# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 15:37:33 2021
#   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  79  39  .  2022-07-24  2022-11-17
;
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   0.576  -12.4666   9.4516   -9.0489
 DUY  C2   C   CR15  0  -0.230  -12.9125  10.7852   -9.6620
 DUY  C3   C   C     0   0.765  -10.6744  11.6343  -10.2358
 DUY  O4   O   OH1   0  -0.591  -18.4105   8.2872   -3.4900
 DUY  C5   C   CH3   0  -0.668   -9.6678  11.7219   -6.7611
 DUY  C6   C   CH3   0  -0.668   -8.7200  13.2488   -8.4895
 DUY  O6   O   O     0  -0.464  -14.4877   7.2683   -4.7849
 DUY  C7   C   CH3   0  -0.676   -8.3134  10.7580   -8.6172
 DUY  C8   C   CH2   0  -0.248  -12.2784  11.0445  -11.9893
 DUY  C9   C   CH2   0  -0.487  -13.5599  10.2212  -11.9018
 DUY  C10  C   CH2   0  -0.466  -14.1524  10.6124  -10.5514
 DUY  C15  C   CH1   0  -0.226  -16.1389   8.6211   -2.9698
 DUY  C16  C   CH1   0  -0.251  -16.3860   9.2840   -1.6053
 DUY  C17  C   CH2   0  -0.444  -15.2018   9.0591   -0.6317
 DUY  C18  C   CH2   0  -0.448  -14.5842  10.4399   -0.4049
 DUY  C19  C   CH2   0  -0.439  -15.7791  11.3832   -0.5075
 DUY  C20  C   CH2   0  -0.470  -16.5813  10.8172   -1.6800
 DUY  C21  C   C     0   0.557  -17.2973   8.8578   -3.9280
 DUY  OH   O   O     0  -0.484  -11.5634   8.8128   -9.5656
 DUY  N    N   NR5   0  -0.487  -11.9194  11.2637  -10.5947
 DUY  O    O   O2    0  -0.502  -10.5608  11.6823   -8.9100
 DUY  C    C   CT    0   0.201   -9.2927  11.8602   -8.2316
 DUY  O3   O   O     0  -0.525   -9.7992  11.9126  -11.0334
 DUY  N2   N   NT    0  -0.450  -13.1420   9.0149   -7.9646
 DUY  CE1  C   CH2   0  -0.321  -12.6935   7.8476   -7.2274
 DUY  CD1  C   CH2   0  -0.418  -12.1040   8.2594   -5.8806
 DUY  CG   C   CT    0  -0.328  -13.0035   9.1817   -5.0352
 DUY  CB   C   C     0   0.617  -14.2027   8.4070   -4.4562
 DUY  N3   N   NH1   0  -0.622  -14.9168   9.0970   -3.5499
 DUY  O5   O   O     0  -0.424  -17.2196   9.4881   -4.9500
 DUY  CD2  C   CR6   0   0.160  -12.1978   9.7241   -3.8596
 DUY  CE2  C   CR16  0  -0.322  -12.0143  11.0819   -3.6243
 DUY  C24  C   CR16  0  -0.202  -11.2947  11.5359   -2.5245
 DUY  C25  C   CR6   0  -0.122  -10.7543  10.6165   -1.6445
 DUY  BR1  BR  BR    0  -0.046   -9.7883  11.2184   -0.1384
 DUY  C26  C   CR16  0  -0.214  -10.9224   9.2534   -1.8497
 DUY  C27  C   CR16  0  -0.276  -11.6393   8.8225   -2.9517
 DUY  C28  C   CH2   0  -0.437  -13.5446  10.3058   -5.9414
 DUY  C29  C   CH2   0  -0.347  -14.1414   9.7690   -7.2333
 DUY  H1   H   HCR5  0   0.288  -13.0873  11.5262   -8.8812
 DUY  H2   H   HOH1  0   0.485  -19.1419   8.4649   -4.1008
 DUY  H3   H   HCH3  0   0.234  -10.4124  12.4635   -6.4679
