# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 06:43:35 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](Cc3ccccc3)NC(=O)CCc4cc(Cl)ccc4n5cnnn5
#
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
 3Y4  3Y4  'methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate'  ligand  68  42  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3Y4
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
 3Y4  C17  C   CH2   0  -0.516   3.2634  -0.9885   1.0337
 3Y4  C16  C   CR6   0   0.143   3.8129  -2.2250   0.3790
 3Y4  C20  C   CH2   0  -0.592   2.3685  -0.2181   0.0681
 3Y4  C23  C   C     0   0.594   1.6814   0.9631   0.7200
 3Y4  C12  C   CR15  0   0.148   5.8532  -0.3491  -1.8058
 3Y4  C27  C   CH1   0  -0.179   0.1648   2.8439   0.2362
 3Y4  C33  C   CR16  0  -0.315   3.1476   3.4121  -1.2186
 3Y4  CL1  CL  CL    0  -0.109   2.7298  -6.0613   0.1309
 3Y4  C2   C   CR6   0  -0.009   3.5910  -4.5804  -0.0982
 3Y4  C3   C   CR16  0  -0.237   4.7075  -4.5627  -0.9182
 3Y4  C5   C   CR16  0  -0.247   5.3860  -3.3680  -1.0810
 3Y4  C7   C   CR6   0   0.262   4.9388  -2.2213  -0.4424
 3Y4  N8   N   NR5   0  -0.399   5.6632  -1.0200  -0.6654
 3Y4  N9   N   N     0  -0.078   6.3641  -0.4135   0.2895
 3Y4  N10  N   N     0  -0.117   6.9392   0.5809  -0.2561
 3Y4  N11  N   N     0  -0.323   6.6520   0.6531  -1.5579
 3Y4  C14  C   CR16  0  -0.281   3.1481  -3.4357   0.5438
 3Y4  O24  O   O     0  -0.471   1.9123   1.3157   1.8616
 3Y4  N25  N   NH1   0  -0.661   0.7731   1.5742  -0.0787
 3Y4  C29  C   CH2   0  -0.524   0.7871   3.9940  -0.5718
 3Y4  C32  C   CR6   0   0.137   2.2706   4.0550  -0.3491
 3Y4  C35  C   CR16  0  -0.237   4.5135   3.3946  -0.9696
 3Y4  C37  C   CR16  0  -0.270   5.0232   4.0288   0.1550
 3Y4  C39  C   CR16  0  -0.242   4.1594   4.6867   1.0214
 3Y4  C41  C   CR16  0  -0.294   2.7946   4.6958   0.7707
 3Y4  C43  C   CR5   0   0.508  -1.3163   2.7597   0.0257
 3Y4  N44  N   NR15  0  -0.674  -2.0047   1.6090   0.1344
 3Y4  C46  C   CR5   0   0.387  -3.3374   1.8692  -0.0625
 3Y4  C47  C   CR5   0  -0.058  -3.3545   3.2222  -0.2910
 3Y4  CL2  CL  CL    0  -0.136  -4.7141   4.1944  -0.6701
 3Y4  N49  N   N     0  -0.428  -2.1173   3.7628  -0.2400
 3Y4  C50  C   CR6   0   0.056  -4.3576   0.8310  -0.0532
 3Y4  C51  C   CR16  0  -0.300  -4.0516  -0.4705  -0.4497
 3Y4  C53  C   CR16  0  -0.302  -4.9969  -1.4832  -0.4432
 3Y4  C55  C   CR6   0   0.366  -6.3047  -1.2098  -0.0408
 3Y4  C56  C   CR16  0  -0.330  -6.6202   0.0927   0.3559
 3Y4  C58  C   CR16  0  -0.304  -5.6670   1.0911   0.3554
