C  CH2   0  -0.189  -8.8488  -3.2970  -0.9029
 39Q  C7   C  CH2   0  -0.187  -8.6400  -2.1136   1.0835
 39Q  N1   N  NH1   0  -0.635  -3.4688  -0.7548   0.0601
 39Q  C11  C  CH1   0  -0.211  -2.3312  -0.5752   0.9248
 39Q  C12  C  CH3   0  -0.652  -2.6736   0.2995   2.1335
 39Q  C13  C  C     0   0.572  -1.1942   0.0399   0.1100
 39Q  O14  O  O     0  -0.475  -1.3733   0.5019  -1.0043
 39Q  N15  N  NH1   0  -0.636  -0.0052   0.0272   0.7335
 39Q  C16  C  CH1   0  -0.216   1.1894   0.6087   0.1861
 39Q  C17  C  CH2   0  -0.518   1.4906   1.9994   0.7896
 39Q  C18  C  CR6   0   0.122   0.3538   2.9546   0.5808
 39Q  C19  C  CR16  0  -0.270   0.1657   3.5836  -0.6502
 39Q  C20  C  CR16  0  -0.329  -0.9030   4.4290  -0.8711
 39Q  C21  C  CR6   0   0.364  -1.8316   4.6670   0.1457
 39Q  O22  O  O2    0  -0.473  -2.8474   5.5003  -0.1581
 39Q  C23  C  CH3   0  -0.434  -3.8016   5.7927   0.8418
 39Q  C24  C  CR16  0  -0.369  -1.6579   4.0523   1.3810
 39Q  C25  C  CR16  0  -0.293  -0.5709   3.2065   1.5819
 39Q  C26  C  C     0   0.572   2.3723  -0.3084   0.4667
 39Q  O27  O  O     0  -0.472   2.3840  -1.0841   1.4083
 39Q  N28  N  NH1   0  -0.635   3.4126  -0.1575  -0.3689
 39Q  C29  C  CH1   0  -0.167   4.6982  -0.7249  -0.0666
 39Q  C31  C  C     0   0.418   5.2955  -0.1051   1.1953
 39Q  O32  O  O     0  -0.381   4.9686   0.9984   1.5601
 39Q  C37  C  CH1   0  -0.415   6.2979  -0.9517   1.9402
 39Q  C38  C  CH3   0  -0.651   5.5283  -1.8383   2.9286
 39Q  C39  C  CH2   0  -0.118   7.3420  -0.0869   2.6328
 39Q  O40  O  OH1   0  -0.671   8.3030  -0.9384   3.2126
 39Q  C30  C  CH2   0  -0.576   5.6625  -0.4928  -1.2408
 39Q  C41  C  CR6   0   0.158   5.1915  -1.1727  -2.4974
 39Q  C42  C  CR16  0  -0.301   5.3104  -2.5546  -2.6346
 39Q  C43  C  CR16  0  -0.238   4.8581  -3.1949  -3.7787
 39Q  C44  C  CR16  0  -0.269   4.2789  -2.4592  -4.8064
 39Q  C45  C  CR16  0  -0.239   4.1590  -1.0826  -4.6812
 39Q  C46  C  CR16  0  -0.327   4.6129  -0.4451  -3.5327
 39Q  H2   H  HCH2  0   0.224  -5.5978  -0.7260  -1.2564
 39Q  H3   H  HCH2  0   0.282  -5.0878  -2.3577  -1.6618
 39Q  H8   H  HCH2  0   0.199  -7.8677  -1.7622  -2.0496
 39Q  H9   H  HCH2  0   0.244  -7.0963  -3.3518  -2.1256
 39Q  H4   H  HCH2  0   0.245  -6.7322  -1.2410   1.4421
 39Q  H5   H  HCH2  0   0.201  -7.6260  -0.4675   0.1268
 39Q  H14  H  HCH2  0   0.201  -8.5851  -4.2541  -0.4308
 39Q  H15  H  HCH2  0   0.237  -9.5501  -3.5021  -1.7132
 39Q  H6   H  HCH2  0   0.237  -9.1860  -1.4403   1.7457
 39Q  H7   H  HCH2  0   0.201  -8.3663  -3.0090   1.6594