 DUY  H4   H   HCH3  0   0.238  -10.0651  10.7281   -6.5475
 DUY  H5   H   HCH3  0   0.233   -8.7872  11.8678   -6.1364
 DUY  H6   H   HCH3  0   0.234   -9.4627  14.0212   -8.2826
 DUY  H7   H   HCH3  0   0.231   -7.8748  13.4182   -7.8211
 DUY  H8   H   HCH3  0   0.244   -8.3683  13.3690   -9.5114
 DUY  H9   H   HCH3  0   0.233   -7.4497  10.7937   -7.9515
 DUY  H10  H   HCH3  0   0.239   -8.7763   9.7756   -8.5099
 DUY  H11  H   HCH3  0   0.244   -7.9508  10.8620   -9.6375
 DUY  H12  H   HCH2  0   0.244  -11.4869  10.5210  -12.5254
 DUY  H13  H   HCH2  0   0.234  -12.4500  11.9980  -12.4954
 DUY  H14  H   HCH2  0   0.256  -14.2365  10.4246  -12.7305
 DUY  H15  H   HCH2  0   0.245  -13.3279   9.1555  -11.9215
 DUY  H16  H   HCH2  0   0.260  -14.6771  11.5670  -10.6212
 DUY  H17  H   HCH2  0   0.262  -14.8565   9.8783  -10.1610
 DUY  H18  H   HCH1  0   0.305  -16.0555   7.5422   -2.8101
 DUY  H19  H   HCH1  0   0.272  -17.2837   8.8255   -1.1894
 DUY  H20  H   HCH2  0   0.239  -15.5822   8.6668    0.3132
 DUY  H21  H   HCH2  0   0.242  -14.4799   8.3342   -1.0110
 DUY  H22  H   HCH2  0   0.237  -14.0572  10.5137    0.5472
 DUY  H23  H   HCH2  0   0.219  -13.8523  10.6665   -1.1872
 DUY  H24  H   HCH2  0   0.236  -15.4961  12.4259   -0.6575
 DUY  H25  H   HCH2  0   0.224  -16.3703  11.3346    0.4111
 DUY  H26  H   HCH2  0   0.218  -16.1937  11.2321   -2.6169
 DUY  H27  H   HCH2  0   0.255  -17.6358  11.0932   -1.6471
 DUY  H28  H   HCH2  0   0.256  -13.5372   7.1702   -7.0946
 DUY  H29  H   HCH2  0   0.267  -11.9403   7.3199   -7.8060
 DUY  H30  H   HCH2  0   0.256  -11.8379   7.3599   -5.3235
 DUY  H31  H   HCH2  0   0.254  -11.1684   8.7942   -6.0681
 DUY  H32  H   HNH1  0   0.391  -14.6372  10.0413   -3.3402
 DUY  H33  H   HCR6  0   0.268  -12.4327  11.8242   -4.2901
 DUY  H34  H   HCR6  0   0.281  -11.1721  12.5994   -2.3698
 DUY  H35  H   HCR6  0   0.281  -10.5070   8.5283   -1.1629
 DUY  H36  H   HCR6  0   0.265  -11.7688   7.7559   -3.0919
 DUY  H37  H   HCH2  0   0.253  -12.7218  10.9757   -6.2031
 DUY  H38  H   HCH2  0   0.256  -14.2917  10.9159   -5.4289
 DUY  H39  H   HCH2  0   0.281  -14.5364  10.5899   -7.8248
 DUY  H40  H   HCH2  0   0.266  -14.9910   9.1113   -7.0305

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    1.526  0.020  1.526
 DUY  C8   N    single    1.457  0.020  1.457
 DUY  O3   C3   double    1.216  0.020  1.216
 DUY  C9   C10  single    1.526  0.020  1.526
 DUY  N    C3   single    1.348  0.020  1.348
 DUY  N    C2   single    1.444  0.020  1.444
 DUY  C3   O    single    1.331  0.020  1.331
 DUY  C10  C2   single    1.536  0.020  1.536
 DUY  C7   C    single    1.524  0.020  1.524
 DUY  O    C    single    1.449  0.020  1.449
