# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 06:31:54 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(C(=O)N[C@@H](C3CCCC3)C(O)=O)c4ccc(Br)cc4
#
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
 DUY  DUY  '(2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid'  ligand  78  39  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DUY
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
 DUY  C1   C   C      0   0.560   3.3401   1.1127  -0.0249
 DUY  C2   C   CH1    0  -0.189   4.2819   0.8145   1.1423
 DUY  C3   C   C      0   0.770   5.8626  -0.5322  -0.0897
 DUY  O4   O   OC    -1  -0.614  -4.7724   3.5017   1.9837
 DUY  C5   C   CH3    0  -0.657   9.1529  -1.2619  -1.4077
 DUY  C6   C   CH3    0  -0.667   7.0438  -1.9868  -2.5182
 DUY  O6   O   O      0  -0.490  -1.4448   1.9577   1.8709
 DUY  C7   C   CH3    0  -0.676   7.6813  -2.9125  -0.2553
 DUY  C8   C   CH2    0  -0.268   6.5770   1.5701   1.0749
 DUY  C9   C   CH2    0  -0.467   5.9330   2.1273   2.3362
 DUY  C10  C   CH2    0  -0.473   4.4412   2.0721   2.0228
 DUY  C15  C   CH1    0  -0.138  -3.2975   3.0800   0.1645
 DUY  C16  C   CH1    0  -0.289  -3.9412   3.5889  -1.1303
 DUY  C17  C   CH2    0  -0.434  -4.8816   2.6228  -1.8579
 DUY  C18  C   CH2    0  -0.444  -5.5811   3.5316  -2.8631
 DUY  C19  C   CH2    0  -0.447  -5.8600   4.8159  -2.0703
 DUY  C20  C   CH2    0  -0.441  -4.7774   4.8714  -0.9695
 DUY  C21  C   C      0   0.408  -4.3366   2.6154   1.2185
 DUY  OH   O   O      0  -0.496   3.8044   1.4418  -1.1066
 DUY  N    N   NT     0  -0.499   5.6214   0.5538   0.6687
 DUY  O    O   O2     0  -0.499   7.1188  -0.5457  -0.5290
 DUY  C    C   CT     0   0.191   7.7112  -1.7003  -1.1783
 DUY  O3   O   O      0  -0.529   5.0187  -1.3783  -0.3213
 DUY  N2   N   NT     0  -0.458   2.0136   1.0637   0.2164
 DUY  CE1  C   CH2    0  -0.307   1.0720   1.4917  -0.8041
 DUY  CD1  C   CH2    0  -0.452  -0.0319   0.4624  -0.9883
 DUY  CG   C   CT     0  -0.338  -0.8041   0.2109   0.3137
 DUY  CB   C   C      0   0.618  -1.5673   1.4782   0.7525
 DUY  N3   N   NH1    0  -0.630  -2.3684   2.0197  -0.1732
 DUY  O5   O   O      0  -0.581  -4.6617   1.4169   1.1978
 DUY  CD2  C   C      0   0.193  -1.8352  -0.9033   0.1883
 DUY  CE2  C   C1     0  -0.244  -2.6522  -1.1978   1.2799
 DUY  C24  C   C1     0  -0.218  -3.5858  -2.2177   1.2321
 DUY  C25  C   C      0  -0.131  -3.7173  -2.9586   0.0660
 DUY  BR1  BR  BR     0  -0.055  -4.9891  -4.3546  -0.0120
 DUY  C26  C   C1     0  -0.208  -2.9317  -2.6851  -1.0392
 DUY  C27  C   C1     0  -0.338  -1.9967  -1.6585  -0.9682
 DUY  C28  C   CH2    0  -0.393   0.2342  -0.1850   1.3746
 DUY  C29  C   CH2    0  -0.312   1.3953   0.7952   1.5047
 DUY  H1   H   HCH1   0   0.280   3.9313  -0.0382   1.7265
 DUY  H3   H   HCH3   0   0.236   9.2028  -0.3867  -2.0576
 DUY  H4   H   HCH3   0   0.236   9.6487  -1.0209  -0.4663