 39Q  H1   H  HNH1  0   0.398  -3.5763  -0.0989  -0.6986
 39Q  H17  H  HCH1  0   0.281  -2.0074  -1.5569   1.2804
 39Q  H18  H  HCH3  0   0.239  -2.9457   1.3067   1.8187
 39Q  H19  H  HCH3  0   0.251  -3.5133  -0.1353   2.6744
 39Q  H20  H  HCH3  0   0.236  -1.8362   0.3740   2.8266
 39Q  H21  H  HNH1  0   0.402   0.0663  -0.3945   1.6473
 39Q  H22  H  HCH1  0   0.292   1.0515   0.7128  -0.8917
 39Q  H10  H  HCH2  0   0.262   1.6976   1.8823   1.8561
 39Q  H11  H  HCH2  0   0.261   2.4041   2.3880   0.3335
 39Q  H27  H  HCR6  0   0.244   0.8719   3.4100  -1.4543
 39Q  H23  H  HCR6  0   0.247  -0.4512   2.7390   2.5518
 39Q  H12  H  HCR6  0   0.257  -1.0291   4.9125  -1.8323
 39Q  H13  H  HCR6  0   0.274  -2.3502   4.2142   2.1963
 39Q  H24  H  HCH3  0   0.258  -4.5197   6.4760   0.3946
 39Q  H25  H  HCH3  0   0.226  -4.3329   4.8975   1.1766
 39Q  H26  H  HCH3  0   0.226  -3.3493   6.2787   1.7106
 39Q  H28  H  HNH1  0   0.406   3.3631   0.5617  -1.0735
 39Q  H29  H  HCH1  0   0.289   4.5983  -1.8035   0.0884
 39Q  H40  H  HCH3  0   0.231   5.0002  -1.2290   3.6631
 39Q  H41  H  HCH3  0   0.244   4.7958  -2.4673   2.4239
 39Q  H42  H  HCH3  0   0.250   6.2174  -2.4928   3.4586
 39Q  H43  H  HCH2  0   0.208   7.8024   0.5885   1.8996
 39Q  H44  H  HCH2  0   0.201   6.8518   0.5415   3.3862
 39Q  H45  H  HOH1  0   0.457   8.9157  -0.3978   3.7191
 39Q  H30  H  HCH2  0   0.279   5.7743   0.5818  -1.4075
 39Q  H31  H  HCH2  0   0.287   6.6491  -0.8698  -0.9643
 39Q  H36  H  HCR6  0   0.250   5.7660  -3.1349  -1.8398
 39Q  H35  H  HCR6  0   0.257   4.9613  -4.2684  -3.8714
 39Q  H34  H  HCR6  0   0.257   3.9255  -2.9569  -5.7001
 39Q  H33  H  HCR6  0   0.257   3.7127  -0.5021  -5.4783
 39Q  H32  H  HCR6  0   0.252   4.5209   0.6319  -3.4476
 39Q  H39  H  HCH1  0   0.260   6.8020  -1.6060   1.2196

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
 39Q  C31  C37  single    1.509  0.020  1.509
 39Q  C31  O32  double    1.207  0.020  1.207
 39Q  C31  C29  single    1.528  0.020  1.528
 39Q  C37  C38  single    1.535  0.020  1.535
 39Q  C37  C39  single    1.522  0.020  1.522
 39Q  C30  C29  single    1.537  0.020  1.537
 39Q  C30  C41  single    1.504  0.020  1.504
 39Q  C42  C41  aromatic  1.394  0.020  1.394
 39Q  C42  C43  aromatic  1.387  0.020  1.387
 39Q  C39  O40  single    1.409  0.020  1.409
 39Q  C29  N28  single    1.437  0.020  1.437
 39Q  C41  C46  aromatic  1.391  0.020  1.391
 39Q  C43  C44  aromatic  1.390  0.020  1.390
 39Q  C46  C45  aromatic  1.390  0.020  1.390
