# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 12:05:00 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(O)cc12)c3[nH]c(cn3)c4cc5ccccc5nc4OC
#
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
 YEV  YEV  (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide  ligand  71  38  .  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_YEV
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
 YEV  C    C  CH1   0  -0.145  73.9867  33.1554  -1.5960
 YEV  N    N  NH1   0  -0.658  75.3672  32.7275  -1.5302
 YEV  C1   C  CR5   0   0.462  73.7557  34.3694  -0.7484
 YEV  C2   C  CR15  0  -0.254  73.0581  36.2376   0.0092
 YEV  C13  C  CH3   0  -0.416  73.6018  39.7240   2.2178
 YEV  O2   O  O     0  -0.480  76.1906  34.4843  -2.6644
 YEV  C18  C  C     0   0.584  76.3772  33.4327  -2.0729
 YEV  C19  C  CH1   0  -0.487  77.7705  32.8461  -1.8425
 YEV  C29  C  CH3   0  -0.639  78.8096  33.4801  -2.7650
 YEV  C20  C  CR5   0  -0.052  77.7784  31.3510  -1.9207
 YEV  C23  C  CR56  0   0.092  77.4094  30.5664  -3.0628
 YEV  C24  C  CR16  0  -0.538  76.9130  30.8830  -4.3348
 YEV  C25  C  CR6   0   0.364  76.6429  29.8543  -5.2200
 YEV  O1   O  OH1   0  -0.644  76.1659  30.0713  -6.4713
 YEV  C26  C  CR16  0  -0.364  76.8549  28.5123  -4.8546
 YEV  C27  C  CR16  0  -0.293  77.3365  28.1835  -3.6025
 YEV  C22  C  CR56  0   0.316  77.6103  29.2176  -2.7143
 YEV  N4   N  NR15  0  -0.726  78.0792  29.1927  -1.4284
 YEV  C21  C  CR5   0   0.292  78.1782  30.4667  -0.9463
 YEV  C28  C  CH3   0  -0.740  78.6664  30.7110   0.4366
 YEV  C14  C  CH2   0  -0.454  73.0886  31.9852  -1.1832
 YEV  C15  C  CH2   0  -0.418  71.6012  32.3031  -1.2340
 YEV  C16  C  CH2   0  -0.418  70.7419  31.0758  -0.9559
 YEV  C17  C  CH3   0  -0.660  69.2527  31.3888  -0.9706
 YEV  N2   N  NR15  0  -0.666  74.2526  34.4955   0.4965
 YEV  C3   C  CR5   0   0.322  73.8249  35.6952   1.0150
 YEV  N1   N  N     0  -0.443  73.0236  35.4072  -1.0699
 YEV  C4   C  CR6   0  -0.091  74.1540  36.1097   2.3697
 YEV  C8   C  CR16  0  -0.256  74.5588  35.2161   3.3253
 YEV  C7   C  CR66  0   0.093  74.8944  35.6389   4.6316
 YEV  C9   C  CR16  0  -0.317  75.3192  34.7492   5.6396
 YEV  C10  C  CR16  0  -0.258  75.6291  35.2194   6.8895
 YEV  C11  C  CR16  0  -0.262  75.5226  36.5944   7.1721
 YEV  C12  C  CR16  0  -0.288  75.1089  37.4787   6.2076
 YEV  C6   C  CR66  0   0.205  74.7853  37.0171   4.9169
 YEV  N3   N  N     0  -0.494  74.3750  37.9032   3.9758
 YEV  C5   C  CR6   0   0.454  74.0809  37.4840   2.7877
 YEV  O    O  O2    0  -0.461  73.6834  38.3506   1.8629