 DUY  C2   C1   single    1.534  0.020  1.534
 DUY  OH   C1   double    1.221  0.020  1.221
 DUY  C6   C    single    1.524  0.020  1.524
 DUY  C    C5   single    1.524  0.020  1.524
 DUY  C1   N2   single    1.350  0.020  1.350
 DUY  N2   CE1  single    1.452  0.020  1.452
 DUY  N2   C29  single    1.450  0.020  1.450
 DUY  CE1  CD1  single    1.527  0.020  1.527
 DUY  C29  C28  single    1.521  0.020  1.521
 DUY  O5   C21  double    1.203  0.020  1.203
 DUY  CD1  CG   single    1.541  0.020  1.541
 DUY  C28  CG   single    1.542  0.020  1.542
 DUY  C21  O4   single    1.325  0.020  1.325
 DUY  C21  C15  single    1.522  0.020  1.522
 DUY  CG   CB   single    1.541  0.020  1.541
 DUY  CG   CD2  single    1.525  0.020  1.525
 DUY  CB   O6   double    1.219  0.020  1.219
 DUY  CB   N3   single    1.344  0.020  1.344
 DUY  N3   C15  single    1.434  0.020  1.434
 DUY  C15  C16  single    1.537  0.020  1.537
 DUY  CD2  CE2  aromatic  1.390  0.020  1.390
 DUY  CD2  C27  aromatic  1.396  0.020  1.396
 DUY  CE2  C24  aromatic  1.391  0.020  1.391
 DUY  C27  C26  aromatic  1.383  0.020  1.383
 DUY  C16  C20  single    1.547  0.020  1.547
 DUY  C16  C17  single    1.549  0.020  1.549
 DUY  C20  C19  single    1.529  0.020  1.529
 DUY  C24  C25  aromatic  1.383  0.020  1.383
 DUY  C17  C18  single    1.529  0.020  1.529
 DUY  C26  C25  aromatic  1.389  0.020  1.389
 DUY  C19  C18  single    1.526  0.020  1.526
 DUY  C25  BR1  single    1.888  0.020  1.888
 DUY  C2   H1   single    0.970  0.020  1.090
 DUY  O4   H2   single    0.850  0.020  0.980
 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    0.860  0.020  1.020
 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   122.74  3.000
 DUY  N2   C1   C2   117.18  3.000
 DUY  OH   C1   C2   120.05  3.000
 DUY  H1   C2   N    110.33  3.000
 DUY  H1   C2   C10  111.21  3.000
 DUY  N    C2   C10  102.62  3.000
 DUY  H1   C2   C1   110.56  3.000
 DUY  C10  C2   C1   111.62  3.000
 DUY  N    C2   C1   110.26  3.000
 DUY  O3   C3   O    125.68  3.000
 DUY  O    C3   N    110.73  3.000
 DUY  O3   C3   N    123.57  3.000
 DUY  H2   O4   C21  110.28  3.000
 DUY  H5   C5   H4   107.70  3.000
 DUY  H5   C5   H3   107.85  3.000
 DUY  H4   C5   H3   108.53  3.000
 DUY  H5   C5   C    110.01  3.000
 DUY  H4   C5   C    111.17  3.000
 DUY  H3   C5   C    111.45  3.000
 DUY  H8   C6   H7   107.95  3.000
 DUY  H8   C6   H6   108.67  3.000
 DUY  H7   C6   H6   107.53  3.000
 DUY  H8   C6   C    112.41  3.000
 DUY  H7   C6   C    109.20  3.000
 DUY  H6   C6   C    110.92  3.000
 DUY  H11  C7   H10  108.64  3.000
 DUY  H11  C7   H9   107.77  3.000
 DUY  H10  C7   H9   107.77  3.000
 DUY  H11  C7   C    112.48  3.000
 DUY  H10  C7   C    110.71  3.000