 39Q  N28  C26  single    1.343  0.020  1.343
 39Q  C44  C45  aromatic  1.387  0.020  1.387
 39Q  C26  O27  double    1.220  0.020  1.220
 39Q  C26  C16  single    1.523  0.020  1.523
 39Q  C16  C17  single    1.546  0.020  1.546
 39Q  C16  N15  single    1.437  0.020  1.437
 39Q  C17  C18  single    1.499  0.020  1.499
 39Q  C19  C18  aromatic  1.395  0.020  1.395
 39Q  C19  C20  aromatic  1.380  0.020  1.380
 39Q  C18  C25  aromatic  1.386  0.020  1.386
 39Q  N15  C13  single    1.343  0.020  1.343
 39Q  C20  C21  aromatic  1.397  0.020  1.397
 39Q  C13  O14  double    1.219  0.020  1.219
 39Q  C13  C11  single    1.528  0.020  1.528
 39Q  C25  C24  aromatic  1.392  0.020  1.392
 39Q  O3   C2   double    1.221  0.020  1.221
 39Q  C9   C10  single    1.517  0.020  1.517
 39Q  C9   O8   single    1.411  0.020  1.411
 39Q  N5   C10  single    1.452  0.020  1.452
 39Q  N5   C6   single    1.452  0.020  1.452
 39Q  N5   C4   single    1.438  0.020  1.438
 39Q  C7   C6   single    1.517  0.020  1.517
 39Q  C7   O8   single    1.410  0.020  1.410
 39Q  C2   C4   single    1.522  0.020  1.522
 39Q  C2   N1   single    1.342  0.020  1.342
 39Q  C21  C24  aromatic  1.391  0.020  1.391
 39Q  C21  O22  single    1.349  0.020  1.349
 39Q  C11  N1   single    1.440  0.020  1.440
 39Q  C11  C12  single    1.531  0.020  1.531
 39Q  O22  C23  single    1.413  0.020  1.413
 39Q  N1   H1   single    0.860  0.020  1.020
 39Q  C4   H2   single    0.970  0.020  1.090
 39Q  C4   H3   single    0.970  0.020  1.090
 39Q  C6   H4   single    0.970  0.020  1.090
 39Q  C6   H5   single    0.970  0.020  1.090
 39Q  C7   H6   single    0.970  0.020  1.090
 39Q  C7   H7   single    0.970  0.020  1.090
 39Q  C10  H8   single    0.970  0.020  1.090
 39Q  C10  H9   single    0.970  0.020  1.090
 39Q  C17  H10  single    0.970  0.020  1.090
 39Q  C17  H11  single    0.970  0.020  1.090
 39Q  C20  H12  single    0.930  0.020  1.080
 39Q  C24  H13  single    0.930  0.020  1.080
 39Q  C9   H14  single    0.970  0.020  1.090
 39Q  C9   H15  single    0.970  0.020  1.090
 39Q  C11  H17  single    0.970  0.020  1.090
 39Q  C12  H18  single    0.970  0.020  1.090
 39Q  C12  H19  single    0.970  0.020  1.090
 39Q  C12  H20  single    0.970  0.020  1.090
 39Q  N15  H21  single    0.860  0.020  1.020
 39Q  C16  H22  single    0.970  0.020  1.090
 39Q  C25  H23  single    0.930  0.020  1.080
 39Q  C23  H24  single    0.970  0.020  1.090
 39Q  C23  H25  single    0.970  0.020  1.090
 39Q  C23  H26  single    0.970  0.020  1.090