 YEV  H1   H  HCH1  0   0.266  73.7366  33.4381  -2.6225
 YEV  H2   H  HNH1  0   0.410  75.5771  31.8421  -1.0937
 YEV  H3   H  HCR5  0   0.255  72.5208  37.1708   0.0127
 YEV  H4   H  HCH3  0   0.248  73.2660  40.2402   1.3224
 YEV  H5   H  HCH3  0   0.232  72.8853  39.8904   3.0227
 YEV  H6   H  HCH3  0   0.232  74.5712  40.1196   2.5226
 YEV  H7   H  HCH1  0   0.283  78.0244  33.1337  -0.8149
 YEV  H8   H  HCH3  0   0.234  78.8298  34.5641  -2.6644
 YEV  H9   H  HCH3  0   0.232  79.7988  33.1023  -2.5092
 YEV  H10  H  HCH3  0   0.227  78.6234  33.2407  -3.8118
 YEV  H11  H  HCR6  0   0.251  76.7437  31.9147  -4.6261
 YEV  H12  H  HOH1  0   0.467  76.0650  31.0163  -6.6287
 YEV  H13  H  HCR6  0   0.253  76.6335  27.7310  -5.5709
 YEV  H14  H  HCR6  0   0.257  77.4930  27.1478  -3.3286
 YEV  H15  H  HNR5  0   0.403  78.2987  28.3616  -0.9042
 YEV  H16  H  HCH3  0   0.256  79.7199  30.4438   0.5395
 YEV  H17  H  HCH3  0   0.256  78.5623  31.7573   0.7156
 YEV  H18  H  HCH3  0   0.255  78.1079  30.1177   1.1624
 YEV  H19  H  HCH2  0   0.246  73.3057  31.1499  -1.8557
 YEV  H20  H  HCH2  0   0.233  73.3604  31.6547  -0.1749
 YEV  H21  H  HCH2  0   0.225  71.3584  33.0820  -0.5057
 YEV  H22  H  HCH2  0   0.217  71.3460  32.7133  -2.2166
 YEV  H23  H  HCH2  0   0.215  70.9640  30.3027  -1.6974
 YEV  H24  H  HCH2  0   0.213  71.0186  30.6536   0.0149
 YEV  H25  H  HCH3  0   0.226  68.6548  30.4987  -0.7730
 YEV  H26  H  HCH3  0   0.217  68.9995  32.1327  -0.2132
 YEV  H27  H  HCH3  0   0.216  68.9438  31.7877  -1.9385
 YEV  H28  H  HNR5  0   0.418  74.8877  33.8454   0.9353
 YEV  H30  H  HCR6  0   0.264  74.6169  34.1563   3.1060
 YEV  H31  H  HCR6  0   0.259  75.3980  33.6928   5.4124
 YEV  H32  H  HCR6  0   0.258  75.9560  34.5365   7.6623
 YEV  H33  H  HCR6  0   0.260  75.7702  36.9556   8.1619
 YEV  H34  H  HCR6  0   0.257  75.0245  38.5370   6.4191

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
 YEV  O1   C25  single    1.357  0.020  1.357
 YEV  C26  C25  aromatic  1.407  0.020  1.407
 YEV  C26  C27  aromatic  1.381  0.020  1.381
 YEV  C25  C24  aromatic  1.384  0.020  1.384
 YEV  C27  C22  aromatic  1.390  0.020  1.390
 YEV  C24  C23  aromatic  1.402  0.020  1.402
 YEV  C22  C23  aromatic  1.407  0.020  1.407
 YEV  C22  N4   aromatic  1.369  0.020  1.369
 YEV  C23  C20  aromatic  1.434  0.020  1.434
 YEV  O2   C18  double    1.221  0.020  1.221
 YEV  N4   C21  aromatic  1.366  0.020  1.366
 YEV  C20  C21  aromatic  1.375  0.020  1.375
 YEV  C20  C19  single    1.497  0.020  1.497
 YEV  C29  C19  single    1.527  0.020  1.527