 3Y4  N60  N   NH1   0  -0.768  -7.3358  -2.1451   0.0052
 3Y4  C62  C   C     0   0.750  -7.3090  -3.4493  -0.3769
 3Y4  O63  O   O     0  -0.491  -6.3544  -4.0441  -0.8224
 3Y4  O64  O   O2    0  -0.476  -8.5099  -3.9917  -0.1884
 3Y4  C65  C   CH3   0  -0.418  -8.6636  -5.3620  -0.5503
 3Y4  H1   H   HCH2  0   0.274   2.6846  -1.2888   1.9077
 3Y4  H2   H   HCH2  0   0.266   4.0654  -0.3495   1.4019
 3Y4  H3   H   HCH2  0   0.275   2.9444   0.1531  -0.7852
 3Y4  H4   H   HCH2  0   0.288   1.6095  -0.8815  -0.3560
 3Y4  H5   H   HCR5  0   0.337   5.4060  -0.6136  -2.7495
 3Y4  H6   H   HCH1  0   0.298   0.3499   3.0289   1.2976
 3Y4  H8   H   HCR6  0   0.294   5.0509  -5.4588  -1.4153
 3Y4  H9   H   HCR6  0   0.296   6.2702  -3.3313  -1.7037
 3Y4  H10  H   HCR6  0   0.287   2.2710  -3.4761   1.1768
 3Y4  H11  H   HNH1  0   0.404   0.7110   1.2641  -1.0381
 3Y4  H12  H   HCH2  0   0.260   0.5638   3.8501  -1.6319
 3Y4  H13  H   HCH2  0   0.268   0.3102   4.9270  -0.2678
 3Y4  H14  H   HCR6  0   0.251   5.1786   2.8788  -1.6496
 3Y4  H15  H   HCR6  0   0.250   6.0870   4.0135   0.3543
 3Y4  H16  H   HCR6  0   0.251   4.5492   5.1890   1.8976
 3Y4  H17  H   HCR6  0   0.245   2.1272   5.2045   1.4571
 3Y4  H18  H   HNR5  0   0.422  -1.6078   0.7111   0.3702
 3Y4  H20  H   HCR6  0   0.258  -3.0534  -0.7168  -0.7902
 3Y4  H21  H   HCR6  0   0.284  -4.7013  -2.4701  -0.7580
 3Y4  H22  H   HCR6  0   0.276  -7.6280   0.3268   0.6777
 3Y4  H23  H   HCR6  0   0.253  -5.9516   2.0775   0.6939
 3Y4  H24  H   HNH1  0   0.418  -8.2220  -1.7987   0.3427
 3Y4  H25  H   HCH3  0   0.239  -8.0162  -6.0082   0.0418
 3Y4  H26  H   HCH3  0   0.253  -9.7007  -5.6068  -0.3416
 3Y4  H27  H   HCH3  0   0.239  -8.4634  -5.5220  -1.6093
 3Y4  H7   H   HCR6  0   0.247   2.7598   2.9204  -2.1034

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
 3Y4  N11  C12  aromatic  1.305  0.020  1.305
 3Y4  N11  N10  aromatic  1.335  0.020  1.335
 3Y4  C12  N8   aromatic  1.337  0.020  1.337
 3Y4  N10  N9   aromatic  1.272  0.020  1.272
 3Y4  N8   N9   aromatic  1.331  0.020  1.331
 3Y4  N8   C7   single    1.420  0.020  1.420
 3Y4  CL2  C47  single    1.714  0.020  1.714
 3Y4  C7   C5   aromatic  1.387  0.020  1.387
 3Y4  C7   C16  aromatic  1.394  0.020  1.394
 3Y4  C5   C3   aromatic  1.384  0.020  1.384
 3Y4  C41  C39  aromatic  1.388  0.020  1.388
 3Y4  C41  C32  aromatic  1.393  0.020  1.393
 3Y4  N49  C47  aromatic  1.351  0.020  1.351
 3Y4  N49  C43  aromatic  1.311  0.020  1.311
 3Y4  C16  C17  single    1.503  0.020  1.503