 DUY  H5   H   HCH3   0   0.229   9.7132  -2.0654  -1.8855
 DUY  H6   H   HCH3   0   0.245   6.0224  -2.3422  -2.4081
 DUY  H7   H   HCH3   0   0.233   7.0395  -1.0962  -3.1484
 DUY  H8   H   HCH3   0   0.231   7.6129  -2.7567  -3.0415
 DUY  H9   H   HCH3   0   0.235   8.2679  -3.7180  -0.6986
 DUY  H10  H   HCH3   0   0.235   8.1257  -2.6745   0.7127
 DUY  H11  H   HCH3   0   0.245   6.6734  -3.2882  -0.0936
 DUY  H12  H   HCH2   0   0.233   6.6846   2.3442   0.3078
 DUY  H13  H   HCH2   0   0.256   7.5590   1.1406   1.2617
 DUY  H14  H   HCH2   0   0.243   6.1710   1.4866   3.1873
 DUY  H15  H   HCH2   0   0.253   6.2745   3.1352   2.5679
 DUY  H16  H   HCH2   0   0.252   4.1454   2.9664   1.4697
 DUY  H17  H   HCH2   0   0.263   3.8148   2.0241   2.9124
 DUY  H18  H   HCH1   0   0.226  -2.7224   3.9070   0.5911
 DUY  H19  H   HCH1   0   0.231  -3.1169   3.8118  -1.8200
 DUY  H20  H   HCH2   0   0.220  -4.3626   1.7908  -2.3402
 DUY  H21  H   HCH2   0   0.223  -5.6052   2.1911  -1.1624
 DUY  H22  H   HCH2   0   0.216  -4.9054   3.7410  -3.6970
 DUY  H23  H   HCH2   0   0.227  -6.4845   3.0887  -3.2853
 DUY  H24  H   HCH2   0   0.225  -5.8507   5.6996  -2.7095
 DUY  H25  H   HCH2   0   0.222  -6.8529   4.7686  -1.6186
 DUY  H26  H   HCH2   0   0.235  -5.2332   4.9049   0.0191
 DUY  H27  H   HCH2   0   0.224  -4.1462   5.7578  -1.0533
 DUY  H28  H   HCH2   0   0.243   0.6509   2.4653  -0.5256
 DUY  H29  H   HCH2   0   0.273   1.6020   1.6296  -1.7418
 DUY  H30  H   HCH2   0   0.253  -0.6829   0.7872  -1.8021
 DUY  H31  H   HCH2   0   0.254   0.4292  -0.4730  -1.3161
 DUY  H32  H   HNH1   0   0.381  -2.5670   1.4771  -0.9983
 DUY  H33  H   H      0   0.253  -2.5752  -0.6187   2.1908
 DUY  H34  H   H      0   0.275  -4.2035  -2.4216   2.0964
 DUY  H35  H   H      0   0.277  -3.0303  -3.2555  -1.9531
 DUY  H36  H   H      0   0.265  -1.3936  -1.4684  -1.8454
 DUY  H37  H   HCH2   0   0.253  -0.2303  -0.2981   2.3546
 DUY  H38  H   HCH2   0   0.245   0.6318  -1.1654   1.0988
 DUY  H39  H   HCH2   0   0.267   2.1156   0.3652   2.1940
 DUY  H40  H   HCH2   0   0.252   1.0553   1.7336   1.9477

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
 DUY  C8   C9   single    1.522  0.020  1.522
 DUY  C8   N    single    1.453  0.020  1.453
 DUY  O3   C3   double    1.217  0.020  1.217
 DUY  C9   C10  single    1.525  0.020  1.525
 DUY  N    C3   single    1.346  0.020  1.346
 DUY  N    C2   single    1.444  0.020  1.444
 DUY  C3   O    single    1.331  0.020  1.331
 DUY  C10  C2   single    1.543  0.020  1.543
 DUY  C7   C    single    1.524  0.020  1.524
 DUY  O    C    single    1.451  0.020  1.451
 DUY  C2   C1   single    1.529  0.020  1.529
 DUY  OH   C1   double    1.222  0.020  1.222
 DUY  C6   C    single    1.524  0.020  1.524
 DUY  C    C5   single    1.524  0.020  1.524