 YEV  C18  C19  single    1.529  0.020  1.529
 YEV  C18  N    single    1.346  0.020  1.346
 YEV  C21  C28  single    1.487  0.020  1.487
 YEV  C    N    single    1.447  0.020  1.447
 YEV  C    C14  single    1.532  0.020  1.532
 YEV  C    C1   single    1.499  0.020  1.499
 YEV  C15  C14  single    1.522  0.020  1.522
 YEV  C15  C16  single    1.524  0.020  1.524
 YEV  N1   C1   aromatic  1.310  0.020  1.310
 YEV  N1   C2   aromatic  1.362  0.020  1.362
 YEV  C17  C16  single    1.522  0.020  1.522
 YEV  C1   N2   aromatic  1.346  0.020  1.346
 YEV  C2   C3   aromatic  1.376  0.020  1.376
 YEV  N2   C3   aromatic  1.375  0.020  1.375
 YEV  C3   C4   single    1.454  0.020  1.454
 YEV  O    C13  single    1.421  0.020  1.421
 YEV  O    C5   single    1.328  0.020  1.328
 YEV  C4   C5   aromatic  1.438  0.020  1.438
 YEV  C4   C8   aromatic  1.370  0.020  1.370
 YEV  C5   N3   aromatic  1.294  0.020  1.294
 YEV  C8   C7   aromatic  1.413  0.020  1.413
 YEV  N3   C6   aromatic  1.356  0.020  1.356
 YEV  C7   C6   aromatic  1.412  0.020  1.412
 YEV  C7   C9   aromatic  1.410  0.020  1.410
 YEV  C6   C12  aromatic  1.408  0.020  1.408
 YEV  C9   C10  aromatic  1.371  0.020  1.371
 YEV  C12  C11  aromatic  1.372  0.020  1.372
 YEV  C10  C11  aromatic  1.408  0.020  1.408
 YEV  C    H1   single    0.970  0.020  1.090
 YEV  N    H2   single    0.860  0.020  1.020
 YEV  C2   H3   single    0.930  0.020  1.080
 YEV  C13  H4   single    0.970  0.020  1.090
 YEV  C13  H5   single    0.970  0.020  1.090
 YEV  C13  H6   single    0.970  0.020  1.090
 YEV  C19  H7   single    0.970  0.020  1.090
 YEV  C29  H8   single    0.970  0.020  1.090
 YEV  C29  H9   single    0.970  0.020  1.090
 YEV  C29  H10  single    0.970  0.020  1.090
 YEV  C24  H11  single    0.930  0.020  1.080
 YEV  O1   H12  single    0.850  0.020  0.980
 YEV  C26  H13  single    0.930  0.020  1.080
 YEV  C27  H14  single    0.930  0.020  1.080
 YEV  N4   H15  single    0.860  0.020  1.020
 YEV  C28  H16  single    0.970  0.020  1.090
 YEV  C28  H17  single    0.970  0.020  1.090
 YEV  C28  H18  single    0.970  0.020  1.090
 YEV  C14  H19  single    0.970  0.020  1.090
 YEV  C14  H20  single    0.970  0.020  1.090
 YEV  C15  H21  single    0.970  0.020  1.090
 YEV  C15  H22  single    0.970  0.020  1.090
 YEV  C16  H23  single    0.970  0.020  1.090
 YEV  C16  H24  single    0.970  0.020  1.090
 YEV  C17  H25  single    0.970  0.020  1.090
 YEV  C17  H26  single    0.970  0.020  1.090
 YEV  C17  H27  single    0.970  0.020  1.090
 YEV  N2   H28  single    0.860  0.020  1.020