 3Y4  C16  C14  aromatic  1.391  0.020  1.391
 3Y4  C3   C2   aromatic  1.385  0.020  1.385
 3Y4  C29  C32  single    1.501  0.020  1.501
 3Y4  C29  C27  single    1.537  0.020  1.537
 3Y4  C39  C37  aromatic  1.389  0.020  1.389
 3Y4  C17  C20  single    1.525  0.020  1.525
 3Y4  C47  C46  aromatic  1.372  0.020  1.372
 3Y4  C32  C33  aromatic  1.392  0.020  1.392
 3Y4  N25  C27  single    1.443  0.020  1.443
 3Y4  N25  C23  single    1.355  0.020  1.355
 3Y4  C2   C14  aromatic  1.385  0.020  1.385
 3Y4  C2   CL1  single    1.728  0.020  1.728
 3Y4  C43  C27  single    1.498  0.020  1.498
 3Y4  C43  N44  aromatic  1.345  0.020  1.345
 3Y4  C20  C23  single    1.514  0.020  1.514
 3Y4  C37  C35  aromatic  1.388  0.020  1.388
 3Y4  C23  O24  double    1.217  0.020  1.217
 3Y4  C46  N44  aromatic  1.372  0.020  1.372
 3Y4  C46  C50  single    1.456  0.020  1.456
 3Y4  C33  C35  aromatic  1.389  0.020  1.389
 3Y4  C51  C50  aromatic  1.395  0.020  1.395
 3Y4  C51  C53  aromatic  1.385  0.020  1.385
 3Y4  C50  C58  aromatic  1.396  0.020  1.396
 3Y4  C53  C55  aromatic  1.395  0.020  1.395
 3Y4  C58  C56  aromatic  1.380  0.020  1.380
 3Y4  C55  C56  aromatic  1.398  0.020  1.398
 3Y4  C55  N60  single    1.393  0.020  1.393
 3Y4  O63  C62  double    1.210  0.020  1.210
 3Y4  N60  C62  single    1.359  0.020  1.359
 3Y4  C62  O64  single    1.331  0.020  1.331
 3Y4  O64  C65  single    1.426  0.020  1.426
 3Y4  C17  H1   single    0.970  0.020  1.090
 3Y4  C17  H2   single    0.970  0.020  1.090
 3Y4  C20  H3   single    0.970  0.020  1.090
 3Y4  C20  H4   single    0.970  0.020  1.090
 3Y4  C12  H5   single    0.930  0.020  1.080
 3Y4  C27  H6   single    0.970  0.020  1.090
 3Y4  C33  H7   single    0.930  0.020  1.080
 3Y4  C3   H8   single    0.930  0.020  1.080
 3Y4  C5   H9   single    0.930  0.020  1.080
 3Y4  C14  H10  single    0.930  0.020  1.080
 3Y4  N25  H11  single    0.860  0.020  1.020
 3Y4  C29  H12  single    0.970  0.020  1.090
 3Y4  C29  H13  single    0.970  0.020  1.090
 3Y4  C35  H14  single    0.930  0.020  1.080
 3Y4  C37  H15  single    0.930  0.020  1.080
 3Y4  C39  H16  single    0.930  0.020  1.080
 3Y4  C41  H17  single    0.930  0.020  1.080
 3Y4  N44  H18  single    0.860  0.020  1.020
 3Y4  C51  H20  single    0.930  0.020  1.080
 3Y4  C53  H21  single    0.930  0.020  1.080
 3Y4  C56  H22  single    0.930  0.020  1.080
 3Y4  C58  H23  single    0.930  0.020  1.080
 3Y4  N60  H24  single    0.860  0.020  1.020
 3Y4  C65  H25  single    0.970  0.020  1.090