 39Q  C19  H27  single    0.930  0.020  1.080
 39Q  N28  H28  single    0.860  0.020  1.020
 39Q  C29  H29  single    0.970  0.020  1.090
 39Q  C30  H30  single    0.970  0.020  1.090
 39Q  C30  H31  single    0.970  0.020  1.090
 39Q  C46  H32  single    0.930  0.020  1.080
 39Q  C45  H33  single    0.930  0.020  1.080
 39Q  C44  H34  single    0.930  0.020  1.080
 39Q  C43  H35  single    0.930  0.020  1.080
 39Q  C42  H36  single    0.930  0.020  1.080
 39Q  C37  H39  single    0.970  0.020  1.090
 39Q  C38  H40  single    0.970  0.020  1.090
 39Q  C38  H41  single    0.970  0.020  1.090
 39Q  C38  H42  single    0.970  0.020  1.090
 39Q  C39  H43  single    0.970  0.020  1.090
 39Q  C39  H44  single    0.970  0.020  1.090
 39Q  O40  H45  single    0.850  0.020  0.980

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
 39Q  N1   C2   C4   113.80  3.000
 39Q  N1   C2   O3   123.45  3.000
 39Q  C4   C2   O3   122.72  3.000
 39Q  H3   C4   H2   106.10  3.000
 39Q  H3   C4   N5   108.72  3.000
 39Q  H2   C4   N5   112.75  3.000
 39Q  H3   C4   C2   106.78  3.000
 39Q  H2   C4   C2   109.89  3.000
 39Q  N5   C4   C2   112.24  3.000
 39Q  C6   N5   C10  109.79  3.000
 39Q  C6   N5   C4   112.39  3.000
 39Q  C10  N5   C4   111.79  3.000
 39Q  C7   O8   C9   110.74  3.000
 39Q  H9   C10  H8   107.23  3.000
 39Q  H9   C10  C9   108.90  3.000
 39Q  H8   C10  C9   109.44  3.000
 39Q  H9   C10  N5   109.43  3.000
 39Q  H8   C10  N5   111.88  3.000
 39Q  C9   C10  N5   109.87  3.000
 39Q  H5   C6   H4   107.30  3.000
 39Q  H5   C6   C7   109.80  3.000
 39Q  H4   C6   C7   108.25  3.000
 39Q  H5   C6   N5   111.35  3.000
 39Q  H4   C6   N5   110.16  3.000
 39Q  C7   C6   N5   109.89  3.000
 39Q  H15  C9   H14  108.03  3.000
 39Q  H15  C9   C10  110.11  3.000
 39Q  H14  C9   C10  109.21  3.000
 39Q  H15  C9   O8   107.51  3.000
 39Q  H14  C9   O8   110.36  3.000
 39Q  C10  C9   O8   111.55  3.000
 39Q  H7   C7   H6   108.02  3.000
 39Q  H7   C7   C6   109.06  3.000
 39Q  H6   C7   C6   110.09  3.000
 39Q  H7   C7   O8   110.38  3.000
 39Q  H6   C7   O8   107.48  3.000
 39Q  C6   C7   O8   111.73  3.000
 39Q  H1   N1   C11  117.05  3.000
 39Q  H1   N1   C2   119.43  3.000
 39Q  C11  N1   C2   123.51  3.000
 39Q  H17  C11  C13  108.33  3.000
 39Q  H17  C11  C12  108.81  3.000
 39Q  C13  C11  C12  110.94  3.000
 39Q  H17  C11  N1   108.50  3.000
 39Q  C12  C11  N1   111.63  3.000
 39Q  C13  C11  N1   108.53  3.000
 39Q  H20  C12  H19  107.69  3.000
 39Q  H20  C12  H18  108.21  3.000