 DUY  C1   N2   single    1.349  0.020  1.349
 DUY  N2   CE1  single    1.453  0.020  1.453
 DUY  N2   C29  single    1.454  0.020  1.454
 DUY  CE1  CD1  single    1.521  0.020  1.521
 DUY  C29  C28  single    1.525  0.020  1.525
 DUY  O5   C21  deloc     1.242  0.020  1.242
 DUY  CD1  CG   single    1.534  0.020  1.534
 DUY  C28  CG   single    1.536  0.020  1.536
 DUY  C21  O4   deloc     1.249  0.020  1.249
 DUY  C21  C15  single    1.551  0.020  1.551
 DUY  CG   CB   single    1.543  0.020  1.543
 DUY  CG   CD2  single    1.523  0.020  1.523
 DUY  CB   O6   double    1.223  0.020  1.223
 DUY  CB   N3   single    1.339  0.020  1.339
 DUY  N3   C15  single    1.450  0.020  1.450
 DUY  C15  C16  single    1.533  0.020  1.533
 DUY  CD2  CE2  aromatic  1.395  0.020  1.395
 DUY  CD2  C27  aromatic  1.391  0.020  1.391
 DUY  CE2  C24  aromatic  1.384  0.020  1.384
 DUY  C27  C26  aromatic  1.390  0.020  1.390
 DUY  C16  C20  single    1.539  0.020  1.539
 DUY  C16  C17  single    1.532  0.020  1.532
 DUY  C20  C19  single    1.545  0.020  1.545
 DUY  C24  C25  aromatic  1.388  0.020  1.388
 DUY  C17  C18  single    1.525  0.020  1.525
 DUY  C26  C25  aromatic  1.383  0.020  1.383
 DUY  C19  C18  single    1.535  0.020  1.535
 DUY  C25  BR1  single    1.890  0.020  1.890
 DUY  C2   H1   single    0.970  0.020  1.090
 DUY  C5   H3   single    0.970  0.020  1.090
 DUY  C5   H4   single    0.970  0.020  1.090
 DUY  C5   H5   single    0.970  0.020  1.090
 DUY  C6   H6   single    0.970  0.020  1.090
 DUY  C6   H7   single    0.970  0.020  1.090
 DUY  C6   H8   single    0.970  0.020  1.090
 DUY  C7   H9   single    0.970  0.020  1.090
 DUY  C7   H10  single    0.970  0.020  1.090
 DUY  C7   H11  single    0.970  0.020  1.090
 DUY  C8   H12  single    0.970  0.020  1.090
 DUY  C8   H13  single    0.970  0.020  1.090
 DUY  C9   H14  single    0.970  0.020  1.090
 DUY  C9   H15  single    0.970  0.020  1.090
 DUY  C10  H16  single    0.970  0.020  1.090
 DUY  C10  H17  single    0.970  0.020  1.090
 DUY  C15  H18  single    0.970  0.020  1.090
 DUY  C16  H19  single    0.970  0.020  1.090
 DUY  C17  H20  single    0.970  0.020  1.090
 DUY  C17  H21  single    0.970  0.020  1.090
 DUY  C18  H22  single    0.970  0.020  1.090
 DUY  C18  H23  single    0.970  0.020  1.090
 DUY  C19  H24  single    0.970  0.020  1.090
 DUY  C19  H25  single    0.970  0.020  1.090
 DUY  C20  H26  single    0.970  0.020  1.090
 DUY  C20  H27  single    0.970  0.020  1.090
 DUY  CE1  H28  single    0.970  0.020  1.090
 DUY  CE1  H29  single    0.970  0.020  1.090
 DUY  CD1  H30  single    0.970  0.020  1.090
 DUY  CD1  H31  single    0.970  0.020  1.090
 DUY  N3   H32  single    0.890  0.020  1.040
 DUY  CE2  H33  single    0.930  0.020  1.080
 DUY  C24  H34  single    0.930  0.020  1.080
 DUY  C26  H35  single    0.930  0.020  1.080
 DUY  C27  H36  single    0.930  0.020  1.080