 3Y4  C65  H26  single    0.970  0.020  1.090
 3Y4  C65  H27  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
 3Y4  H2   C17  H1   106.35  3.000
 3Y4  H2   C17  C20  110.46  3.000
 3Y4  H1   C17  C20  109.57  3.000
 3Y4  H2   C17  C16  111.13  3.000
 3Y4  H1   C17  C16  108.46  3.000
 3Y4  C20  C17  C16  110.74  3.000
 3Y4  C14  C16  C7   117.28  3.000
 3Y4  C14  C16  C17  119.32  3.000
 3Y4  C7   C16  C17  123.35  3.000
 3Y4  H4   C20  H3   105.58  3.000
 3Y4  H4   C20  C23  108.98  3.000
 3Y4  H3   C20  C23  108.05  3.000
 3Y4  H4   C20  C17  110.26  3.000
 3Y4  H3   C20  C17  110.87  3.000
 3Y4  C23  C20  C17  112.81  3.000
 3Y4  N25  C23  O24  123.33  3.000
 3Y4  O24  C23  C20  122.94  3.000
 3Y4  N25  C23  C20  113.72  3.000
 3Y4  H5   C12  N11  127.50  3.000
 3Y4  H5   C12  N8   124.42  3.000
 3Y4  N11  C12  N8   108.08  3.000
 3Y4  H6   C27  C43  108.25  3.000
 3Y4  H6   C27  C29  108.37  3.000
 3Y4  C43  C27  C29  111.62  3.000
 3Y4  H6   C27  N25  106.82  3.000
 3Y4  C43  C27  N25  109.68  3.000
 3Y4  C29  C27  N25  111.90  3.000
 3Y4  H7   C33  C35  119.51  3.000
 3Y4  H7   C33  C32  119.60  3.000
 3Y4  C35  C33  C32  120.90  3.000
 3Y4  C14  C2   C3   121.43  3.000
 3Y4  C14  C2   CL1  119.16  3.000
 3Y4  C3   C2   CL1  119.41  3.000
 3Y4  H8   C3   C5   120.40  3.000
 3Y4  H8   C3   C2   121.18  3.000
 3Y4  C5   C3   C2   118.42  3.000
 3Y4  H9   C5   C7   120.04  3.000
 3Y4  H9   C5   C3   119.85  3.000
 3Y4  C7   C5   C3   120.12  3.000
 3Y4  N8   C7   C5   117.55  3.000
 3Y4  C5   C7   C16  121.99  3.000
 3Y4  N8   C7   C16  120.45  3.000
 3Y4  N9   N8   C7   122.78  3.000
 3Y4  C7   N8   C12  129.12  3.000
 3Y4  N9   N8   C12  107.97  3.000
 3Y4  N10  N9   N8   106.66  3.000
 3Y4  N11  N10  N9   111.30  3.000
 3Y4  N10  N11  C12  105.98  3.000
 3Y4  H10  C14  C2   119.96  3.000
 3Y4  H10  C14  C16  119.28  3.000
 3Y4  C2   C14  C16  120.76  3.000
 3Y4  H11  N25  C27  116.85  3.000
 3Y4  H11  N25  C23  117.55  3.000
 3Y4  C27  N25  C23  123.43  3.000
 3Y4  H13  C29  H12  107.07  3.000
 3Y4  H13  C29  C32  110.85  3.000
 3Y4  H12  C29  C32  110.56  3.000
 3Y4  H13  C29  C27  108.44  3.000
 3Y4  H12  C29  C27  109.19  3.000
 3Y4  C32  C29  C27  110.63  3.000
 3Y4  C41  C32  C29  120.66  3.000
 3Y4  C29  C32  C33  120.73  3.000
 3Y4  C41  C32  C33  118.53  3.000
 3Y4  H14  C35  C37  120.09  3.000
 3Y4  H14  C35  C33  119.87  3.000
 3Y4  C37  C35  C33  120.05  3.000
 3Y4  H15  C37  C39  120.19  3.000
 3Y4  H15  C37  C35  120.24  3.000
 3Y4  C39  C37  C35  119.57  3.000
 3Y4  H16  C39  C41  119.82  3.000