 39Q  H19  C12  H18  108.66  3.000
 39Q  H20  C12  C11  111.68  3.000
 39Q  H19  C12  C11  109.66  3.000
 39Q  H18  C12  C11  110.85  3.000
 39Q  N15  C13  O14  123.91  3.000
 39Q  O14  C13  C11  122.03  3.000
 39Q  N15  C13  C11  114.05  3.000
 39Q  H21  N15  C16  117.08  3.000
 39Q  H21  N15  C13  119.16  3.000
 39Q  C16  N15  C13  123.75  3.000
 39Q  H22  C16  C26  109.72  3.000
 39Q  H22  C16  C17  108.92  3.000
 39Q  C26  C16  C17  108.57  3.000
 39Q  H22  C16  N15  108.04  3.000
 39Q  C17  C16  N15  112.17  3.000
 39Q  C26  C16  N15  109.39  3.000
 39Q  H11  C17  H10  106.69  3.000
 39Q  H11  C17  C18  110.44  3.000
 39Q  H10  C17  C18  110.35  3.000
 39Q  H11  C17  C16  108.66  3.000
 39Q  H10  C17  C16  108.76  3.000
 39Q  C18  C17  C16  111.78  3.000
 39Q  C25  C18  C19  117.74  3.000
 39Q  C25  C18  C17  121.40  3.000
 39Q  C19  C18  C17  120.81  3.000
 39Q  H27  C19  C20  118.92  3.000
 39Q  H27  C19  C18  119.64  3.000
 39Q  C20  C19  C18  121.44  3.000
 39Q  H12  C20  C21  119.48  3.000
 39Q  H12  C20  C19  120.36  3.000
 39Q  C21  C20  C19  120.16  3.000
 39Q  C24  C21  O22  124.56  3.000
 39Q  O22  C21  C20  116.22  3.000
 39Q  C24  C21  C20  119.21  3.000
 39Q  C23  O22  C21  118.51  3.000
 39Q  H26  C23  H25  108.76  3.000
 39Q  H26  C23  H24  108.70  3.000
 39Q  H25  C23  H24  108.63  3.000
 39Q  H26  C23  O22  112.02  3.000
 39Q  H25  C23  O22  112.05  3.000
 39Q  H24  C23  O22  106.56  3.000
 39Q  H13  C24  C25  118.82  3.000
 39Q  H13  C24  C21  121.56  3.000
 39Q  C25  C24  C21  119.63  3.000
 39Q  H23  C25  C24  118.54  3.000
 39Q  H23  C25  C18  119.64  3.000
 39Q  C24  C25  C18  121.82  3.000
 39Q  N28  C26  O27  122.98  3.000
 39Q  O27  C26  C16  122.18  3.000
 39Q  N28  C26  C16  114.80  3.000
 39Q  H28  N28  C29  118.20  3.000
 39Q  H28  N28  C26  118.50  3.000
 39Q  C29  N28  C26  121.17  3.000
 39Q  H29  C29  C30  108.32  3.000
 39Q  H29  C29  C31  108.58  3.000
 39Q  C30  C29  C31  108.93  3.000
 39Q  H29  C29  N28  109.71  3.000
 39Q  C30  C29  N28  109.93  3.000
 39Q  C31  C29  N28  111.30  3.000
 39Q  C37  C31  O32  122.93  3.000
 39Q  O32  C31  C29  120.97  3.000
 39Q  C37  C31  C29  116.10  3.000
 39Q  H39  C37  C39  108.83  3.000
 39Q  H39  C37  C38  108.01  3.000
 39Q  C39  C37  C38  112.28  3.000
 39Q  H39  C37  C31  108.42  3.000
 39Q  C39  C37  C31  111.19  3.000
 39Q  C38  C37  C31  108.00  3.000
 39Q  H42  C38  H41  107.71  3.000
 39Q  H42  C38  H40  108.34  3.000
 39Q  H41  C38  H40  108.00  3.000
 39Q  H42  C38  C37  110.10  3.000