 DUY  C28  H37  single    0.970  0.020  1.090
 DUY  C28  H38  single    0.970  0.020  1.090
 DUY  C29  H39  single    0.970  0.020  1.090
 DUY  C29  H40  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
 DUY  N2   C1   OH   122.79  3.000
 DUY  N2   C1   C2   117.51  3.000
 DUY  OH   C1   C2   119.61  3.000
 DUY  H1   C2   N    109.41  3.000
 DUY  H1   C2   C10  111.37  3.000
 DUY  N    C2   C10  103.79  3.000
 DUY  H1   C2   C1   111.29  3.000
 DUY  C10  C2   C1   109.89  3.000
 DUY  N    C2   C1   110.86  3.000
 DUY  O3   C3   O    125.77  3.000
 DUY  O    C3   N    111.30  3.000
 DUY  O3   C3   N    122.93  3.000
 DUY  H5   C5   H4   107.92  3.000
 DUY  H5   C5   H3   107.86  3.000
 DUY  H4   C5   H3   108.42  3.000
 DUY  H5   C5   C    109.88  3.000
 DUY  H4   C5   C    111.32  3.000
 DUY  H3   C5   C    111.32  3.000
 DUY  H8   C6   H7   107.52  3.000
 DUY  H8   C6   H6   107.94  3.000
 DUY  H7   C6   H6   108.77  3.000
 DUY  H8   C6   C    109.02  3.000
 DUY  H7   C6   C    110.86  3.000
 DUY  H6   C6   C    112.57  3.000
 DUY  H11  C7   H10  108.71  3.000
 DUY  H11  C7   H9   107.68  3.000
 DUY  H10  C7   H9   107.61  3.000
 DUY  H11  C7   C    112.52  3.000
 DUY  H10  C7   C    110.84  3.000
 DUY  H9   C7   C    109.31  3.000
 DUY  H13  C8   H12  108.09  3.000
 DUY  H13  C8   N    111.44  3.000
 DUY  H12  C8   N    111.30  3.000
 DUY  H13  C8   C9   112.59  3.000
 DUY  H12  C8   C9   111.31  3.000
 DUY  N    C8   C9   102.09  3.000
 DUY  H15  C9   H14  108.00  3.000
 DUY  H15  C9   C10  112.57  3.000
 DUY  H14  C9   C10  110.62  3.000
 DUY  H15  C9   C8   112.49  3.000
 DUY  H14  C9   C8   109.82  3.000
 DUY  C10  C9   C8   103.31  3.000
 DUY  H17  C10  H16  107.09  3.000
 DUY  H17  C10  C9   113.34  3.000
 DUY  H16  C10  C9   109.83  3.000
 DUY  H17  C10  C2   111.76  3.000
 DUY  H16  C10  C2   110.51  3.000
 DUY  C9   C10  C2   104.34  3.000
 DUY  H18  C15  N3   107.87  3.000
 DUY  H18  C15  C21  108.28  3.000
 DUY  N3   C15  C21  111.62  3.000
 DUY  H18  C15  C16  107.41  3.000
 DUY  N3   C15  C16  108.37  3.000
 DUY  C21  C15  C16  113.08  3.000
 DUY  H19  C16  C20  107.72  3.000
 DUY  H19  C16  C17  106.90  3.000
 DUY  C20  C16  C17  103.98  3.000
 DUY  H19  C16  C15  106.42  3.000
 DUY  C17  C16  C15  116.72  3.000
 DUY  C20  C16  C15  114.60  3.000
 DUY  H21  C17  H20  107.14  3.000
 DUY  H21  C17  C18  110.56  3.000
 DUY  H20  C17  C18  112.37  3.000
 DUY  H21  C17  C16  110.70  3.000
 DUY  H20  C17  C16  113.47  3.000
 DUY  C18  C17  C16  102.64  3.000
 DUY  H23  C18  H22  107.11  3.000
 DUY  H23  C18  C19  112.90  3.000
 DUY  H22  C18  C19  110.24  3.000
 DUY  H23  C18  C17  113.14  3.000
 DUY  H22  C18  C17  109.47  3.000
 DUY  C19  C18  C17  103.98  3.000
 DUY  H25  C19  H24  106.58  3.000
 DUY  H25  C19  C20  110.12  3.000
 DUY  H24  C19  C20  112.49  3.000
 DUY  H25  C19  C18  110.04  3.000