 3Y4  H16  C39  C37  120.05  3.000
 3Y4  C41  C39  C37  120.13  3.000
 3Y4  H17  C41  C39  119.62  3.000
 3Y4  H17  C41  C32  119.56  3.000
 3Y4  C39  C41  C32  120.82  3.000
 3Y4  N49  C43  N44  110.99  3.000
 3Y4  N44  C43  C27  122.86  3.000
 3Y4  N49  C43  C27  126.12  3.000
 3Y4  H18  N44  C46  125.74  3.000
 3Y4  H18  N44  C43  125.34  3.000
 3Y4  C46  N44  C43  108.86  3.000
 3Y4  C50  C46  C47  134.07  3.000
 3Y4  C50  C46  N44  123.00  3.000
 3Y4  C47  C46  N44  102.89  3.000
 3Y4  N49  C47  CL2  120.52  3.000
 3Y4  N49  C47  C46  112.13  3.000
 3Y4  CL2  C47  C46  127.30  3.000
 3Y4  C47  N49  C43  105.13  3.000
 3Y4  C58  C50  C51  117.57  3.000
 3Y4  C58  C50  C46  121.76  3.000
 3Y4  C51  C50  C46  120.67  3.000
 3Y4  H20  C51  C53  117.65  3.000
 3Y4  H20  C51  C50  120.25  3.000
 3Y4  C53  C51  C50  122.09  3.000
 3Y4  H21  C53  C55  121.40  3.000
 3Y4  H21  C53  C51  118.76  3.000
 3Y4  C55  C53  C51  119.84  3.000
 3Y4  N60  C55  C56  116.70  3.000
 3Y4  N60  C55  C53  124.88  3.000
 3Y4  C56  C55  C53  118.43  3.000
 3Y4  H22  C56  C58  119.08  3.000
 3Y4  H22  C56  C55  119.71  3.000
 3Y4  C58  C56  C55  121.20  3.000
 3Y4  H23  C58  C56  118.56  3.000
 3Y4  H23  C58  C50  120.57  3.000
 3Y4  C56  C58  C50  120.86  3.000
 3Y4  H24  N60  C62  116.14  3.000
 3Y4  H24  N60  C55  115.50  3.000
 3Y4  C62  N60  C55  128.34  3.000
 3Y4  O64  C62  O63  124.31  3.000
 3Y4  O64  C62  N60  109.47  3.000
 3Y4  O63  C62  N60  126.22  3.000
 3Y4  C65  O64  C62  116.94  3.000
 3Y4  H27  C65  H26  109.22  3.000
 3Y4  H27  C65  H25  109.38  3.000
 3Y4  H26  C65  H25  109.23  3.000
 3Y4  H27  C65  O64  111.60  3.000
 3Y4  H26  C65  O64  105.72  3.000
 3Y4  H25  C65  O64  111.59  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
 3Y4  CONST_03  C3   C5   C7   C16     0.00   0.0  0
 3Y4  CONST_04  C3   C2   C14  C16     0.00   0.0  0
 3Y4  CONST_05  N9   N10  N11  C12     0.00   0.0  0
 3Y4  CONST_06  N10  N9   N8   C12     0.00   0.0  0
 3Y4  CONST_08  C39  C41  C32  C33     0.00   0.0  0
 3Y4  CONST_09  C39  C37  C35  C33     0.00   0.0  0
 3Y4  CONST_10  C7   C5   C3   C2      0.00   0.0  0
 3Y4  CONST_11  C7   C16  C14  C2      0.00   0.0  0
 3Y4  CONST_12  N8   C7   C5   C3    180.00   0.0  0
 3Y4  CONST_14  C14  C16  C7   C5      0.00   0.0  0
 3Y4  CONST_15  C14  C2   C3   C5      0.00   0.0  0
 3Y4  CONST_16  N11  C12  N8   C7    180.00   0.0  0
 3Y4  CONST_17  N10  N9   N8   C7    180.00   0.0  0
 3Y4  CONST_18  N10  N11  C12  N8      0.00   0.0  0
 3Y4  CONST_19  N11  N10  N9   N8      0.00   0.0  0