 39Q  H41  C38  C37  111.86  3.000
 39Q  H40  C38  C37  110.71  3.000
 39Q  H44  C39  H43  107.08  3.000
 39Q  H44  C39  O40  111.63  3.000
 39Q  H43  C39  O40  111.13  3.000
 39Q  H44  C39  C37  109.36  3.000
 39Q  H43  C39  C37  109.46  3.000
 39Q  O40  C39  C37  108.16  3.000
 39Q  H45  O40  C39  108.16  3.000
 39Q  H31  C30  H30  106.59  3.000
 39Q  H31  C30  C41  109.78  3.000
 39Q  H30  C30  C41  110.42  3.000
 39Q  H31  C30  C29  108.74  3.000
 39Q  H30  C30  C29  109.21  3.000
 39Q  C41  C30  C29  111.93  3.000
 39Q  C46  C41  C42  118.73  3.000
 39Q  C46  C41  C30  121.02  3.000
 39Q  C42  C41  C30  120.24  3.000
 39Q  H36  C42  C43  119.65  3.000
 39Q  H36  C42  C41  119.62  3.000
 39Q  C43  C42  C41  120.73  3.000
 39Q  H35  C43  C44  120.08  3.000
 39Q  H35  C43  C42  119.82  3.000
 39Q  C44  C43  C42  120.09  3.000
 39Q  H34  C44  C45  120.17  3.000
 39Q  H34  C44  C43  120.20  3.000
 39Q  C45  C44  C43  119.62  3.000
 39Q  H33  C45  C46  119.82  3.000
 39Q  H33  C45  C44  120.08  3.000
 39Q  C46  C45  C44  120.10  3.000
 39Q  H32  C46  C45  119.52  3.000
 39Q  H32  C46  C41  119.76  3.000
 39Q  C45  C46  C41  120.72  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
 39Q  CONST_01  C21  C20  C19  C18     0.00   0.0  0
 39Q  CONST_02  C21  C24  C25  C18     0.00   0.0  0
 39Q  CONST_03  C24  C25  C18  C19     0.00   0.0  0
 39Q  CONST_04  C24  C21  C20  C19     0.00   0.0  0
 39Q  CONST_05  C25  C18  C19  C20     0.00   0.0  0
 39Q  CONST_06  C25  C24  C21  C20     0.00   0.0  0
 39Q  CONST_07  C44  C43  C42  C41     0.00   0.0  0
 39Q  CONST_08  C44  C45  C46  C41     0.00   0.0  0
 39Q  CONST_09  C45  C46  C41  C42     0.00   0.0  0
 39Q  CONST_10  C45  C44  C43  C42     0.00   0.0  0
 39Q  CONST_11  C46  C41  C42  C43     0.00   0.0  0
 39Q  CONST_12  C46  C45  C44  C43     0.00   0.0  0
 39Q  CONST_13  C20  C19  C18  C17   180.00   0.0  0
 39Q  CONST_14  C24  C25  C18  C17   180.00   0.0  0
 39Q  CONST_15  O22  C21  C20  C19   180.00   0.0  0
 39Q  CONST_16  C25  C24  C21  O22   180.00   0.0  0
 39Q  CONST_17  C43  C42  C41  C30   180.00   0.0  0
 39Q  CONST_18  C45  C46  C41  C30   180.00   0.0  0
 39Q  CONST_19  H12  C20  C19  C18   180.00   0.0  0
 39Q  CONST_20  H13  C24  C25  C18   180.00   0.0  0
 39Q  CONST_21  H23  C25  C18  C19   180.00   0.0  0
 39Q  CONST_22  H27  C19  C20  C21   180.00   0.0  0
 39Q  CONST_23  H35  C43  C42  C41   180.00   0.0  0
 39Q  CONST_24  H33  C45  C46  C41   180.00   0.0  0
 39Q  CONST_25  H32  C46  C41  C42   180.00   0.0  0