 DUY  H24  C19  C18  111.95  3.000
 DUY  C20  C19  C18  105.71  3.000
 DUY  H27  C20  H26  106.67  3.000
 DUY  H27  C20  C19  112.31  3.000
 DUY  H26  C20  C19  110.77  3.000
 DUY  H27  C20  C16  110.76  3.000
 DUY  H26  C20  C16  110.35  3.000
 DUY  C19  C20  C16  106.04  3.000
 DUY  O5   C21  C15  116.94  3.000
 DUY  C15  C21  O4   115.93  3.000
 DUY  O5   C21  O4   127.12  3.000
 DUY  C8   N    C3   127.15  3.000
 DUY  C3   N    C2   119.76  3.000
 DUY  C8   N    C2   113.08  3.000
 DUY  C    O    C3   122.76  3.000
 DUY  O    C    C7   110.72  3.000
 DUY  O    C    C6   111.36  3.000
 DUY  C7   C    C6   111.99  3.000
 DUY  C6   C    C5   109.63  3.000
 DUY  O    C    C5   102.98  3.000
 DUY  C7   C    C5   109.79  3.000
 DUY  C29  N2   CE1  113.65  3.000
 DUY  C29  N2   C1   125.68  3.000
 DUY  CE1  N2   C1   120.06  3.000
 DUY  H29  CE1  H28  107.09  3.000
 DUY  H29  CE1  CD1  109.62  3.000
 DUY  H28  CE1  CD1  110.67  3.000
 DUY  H29  CE1  N2   109.12  3.000
 DUY  H28  CE1  N2   109.39  3.000
 DUY  CD1  CE1  N2   110.86  3.000
 DUY  H31  CD1  H30  106.41  3.000
 DUY  H31  CD1  CG   109.05  3.000
 DUY  H30  CD1  CG   112.41  3.000
 DUY  H31  CD1  CE1  108.02  3.000
 DUY  H30  CD1  CE1  108.78  3.000
 DUY  CG   CD1  CE1  111.93  3.000
 DUY  C28  CG   CD2  109.01  3.000
 DUY  CD2  CG   CB   106.82  3.000
 DUY  C28  CG   CB   110.46  3.000
 DUY  CD2  CG   CD1  113.00  3.000
 DUY  CB   CG   CD1  110.83  3.000
 DUY  C28  CG   CD1  106.74  3.000
 DUY  N3   CB   CG   115.57  3.000
 DUY  N3   CB   O6   122.26  3.000
 DUY  CG   CB   O6   122.17  3.000
 DUY  H32  N3   CB   117.81  3.000
 DUY  H32  N3   C15  117.29  3.000
 DUY  CB   N3   C15  121.22  3.000
 DUY  C27  CD2  CE2  117.91  3.000
 DUY  C27  CD2  CG   122.98  3.000
 DUY  CE2  CD2  CG   119.11  3.000
 DUY  H33  CE2  C24  118.14  3.000
 DUY  H33  CE2  CD2  120.27  3.000
 DUY  C24  CE2  CD2  121.59  3.000
 DUY  H34  C24  C25  121.10  3.000
 DUY  H34  C24  CE2  119.78  3.000
 DUY  C25  C24  CE2  119.12  3.000
 DUY  C26  C25  BR1  119.68  3.000
 DUY  BR1  C25  C24  119.52  3.000
 DUY  C26  C25  C24  120.79  3.000
 DUY  H35  C26  C27  119.59  3.000
 DUY  H35  C26  C25  121.26  3.000
 DUY  C27  C26  C25  119.15  3.000
 DUY  H36  C27  C26  117.61  3.000
 DUY  H36  C27  CD2  120.95  3.000
 DUY  C26  C27  CD2  121.43  3.000
 DUY  H38  C28  H37  106.77  3.000
 DUY  H38  C28  C29  108.72  3.000
 DUY  H37  C28  C29  108.32  3.000
 DUY  H38  C28  CG   107.62  3.000
 DUY  H37  C28  CG   111.07  3.000
 DUY  C29  C28  CG   114.07  3.000
 DUY  H40  C29  H39  106.82  3.000
 DUY  H40  C29  C28  110.48  3.000
 DUY  H39  C29  C28  107.75  3.000
 DUY  H40  C29  N2   109.46  3.000
 DUY  H39  C29  N2   110.70  3.000
 DUY  C28  C29  N2   111.52  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
 DUY  CONST_01  C25  C24  CE2  CD2    0.00   0.0  0