 DUY  H9   C7   C    109.31  3.000
 DUY  H13  C8   H12  107.77  3.000
 DUY  H13  C8   N    110.54  3.000
 DUY  H12  C8   N    111.35  3.000
 DUY  H13  C8   C9   111.44  3.000
 DUY  H12  C8   C9   112.27  3.000
 DUY  N    C8   C9   103.49  3.000
 DUY  H15  C9   H14  107.51  3.000
 DUY  H15  C9   C10  110.43  3.000
 DUY  H14  C9   C10  112.61  3.000
 DUY  H15  C9   C8   110.34  3.000
 DUY  H14  C9   C8   112.17  3.000
 DUY  C10  C9   C8   103.80  3.000
 DUY  H17  C10  H16  107.55  3.000
 DUY  H17  C10  C9   113.29  3.000
 DUY  H16  C10  C9   110.75  3.000
 DUY  H17  C10  C2   112.96  3.000
 DUY  H16  C10  C2   109.07  3.000
 DUY  C9   C10  C2   103.17  3.000
 DUY  H18  C15  N3   108.75  3.000
 DUY  H18  C15  C21  107.66  3.000
 DUY  N3   C15  C21  110.02  3.000
 DUY  H18  C15  C16  107.94  3.000
 DUY  N3   C15  C16  110.67  3.000
 DUY  C21  C15  C16  111.68  3.000
 DUY  H19  C16  C20  109.34  3.000
 DUY  H19  C16  C17  109.18  3.000
 DUY  C20  C16  C17  105.70  3.000
 DUY  H19  C16  C15  106.83  3.000
 DUY  C17  C16  C15  111.86  3.000
 DUY  C20  C16  C15  113.88  3.000
 DUY  H21  C17  H20  107.02  3.000
 DUY  H21  C17  C18  112.59  3.000
 DUY  H20  C17  C18  109.69  3.000
 DUY  H21  C17  C16  112.56  3.000
 DUY  H20  C17  C16  109.25  3.000
 DUY  C18  C17  C16  105.71  3.000
 DUY  H23  C18  H22  106.66  3.000
 DUY  H23  C18  C19  110.33  3.000
 DUY  H22  C18  C19  113.28  3.000
 DUY  H23  C18  C17  110.54  3.000
 DUY  H22  C18  C17  112.68  3.000
 DUY  C19  C18  C17  103.41  3.000
 DUY  H25  C19  H24  107.35  3.000
 DUY  H25  C19  C20  110.12  3.000
 DUY  H24  C19  C20  112.61  3.000
 DUY  H25  C19  C18  109.85  3.000
 DUY  H24  C19  C18  113.39  3.000
 DUY  C20  C19  C18  103.51  3.000
 DUY  H27  C20  H26  105.78  3.000
 DUY  H27  C20  C19  112.98  3.000
 DUY  H26  C20  C19  109.27  3.000
 DUY  H27  C20  C16  111.80  3.000
 DUY  H26  C20  C16  111.83  3.000
 DUY  C19  C20  C16  105.28  3.000
 DUY  O5   C21  C15  124.55  3.000
 DUY  C15  C21  O4   111.36  3.000
 DUY  O5   C21  O4   124.08  3.000
 DUY  C8   N    C3   121.61  3.000
 DUY  C3   N    C2   123.67  3.000
 DUY  C8   N    C2   113.52  3.000
 DUY  C    O    C3   123.04  3.000
 DUY  O    C    C7   110.80  3.000
 DUY  O    C    C6   111.19  3.000
 DUY  C7   C    C6   112.00  3.000
 DUY  C6   C    C5   109.79  3.000
 DUY  O    C    C5   103.02  3.000
 DUY  C7   C    C5   109.68  3.000
 DUY  C29  N2   CE1  112.03  3.000
 DUY  C29  N2   C1   125.57  3.000
 DUY  CE1  N2   C1   120.89  3.000
 DUY  H29  CE1  H28  107.44  3.000
 DUY  H29  CE1  CD1  109.45  3.000
 DUY  H28  CE1  CD1  111.03  3.000
 DUY  H29  CE1  N2   109.53  3.000
 DUY  H28  CE1  N2   108.81  3.000
 DUY  CD1  CE1  N2   110.51  3.000