 YEV  C8   H30  single    0.930  0.020  1.080
 YEV  C9   H31  single    0.930  0.020  1.080
 YEV  C10  H32  single    0.930  0.020  1.080
 YEV  C11  H33  single    0.930  0.020  1.080
 YEV  C12  H34  single    0.930  0.020  1.080

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
 YEV  H1   C    C14  108.44  3.000
 YEV  H1   C    C1   106.63  3.000
 YEV  C14  C    C1   112.09  3.000
 YEV  H1   C    N    109.72  3.000
 YEV  C1   C    N    111.16  3.000
 YEV  C14  C    N    108.74  3.000
 YEV  H2   N    C18  118.55  3.000
 YEV  H2   N    C    118.53  3.000
 YEV  C18  N    C    122.86  3.000
 YEV  N1   C1   N2   111.04  3.000
 YEV  N2   C1   C    122.82  3.000
 YEV  N1   C1   C    126.09  3.000
 YEV  H3   C2   N1   121.22  3.000
 YEV  H3   C2   C3   128.11  3.000
 YEV  N1   C2   C3   110.67  3.000
 YEV  H6   C13  H5   108.81  3.000
 YEV  H6   C13  H4   109.44  3.000
 YEV  H5   C13  H4   109.43  3.000
 YEV  H6   C13  O    111.68  3.000
 YEV  H5   C13  O    111.69  3.000
 YEV  H4   C13  O    105.73  3.000
 YEV  C19  C18  O2   122.86  3.000
 YEV  C19  C18  N    114.96  3.000
 YEV  O2   C18  N    122.14  3.000
 YEV  H7   C19  C20  108.04  3.000
 YEV  H7   C19  C29  107.42  3.000
 YEV  C20  C19  C29  112.30  3.000
 YEV  H7   C19  C18  104.57  3.000
 YEV  C29  C19  C18  111.69  3.000
 YEV  C20  C19  C18  112.33  3.000
 YEV  H10  C29  H9   107.73  3.000
 YEV  H10  C29  H8   108.09  3.000
 YEV  H9   C29  H8   107.87  3.000
 YEV  H10  C29  C19  111.88  3.000
 YEV  H9   C29  C19  109.39  3.000
 YEV  H8   C29  C19  111.72  3.000
 YEV  C21  C20  C23  106.70  3.000
 YEV  C21  C20  C19  127.34  3.000
 YEV  C23  C20  C19  125.92  3.000
 YEV  C22  C23  C24  119.46  3.000
 YEV  C22  C23  C20  106.88  3.000
 YEV  C24  C23  C20  133.66  3.000
 YEV  H11  C24  C25  120.30  3.000
 YEV  H11  C24  C23  120.90  3.000
 YEV  C25  C24  C23  118.80  3.000
 YEV  C26  C25  O1   116.43  3.000
 YEV  C26  C25  C24  120.90  3.000
 YEV  O1   C25  C24  122.67  3.000
 YEV  H12  O1   C25  110.15  3.000
 YEV  H13  C26  C27  119.95  3.000
 YEV  H13  C26  C25  119.06  3.000
 YEV  C27  C26  C25  121.00  3.000
 YEV  H14  C27  C22  121.42  3.000
 YEV  H14  C27  C26  120.49  3.000
 YEV  C22  C27  C26  118.08  3.000
 YEV  N4   C22  C27  130.84  3.000
 YEV  N4   C22  C23  107.40  3.000
 YEV  C27  C22  C23  121.76  3.000
 YEV  H15  N4   C21  124.78  3.000
 YEV  H15  N4   C22  125.36  3.000
 YEV  C21  N4   C22  109.84  3.000
 YEV  C28  C21  N4   120.36  3.000
 YEV  C28  C21  C20  130.46  3.000
 YEV  N4   C21  C20  109.18  3.000
 YEV  H18  C28  H17  107.66  3.000