 DUY  CONST_02  C25  C26  C27  CD2    0.00   0.0  0
 DUY  CONST_03  C26  C27  CD2  CE2    0.00   0.0  0
 DUY  CONST_04  C26  C25  C24  CE2    0.00   0.0  0
 DUY  CONST_05  C27  CD2  CE2  C24    0.00   0.0  0
 DUY  CONST_06  C27  C26  C25  C24    0.00   0.0  0
 DUY  CONST_07  C24  CE2  CD2  CG   180.00   0.0  0
 DUY  CONST_08  C26  C27  CD2  CG   180.00   0.0  0
 DUY  CONST_09  BR1  C25  C24  CE2  180.00   0.0  0
 DUY  CONST_10  C27  C26  C25  BR1  180.00   0.0  0
 DUY  CONST_11  CE1  N2   C1   C2   180.00   0.0  0
 DUY  CONST_12  C29  N2   C1   C2     0.00   0.0  0
 DUY  CONST_13  H33  CE2  CD2  CG     0.00   0.0  0
 DUY  CONST_14  H36  C27  CD2  CG     0.00   0.0  0
 DUY  CONST_15  H34  C24  CE2  CD2  180.00   0.0  0
 DUY  CONST_16  H35  C26  C27  CD2  180.00   0.0  0
 DUY  CONST_17  CE1  N2   C1   OH     0.00   0.0  0
 DUY  CONST_18  C29  N2   C1   OH   180.00   0.0  0
 DUY  CONST_19  CG   CB   N3   C15  180.00   0.0  0
 DUY  CONST_20  H32  N3   CB   CG     0.00   0.0  0
 DUY  CONST_21  C15  N3   CB   O6     0.00   0.0  0
 DUY  Var_01    C9   C8   N    C2    25.44  30.0  1
 DUY  Var_02    C8   C9   C10  C2    33.69  30.0  1
 DUY  Var_03    N    C8   C9   C10  -35.55  30.0  1
 DUY  Var_04    C18  C19  C20  C16   -2.08  30.0  1
 DUY  Var_05    C19  C18  C17  C16  -41.03  30.0  1
 DUY  Var_06    C20  C19  C18  C17   26.63  30.0  1
 DUY  Var_07    CG   CD1  CE1  N2    58.64  30.0  1
 DUY  Var_08    CG   C28  C29  N2   -52.10  30.0  1
 DUY  Var_09    C28  C29  N2   CE1   53.14  30.0  1
 DUY  Var_10    C29  N2   CE1  CD1  -56.75  30.0  1
 DUY  Var_11    O3   C3   N    C2    -5.77  30.0  2
 DUY  Var_12    C7   C    O    C3   -59.27  30.0  3
 DUY  Var_13    H9   C7   C    C5   -58.08  30.0  3
 DUY  Var_14    H6   C6   C    C5   177.73  30.0  3
 DUY  Var_15    H3   C5   C    C6    57.23  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
 DUY  chir_01  C2   N    C10  C1   negativ
 DUY  chir_02  C15  C21  N3   C16  negativ
 DUY  chir_03  C16  C17  C20  C15  negativ
 DUY  chir_04  CG   C28  CD1  CD2  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
 DUY  plan-1  C1   0.020
 DUY  plan-1  C2   0.020
 DUY  plan-1  OH   0.020
 DUY  plan-1  N2   0.020
 DUY  plan-1  CE1  0.020
 DUY  plan-1  C29  0.020
 DUY  plan-2  O6   0.020
 DUY  plan-2  C15  0.020
 DUY  plan-2  CG   0.020
 DUY  plan-2  CB   0.020
 DUY  plan-2  N3   0.020
 DUY  plan-2  H32  0.020
 DUY  plan-3  CG   0.020
 DUY  plan-3  CD2  0.020
 DUY  plan-3  CE2  0.020
 DUY  plan-3  C24  0.020
 DUY  plan-3  C25  0.020
 DUY  plan-3  BR1  0.020
 DUY  plan-3  C26  0.020
 DUY  plan-3  C27  0.020
 DUY  plan-3  H33  0.020
 DUY  plan-3  H34  0.020
 DUY  plan-3  H35  0.020
 DUY  plan-3  H36  0.020
 DUY  plan-4  O4   0.020
 DUY  plan-4  C15  0.020
 DUY  plan-4  C21  0.020
 DUY  plan-4  O5   0.020
 DUY  plan-5  C3   0.020
 DUY  plan-5  N    0.020
 DUY  plan-5  O    0.020
 DUY  plan-5  O3   0.020