 3Y4  CONST_20  C14  C16  C7   N8    180.00   0.0  0
 3Y4  CONST_21  N11  C12  N8   N9      0.00   0.0  0
 3Y4  CONST_22  C37  C39  C41  C32     0.00   0.0  0
 3Y4  CONST_23  C37  C35  C33  C32     0.00   0.0  0
 3Y4  CONST_24  C41  C39  C37  C35     0.00   0.0  0
 3Y4  CONST_25  C41  C32  C33  C35     0.00   0.0  0
 3Y4  CONST_26  C46  C47  N49  C43     0.00   0.0  0
 3Y4  CONST_27  C47  C46  N44  C43     0.00   0.0  0
 3Y4  CONST_28  C50  C46  N44  C43   180.00   0.0  0
 3Y4  CONST_29  C47  N49  C43  N44     0.00   0.0  0
 3Y4  CONST_30  N49  C47  C46  N44     0.00   0.0  0
 3Y4  CONST_33  N49  C43  N44  C46     0.00   0.0  0
 3Y4  CONST_34  C53  C51  C50  C46   180.00   0.0  0
 3Y4  CONST_35  C56  C58  C50  C46   180.00   0.0  0
 3Y4  CONST_38  C50  C46  C47  N49   180.00   0.0  0
 3Y4  CONST_39  C55  C53  C51  C50     0.00   0.0  0
 3Y4  CONST_40  C55  C56  C58  C50     0.00   0.0  0
 3Y4  CONST_41  C56  C58  C50  C51     0.00   0.0  0
 3Y4  CONST_42  C56  C55  C53  C51     0.00   0.0  0
 3Y4  CONST_43  C58  C50  C51  C53     0.00   0.0  0
 3Y4  CONST_44  C58  C56  C55  C53     0.00   0.0  0
 3Y4  CONST_45  N8   C7   C16  C17     0.00   0.0  0
 3Y4  CONST_46  C5   C7   C16  C17   180.00   0.0  0
 3Y4  CONST_47  C2   C14  C16  C17   180.00   0.0  0
 3Y4  CONST_48  CL1  C2   C14  C16   180.00   0.0  0
 3Y4  CONST_49  C47  N49  C43  C27   180.00   0.0  0
 3Y4  CONST_50  C46  N44  C43  C27   180.00   0.0  0
 3Y4  CONST_51  C5   C3   C2   CL1   180.00   0.0  0
 3Y4  CONST_52  C39  C41  C32  C29   180.00   0.0  0
 3Y4  CONST_53  C35  C33  C32  C29   180.00   0.0  0
 3Y4  CONST_54  CL2  C47  N49  C43   180.00   0.0  0
 3Y4  CONST_55  CL2  C47  C46  N44   180.00   0.0  0
 3Y4  CONST_56  C50  C46  C47  CL2     0.00   0.0  0
 3Y4  CONST_57  N60  C55  C53  C51   180.00   0.0  0
 3Y4  CONST_58  N60  C55  C56  C58   180.00   0.0  0
 3Y4  CONST_59  H9   C5   C7   C16   180.00   0.0  0
 3Y4  CONST_60  H17  C41  C32  C33   180.00   0.0  0
 3Y4  CONST_61  H15  C37  C35  C33   180.00   0.0  0
 3Y4  CONST_62  H10  C14  C2   C3    180.00   0.0  0
 3Y4  CONST_63  H5   C12  N8   C7      0.00   0.0  0
 3Y4  CONST_64  H8   C3   C5   C7    180.00   0.0  0
 3Y4  CONST_65  H16  C39  C41  C32   180.00   0.0  0
 3Y4  CONST_66  H14  C35  C33  C32   180.00   0.0  0
 3Y4  CONST_67  H7   C33  C35  C37   180.00   0.0  0
 3Y4  CONST_68  H20  C51  C50  C46     0.00   0.0  0
 3Y4  CONST_69  H23  C58  C50  C46     0.00   0.0  0
 3Y4  CONST_70  H18  N44  C46  C47   180.00   0.0  0
 3Y4  CONST_71  H21  C53  C51  C50   180.00   0.0  0