 YEV  H18  C28  H16  107.35  3.000
 YEV  H17  C28  H16  107.67  3.000
 YEV  H18  C28  C21  111.18  3.000
 YEV  H17  C28  C21  111.42  3.000
 YEV  H16  C28  C21  111.36  3.000
 YEV  H20  C14  H19  106.63  3.000
 YEV  H20  C14  C15  109.65  3.000
 YEV  H19  C14  C15  109.45  3.000
 YEV  H20  C14  C    109.46  3.000
 YEV  H19  C14  C    107.53  3.000
 YEV  C15  C14  C    113.86  3.000
 YEV  H22  C15  H21  106.21  3.000
 YEV  H22  C15  C16  109.52  3.000
 YEV  H21  C15  C16  109.08  3.000
 YEV  H22  C15  C14  109.64  3.000
 YEV  H21  C15  C14  110.09  3.000
 YEV  C16  C15  C14  112.14  3.000
 YEV  H24  C16  H23  106.09  3.000
 YEV  H24  C16  C17  109.60  3.000
 YEV  H23  C16  C17  109.72  3.000
 YEV  H24  C16  C15  109.28  3.000
 YEV  H23  C16  C15  109.33  3.000
 YEV  C17  C16  C15  112.61  3.000
 YEV  H27  C17  H26  107.50  3.000
 YEV  H27  C17  H25  107.69  3.000
 YEV  H26  C17  H25  107.66  3.000
 YEV  H27  C17  C16  111.14  3.000
 YEV  H26  C17  C16  111.13  3.000
 YEV  H25  C17  C16  111.53  3.000
 YEV  H28  N2   C3   126.43  3.000
 YEV  H28  N2   C1   125.03  3.000
 YEV  C3   N2   C1   108.39  3.000
 YEV  C4   C3   N2   121.96  3.000
 YEV  C4   C3   C2   133.99  3.000
 YEV  N2   C3   C2   103.98  3.000
 YEV  C2   N1   C1   105.92  3.000
 YEV  C5   C4   C8   115.83  3.000
 YEV  C8   C4   C3   122.07  3.000
 YEV  C5   C4   C3   122.10  3.000
 YEV  H30  C8   C7   117.83  3.000
 YEV  H30  C8   C4   120.84  3.000
 YEV  C7   C8   C4   121.32  3.000
 YEV  C6   C7   C9   119.66  3.000
 YEV  C9   C7   C8   122.92  3.000
 YEV  C6   C7   C8   117.42  3.000
 YEV  H31  C9   C10  120.62  3.000
 YEV  H31  C9   C7   119.16  3.000
 YEV  C10  C9   C7   120.23  3.000
 YEV  H32  C10  C11  119.73  3.000
 YEV  H32  C10  C9   120.20  3.000
 YEV  C11  C10  C9   120.07  3.000
 YEV  H33  C11  C12  119.78  3.000
 YEV  H33  C11  C10  119.49  3.000
 YEV  C12  C11  C10  120.73  3.000
 YEV  H34  C12  C6   118.78  3.000
 YEV  H34  C12  C11  121.08  3.000
 YEV  C6   C12  C11  120.14  3.000
 YEV  N3   C6   C12  119.43  3.000
 YEV  C12  C6   C7   119.17  3.000
 YEV  N3   C6   C7   121.40  3.000
 YEV  C5   N3   C6   119.63  3.000
 YEV  O    C5   N3   119.74  3.000
 YEV  N3   C5   C4   124.39  3.000
 YEV  O    C5   C4   115.87  3.000
 YEV  C5   O    C13  118.29  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
 YEV  CONST_01  C3   C2   N1   C1      0.00   0.0  0
 YEV  CONST_02  C2   C3   N2   C1      0.00   0.0  0
 YEV  CONST_03  C4   C3   N2   C1    180.00   0.0  0
 YEV  CONST_04  N2   C1   N1   C2      0.00   0.0  0
 YEV  CONST_07  C25  C24  C23  C20   180.00   0.0  0