 39Q  CONST_26  H34  C44  C43  C42   180.00   0.0  0
 39Q  CONST_27  H36  C42  C43  C44   180.00   0.0  0
 39Q  CONST_28  C11  N1   C2   O3      0.00   0.0  0
 39Q  CONST_29  C11  N1   C2   C4    180.00   0.0  0
 39Q  CONST_30  C16  N15  C13  C11   180.00   0.0  0
 39Q  CONST_31  C16  N15  C13  O14     0.00   0.0  0
 39Q  CONST_32  C29  N28  C26  C16   180.00   0.0  0
 39Q  CONST_33  C29  N28  C26  O27     0.00   0.0  0
 39Q  CONST_34  H1   N1   C2   O3    180.00   0.0  0
 39Q  CONST_35  H21  N15  C13  C11     0.00   0.0  0
 39Q  CONST_36  H28  N28  C26  C16     0.00   0.0  0
 39Q  Var_01    O8   C9   C10  N5     57.51  30.0  1
 39Q  Var_02    O8   C7   C6   N5    -57.16  30.0  1
 39Q  Var_03    C7   C6   N5   C10    56.68  30.0  1
 39Q  Var_04    C9   C10  N5   C6    -56.89  30.0  1
 39Q  Var_05    C10  N5   C4   C2   -164.77  30.0  3
 39Q  Var_06    C19  C18  C17  C16   -78.78  30.0  2
 39Q  Var_07    C24  C21  O22  C23     0.80  30.0  1
 39Q  Var_08    C42  C41  C30  C29   -74.88  30.0  2
 39Q  Var_09    N5   C4   C2   O3     28.49  30.0  3
 39Q  Var_10    H24  C23  O22  C21   179.76  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
 39Q  chir_01  C11  C13  N1   C12  positiv
 39Q  chir_02  C16  N15  C17  C26  negativ
 39Q  chir_03  C29  N28  C31  C30  positiv
 39Q  chir_04  C37  C39  C38  C31  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
 39Q  plan-1  C17  0.020
 39Q  plan-1  C18  0.020
 39Q  plan-1  C19  0.020
 39Q  plan-1  C20  0.020
 39Q  plan-1  C21  0.020
 39Q  plan-1  O22  0.020
 39Q  plan-1  C24  0.020
 39Q  plan-1  C25  0.020
 39Q  plan-1  H27  0.020
 39Q  plan-1  H23  0.020
 39Q  plan-1  H12  0.020
 39Q  plan-1  H13  0.020
 39Q  plan-2  C30  0.020
 39Q  plan-2  C41  0.020
 39Q  plan-2  C42  0.020
 39Q  plan-2  C43  0.020
 39Q  plan-2  C44  0.020
 39Q  plan-2  C45  0.020
 39Q  plan-2  C46  0.020
 39Q  plan-2  H36  0.020
 39Q  plan-2  H35  0.020
 39Q  plan-2  H34  0.020
 39Q  plan-2  H33  0.020
 39Q  plan-2  H32  0.020
 39Q  plan-3  C11  0.020
 39Q  plan-3  C13  0.020
 39Q  plan-3  O14  0.020
 39Q  plan-3  N15  0.020
 39Q  plan-3  C16  0.020
 39Q  plan-3  H21  0.020
 39Q  plan-4  C16  0.020
 39Q  plan-4  C26  0.020
 39Q  plan-4  O27  0.020
 39Q  plan-4  N28  0.020
 39Q  plan-4  C29  0.020
 39Q  plan-4  H28  0.020
 39Q  plan-5  C2   0.020
 39Q  plan-5  O3   0.020
 39Q  plan-5  C4   0.020
 39Q  plan-5  N1   0.020
 39Q  plan-5  C11  0.020
 39Q  plan-5  H1   0.020
 39Q  plan-6  C29  0.020
 39Q  plan-6  C31  0.020
 39Q  plan-6  O32  0.020
 39Q  plan-6  C37  0.020