 3Y4  CONST_72  H22  C56  C58  C50   180.00   0.0  0
 3Y4  CONST_73  C62  N60  C55  C53     0.00   0.0  0
 3Y4  CONST_74  C62  N60  C55  C56   180.00   0.0  0
 3Y4  CONST_75  H24  N60  C55  C53   180.00   0.0  0
 3Y4  CONST_76  O63  C62  N60  C55     0.00   0.0  0
 3Y4  CONST_77  O64  C62  N60  C55   180.00   0.0  0
 3Y4  CONST_78  C27  N25  C23  C20   180.00   0.0  0
 3Y4  CONST_79  O24  C23  N25  C27     0.00   0.0  0
 3Y4  CONST_80  H11  N25  C23  C20     0.00   0.0  0
 3Y4  Var_01    C7   C16  C17  C20    83.00  30.0  3
 3Y4  Var_02    C41  C32  C29  C27   -82.45  30.0  2
 3Y4  Var_03    C23  C20  C17  C16   174.37  30.0  3
 3Y4  Var_04    N25  C23  C20  C17  -173.29  30.0  3
 3Y4  Var_05    H25  C65  O64  C62    62.39  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
 3Y4  chir_01  C27  C29  N25  C43  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
 3Y4  plan-1  C12  0.020
 3Y4  plan-1  C7   0.020
 3Y4  plan-1  N8   0.020
 3Y4  plan-1  N9   0.020
 3Y4  plan-1  N10  0.020
 3Y4  plan-1  N11  0.020
 3Y4  plan-1  H5   0.020
 3Y4  plan-2  N60  0.020
 3Y4  plan-2  C62  0.020
 3Y4  plan-2  O63  0.020
 3Y4  plan-2  O64  0.020
 3Y4  plan-3  C27  0.020
 3Y4  plan-3  C43  0.020
 3Y4  plan-3  N44  0.020
 3Y4  plan-3  C46  0.020
 3Y4  plan-3  C47  0.020
 3Y4  plan-3  CL2  0.020
 3Y4  plan-3  N49  0.020
 3Y4  plan-3  C50  0.020
 3Y4  plan-3  H18  0.020
 3Y4  plan-4  C17  0.020
 3Y4  plan-4  C16  0.020
 3Y4  plan-4  CL1  0.020
 3Y4  plan-4  C2   0.020
 3Y4  plan-4  C3   0.020
 3Y4  plan-4  C5   0.020
 3Y4  plan-4  C7   0.020
 3Y4  plan-4  N8   0.020
 3Y4  plan-4  C14  0.020
 3Y4  plan-4  H8   0.020
 3Y4  plan-4  H9   0.020
 3Y4  plan-4  H10  0.020
 3Y4  plan-5  C33  0.020
 3Y4  plan-5  C29  0.020
 3Y4  plan-5  C32  0.020
 3Y4  plan-5  C35  0.020
 3Y4  plan-5  C37  0.020
 3Y4  plan-5  C39  0.020
 3Y4  plan-5  C41  0.020
 3Y4  plan-5  H14  0.020
 3Y4  plan-5  H15  0.020
 3Y4  plan-5  H16  0.020
 3Y4  plan-5  H17  0.020
 3Y4  plan-5  H7   0.020
 3Y4  plan-6  C46  0.020
 3Y4  plan-6  C50  0.020
 3Y4  plan-6  C51  0.020
 3Y4  plan-6  C53  0.020
 3Y4  plan-6  C55  0.020
 3Y4  plan-6  C56  0.020
 3Y4  plan-6  C58  0.020
 3Y4  plan-6  N60  0.020
 3Y4  plan-6  H20  0.020
 3Y4  plan-6  H21  0.020
 3Y4  plan-6  H22  0.020
 3Y4  plan-6  H23  0.020
 3Y4  plan-7  C20  0.020
 3Y4  plan-7  C23  0.020
 3Y4  plan-7  C27  0.020
 3Y4  plan-7  O24  0.020
 3Y4  plan-7  N25  0.020
 3Y4  plan-7  H11  0.020
 3Y4  plan-8  C55  0.020
 3Y4  plan-8  N60  0.020
 3Y4  plan-8  C62  0.020
 3Y4  plan-8  H24  0.020