 DUY  H31  CD1  H30  106.38  3.000
 DUY  H31  CD1  CG   107.50  3.000
 DUY  H30  CD1  CG   110.84  3.000
 DUY  H31  CD1  CE1  108.11  3.000
 DUY  H30  CD1  CE1  108.80  3.000
 DUY  CG   CD1  CE1  114.84  3.000
 DUY  C28  CG   CD2  112.29  3.000
 DUY  CD2  CG   CB   107.48  3.000
 DUY  C28  CG   CB   108.32  3.000
 DUY  CD2  CG   CD1  109.12  3.000
 DUY  CB   CG   CD1  111.07  3.000
 DUY  C28  CG   CD1  108.59  3.000
 DUY  N3   CB   CG   114.12  3.000
 DUY  N3   CB   O6   122.48  3.000
 DUY  CG   CB   O6   123.40  3.000
 DUY  H32  N3   CB   118.31  3.000
 DUY  H32  N3   C15  117.62  3.000
 DUY  CB   N3   C15  123.71  3.000
 DUY  C27  CD2  CE2  117.90  3.000
 DUY  C27  CD2  CG   118.89  3.000
 DUY  CE2  CD2  CG   123.20  3.000
 DUY  H33  CE2  C24  117.59  3.000
 DUY  H33  CE2  CD2  121.01  3.000
 DUY  C24  CE2  CD2  121.40  3.000
 DUY  H34  C24  C25  121.23  3.000
 DUY  H34  C24  CE2  119.52  3.000
 DUY  C25  C24  CE2  119.24  3.000
 DUY  C26  C25  BR1  119.52  3.000
 DUY  BR1  C25  C24  119.72  3.000
 DUY  C26  C25  C24  120.76  3.000
 DUY  H35  C26  C27  119.73  3.000
 DUY  H35  C26  C25  121.18  3.000
 DUY  C27  C26  C25  119.08  3.000
 DUY  H36  C27  C26  118.14  3.000
 DUY  H36  C27  CD2  120.24  3.000
 DUY  C26  C27  CD2  121.62  3.000
 DUY  H38  C28  H37  106.56  3.000
 DUY  H38  C28  C29  109.10  3.000
 DUY  H37  C28  C29  107.96  3.000
 DUY  H38  C28  CG   111.81  3.000
 DUY  H37  C28  CG   108.87  3.000
 DUY  C29  C28  CG   112.31  3.000
 DUY  H40  C29  H39  105.85  3.000
 DUY  H40  C29  C28  111.08  3.000
 DUY  H39  C29  C28  109.79  3.000
 DUY  H40  C29  N2   108.43  3.000
 DUY  H39  C29  N2   111.66  3.000
 DUY  C28  C29  N2   109.97  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  CONST_22  H2   O4   C21  C15  180.00   0.0  0
 DUY  Var_01    C9   C8   N    C2    -6.08  30.0  1
 DUY  Var_02    C8   C9   C10  C2   -36.50  30.0  1
 DUY  Var_03    N    C8   C9   C10   26.39  30.0  1
 DUY  Var_04    C18  C19  C20  C16   34.16  30.0  1
 DUY  Var_05    C19  C18  C17  C16   32.10  30.0  1
 DUY  Var_06    C20  C19  C18  C17  -41.00  30.0  1
 DUY  Var_07    CG   CD1  CE1  N2    51.40  30.0  1
 DUY  Var_08    CG   C28  C29  N2   -58.50  30.0  1
 DUY  Var_09    C28  C29  N2   CE1   62.90  30.0  1
 DUY  Var_10    C29  N2   CE1  CD1  -58.74  30.0  1
 DUY  Var_11    O3   C3   N    C2   172.57  30.0  2
 DUY  Var_12    C7   C    O    C3   -57.87  30.0  3
 DUY  Var_13    H9   C7   C    C5   -55.59  30.0  3
 DUY  Var_14    H6   C6   C    C5   -62.41  30.0  3
 DUY  Var_15    H3   C5   C    C6    59.76  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
 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-4  H2   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