 YEV  CONST_08  C27  C22  C23  C20   180.00   0.0  0
 YEV  CONST_09  N4   C22  C23  C20     0.00   0.0  0
 YEV  CONST_10  C22  N4   C21  C20     0.00   0.0  0
 YEV  CONST_11  C26  C25  C24  C23     0.00   0.0  0
 YEV  CONST_12  C26  C27  C22  C23     0.00   0.0  0
 YEV  CONST_13  C21  N4   C22  C23     0.00   0.0  0
 YEV  CONST_14  N4   C21  C20  C23     0.00   0.0  0
 YEV  CONST_15  C27  C26  C25  C24     0.00   0.0  0
 YEV  CONST_16  C27  C22  C23  C24     0.00   0.0  0
 YEV  CONST_17  N4   C22  C23  C24   180.00   0.0  0
 YEV  CONST_18  C21  C20  C23  C24   180.00   0.0  0
 YEV  CONST_19  C22  C27  C26  C25     0.00   0.0  0
 YEV  CONST_20  C22  C23  C24  C25     0.00   0.0  0
 YEV  CONST_21  N4   C22  C27  C26   180.00   0.0  0
 YEV  CONST_22  C21  N4   C22  C27   180.00   0.0  0
 YEV  CONST_23  C21  C20  C23  C22     0.00   0.0  0
 YEV  CONST_24  N1   C2   C3   N2      0.00   0.0  0
 YEV  CONST_27  N1   C1   N2   C3      0.00   0.0  0
 YEV  CONST_28  N3   C5   C4   C3    180.00   0.0  0
 YEV  CONST_29  C7   C8   C4   C3    180.00   0.0  0
 YEV  CONST_30  C4   C3   C2   N1    180.00   0.0  0
 YEV  CONST_31  C6   N3   C5   C4      0.00   0.0  0
 YEV  CONST_32  C6   C7   C8   C4      0.00   0.0  0
 YEV  CONST_33  C9   C7   C8   C4    180.00   0.0  0
 YEV  CONST_34  N3   C5   C4   C8      0.00   0.0  0
 YEV  CONST_35  N3   C6   C7   C8      0.00   0.0  0
 YEV  CONST_36  C12  C6   C7   C8    180.00   0.0  0
 YEV  CONST_37  C10  C9   C7   C8    180.00   0.0  0
 YEV  CONST_38  C5   C4   C8   C7      0.00   0.0  0
 YEV  CONST_39  C5   N3   C6   C7      0.00   0.0  0
 YEV  CONST_40  C11  C12  C6   C7      0.00   0.0  0
 YEV  CONST_41  C11  C10  C9   C7      0.00   0.0  0
 YEV  CONST_42  N3   C6   C7   C9    180.00   0.0  0
 YEV  CONST_43  C12  C6   C7   C9      0.00   0.0  0
 YEV  CONST_44  C12  C11  C10  C9      0.00   0.0  0
 YEV  CONST_45  C6   C7   C9   C10     0.00   0.0  0
 YEV  CONST_46  C6   C12  C11  C10     0.00   0.0  0
 YEV  CONST_47  N3   C6   C12  C11   180.00   0.0  0
 YEV  CONST_48  C5   N3   C6   C12   180.00   0.0  0
 YEV  CONST_49  C2   N1   C1   C     180.00   0.0  0
 YEV  CONST_50  C3   N2   C1   C     180.00   0.0  0
 YEV  CONST_51  C24  C23  C20  C19     0.00   0.0  0
 YEV  CONST_52  C22  C23  C20  C19   180.00   0.0  0
 YEV  CONST_53  N4   C21  C20  C19   180.00   0.0  0
 YEV  CONST_54  O1   C25  C24  C23   180.00   0.0  0
 YEV  CONST_55  C28  C21  C20  C23   180.00   0.0  0
 YEV  CONST_56  C27  C26  C25  O1    180.00   0.0  0
 YEV  CONST_57  C28  C21  N4   C22   180.00   0.0  0
 YEV  CONST_58  O    C5   C4   C3      0.00   0.0  0
 YEV  CONST_59  O    C5   C4   C8    180.00   0.0  0
 YEV  CONST_60  O    C5   N3   C6    180.00   0.0  0
 YEV  CONST_61  H3   C2   N1   C1    180.00   0.0  0
 YEV  CONST_62  H28  N2   C3   C2    180.00   0.0  0
 YEV  CONST_63  H11  C24  C23  C20     0.00   0.0  0
 YEV  CONST_64  H15  N4   C21  C20   180.00   0.0  0
 YEV  CONST_65  H14  C27  C22  C23   180.00   0.0  0
 YEV  CONST_66  H13  C26  C25  C24   180.00   0.0  0
 YEV  CONST_67  H30  C8   C4   C3      0.00   0.0  0
 YEV  CONST_68  H31  C9   C7   C8      0.00   0.0  0
 YEV  CONST_69  H34  C12  C6   C7    180.00   0.0  0
 YEV  CONST_70  H32  C10  C9   C7    180.00   0.0  0
 YEV  CONST_71  H33  C11  C10  C9    180.00   0.0  0
 YEV  CONST_72  O2   C18  N    C       0.00   0.0  0
 YEV  CONST_73  C19  C18  N    C     180.00   0.0  0
 YEV  CONST_74  H2   N    C18  O2    180.00   0.0  0
 YEV  Var_01    C4   C5   O    C13  -179.56  30.0  2
 YEV  Var_02    H16  C28  C21  C20  -112.25  30.0  2
 YEV  Var_03    H4   C13  O    C5    179.75  30.0  3
 YEV  Var_04    C16  C15  C14  C     174.13  30.0  1
 YEV  Var_05    C17  C16  C15  C14   178.60  30.0  3
 YEV  Var_06    H25  C17  C16  C15   179.82  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
 YEV  chir_01  C    N    C14  C1   negativ
 YEV  chir_02  C19  C18  C29  C20  positiv

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
 YEV  plan-1  C    0.020
 YEV  plan-1  C1   0.020
 YEV  plan-1  C2   0.020
 YEV  plan-1  N2   0.020
 YEV  plan-1  C3   0.020
 YEV  plan-1  N1   0.020
 YEV  plan-1  C4   0.020
 YEV  plan-1  H3   0.020
 YEV  plan-1  H28  0.020
 YEV  plan-2  C19  0.020
 YEV  plan-2  C20  0.020
 YEV  plan-2  C23  0.020
 YEV  plan-2  C24  0.020
 YEV  plan-2  C25  0.020
 YEV  plan-2  O1   0.020
 YEV  plan-2  C26  0.020
 YEV  plan-2  C27  0.020
 YEV  plan-2  C22  0.020
 YEV  plan-2  N4   0.020
 YEV  plan-2  C21  0.020
 YEV  plan-2  C28  0.020
 YEV  plan-2  H11  0.020
 YEV  plan-2  H13  0.020
 YEV  plan-2  H14  0.020
 YEV  plan-2  H15  0.020
 YEV  plan-3  C3   0.020
 YEV  plan-3  C4   0.020
 YEV  plan-3  C8   0.020
 YEV  plan-3  C7   0.020
 YEV  plan-3  C9   0.020
 YEV  plan-3  C10  0.020
 YEV  plan-3  C11  0.020
 YEV  plan-3  C12  0.020
 YEV  plan-3  C6   0.020
 YEV  plan-3  N3   0.020
 YEV  plan-3  C5   0.020
 YEV  plan-3  O    0.020
 YEV  plan-3  H30  0.020
 YEV  plan-3  H31  0.020
 YEV  plan-3  H32  0.020
 YEV  plan-3  H33  0.020
 YEV  plan-3  H34  0.020
 YEV  plan-4  C    0.020
 YEV  plan-4  N    0.020
 YEV  plan-4  O2   0.020
 YEV  plan-4  C18  0.020
 YEV  plan-4  C19  0.020
 YEV  plan-4  H2   0.020

