# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 23:17:23 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: N-[(2S)-1-{[(2S)-1-{[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino}-1-oxohexan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(F)(F)C(=O)NC
#
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
 2Y4  2Y4  'N-[(2S)-1-{[(2S)-1-{[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino}-1-oxohexan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (non-preferred name)'  peptide  94  45  .  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_2Y4
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
 2Y4  O1    O  O2    0  -0.481   9.0125   0.2497   2.0012
 2Y4  C4    C  CH2   0  -0.179   7.7918   0.1086   2.6860
 2Y4  C3    C  CH2   0  -0.337   6.6963  -0.4476   1.7929
 2Y4  N1    N  NT    0  -0.511   6.5560   0.3744   0.6015
 2Y4  C2    C  CH2   0  -0.305   7.8217   0.5960  -0.0807
 2Y4  C1    C  CH2   0  -0.192   8.8566   1.1134   0.8977
 2Y4  C5    C  C     0   0.765   5.4175   0.4119  -0.1638
 2Y4  O2    O  O     0  -0.535   5.4337   0.8214  -1.3186
 2Y4  N2    N  NH1   0  -0.684   4.2593   0.0307   0.4407
 2Y4  C6    C  CH1   0  -0.208   3.0618  -0.2097  -0.3133
 2Y4  C7    C  C     0   0.562   1.8605   0.3214   0.4593
 2Y4  O3    O  O     0  -0.484   1.8438   0.3325   1.6805
 2Y4  C8    C  CH2   0  -0.520   2.8516  -1.7149  -0.6015
 2Y4  C9    C  CR6   0   0.136   4.0694  -2.3094  -1.2451
 2Y4  C10   C  CR16  0  -0.287   4.2649  -2.2137  -2.6201
 2Y4  C11   C  CR16  0  -0.307   5.0625  -2.9016  -0.4699
 2Y4  C12   C  CR16  0  -0.244   5.4263  -2.6935  -3.2079
 2Y4  C13   C  CR16  0  -0.238   6.2315  -3.3745  -1.0514
 2Y4  C14   C  CR16  0  -0.268   6.4170  -3.2706  -2.4231
 2Y4  N3    N  NH1   0  -0.624   0.8382   0.7186  -0.3134
 2Y4  C15   C  CH1   0  -0.245  -0.4226   1.1933   0.1952
 2Y4  C16   C  C     0   0.583  -1.5514   0.2882  -0.2912
 2Y4  O4    O  O     0  -0.476  -1.4988  -0.2817  -1.3660
 2Y4  C17   C  CH2   0  -0.411  -0.6997   2.6387  -0.2390
 2Y4  C18   C  CH2   0  -0.413   0.3411   3.6203   0.2806
 2Y4  C19   C  CH2   0  -0.420   0.0454   5.0585  -0.1281
 2Y4  C20   C  CH3   0  -0.663   1.0890   6.0384   0.3892
 2Y4  F1    F  F     0  -0.338  -3.8264   1.7001  -1.6814
 2Y4  F2    F  F     0  -0.338  -4.8500  -0.0942  -2.3822
 2Y4  N4    N  NH1   0  -0.659  -2.6057   0.2373   0.5454
 2Y4  N5    N  NH1   0  -0.621  -6.0429   3.0084  -2.1393
 2Y4  O5    O  OH1   0  -0.650  -5.1700   1.4397   0.8274
 2Y4  O6    O  O     0  -0.482  -7.2783   1.1497  -1.7856
 2Y4  C21   C  CH1   0  -0.138  -3.8120  -0.5334   0.3114
 2Y4  C22   C  CH2   0  -0.412  -4.1120  -1.3536   1.5691
 2Y4  C23   C  CH1   0  -0.259  -5.3220  -2.2847   1.5063
 2Y4  C24   C  CH2   0  -0.408  -5.4097  -3.0849   2.8083
 2Y4  C25   C  CH2   0  -0.427  -5.2870  -3.2349   0.3086
 2Y4  C26   C  CH2   0  -0.434  -6.5914  -4.0478   2.8163
 2Y4  C27   C  CH2   0  -0.427  -6.4675  -4.2021   0.3145
 2Y4  C28   C  CH2   0  -0.430  -6.5436  -4.9892   1.6180
 2Y4  C29   C  CH1   0  -0.089  -4.9897   0.3794  -0.0697
 2Y4  C30   C  CT    0   0.711  -4.9351   0.9295  -1.4930
 2Y4  C31   C  C     0   0.435  -6.2051   1.7280  -1.8276
 2Y4  C32   C  CH3   0  -0.517  -7.1639   3.8548  -2.4832
 2Y4  H4    H  HCH2  0   0.246   7.9553  -0.5727   3.5217
 2Y4  H4A   H  HCH2  0   0.208   7.4661   1.0756   3.0951
 2Y4  H3    H  HCH2  0   0.257   5.7864  -0.4556   2.3904
 2Y4  H3A   H  HCH2  0   0.239   6.9236  -1.4854   1.5187
 2Y4  H2    H  HCH2  0   0.262   7.6917   1.3277  -0.8740
 2Y4  H2A   H  HCH2  0   0.227   8.1750  -0.3358  -0.5411
 2Y4  H1    H  HCH2  0   0.206   8.5682   2.1184   1.2369
 2Y4  H1A   H  HCH2  0   0.243   9.8240   1.1904   0.3997
 2Y4  HN2   H  HNH1  0   0.392   4.2547  -0.3009   1.3895
 2Y4  H6    H  HCH1  0   0.288   3.1524   0.3182  -1.2621
 2Y4  H8    H  HCH2  0   0.261   2.6326  -2.2288   0.3381
 2Y4  H8A   H  HCH2  0   0.262   1.9771  -1.8325  -1.2456
 2Y4  H10   H  HCR6  0   0.243   3.5006  -1.7535  -3.2363
 2Y4  H11   H  HCR6  0   0.246   4.9202  -2.9951   0.6007
 2Y4  H12   H  HCR6  0   0.251   5.5605  -2.6150  -4.2793
 2Y4  H13   H  HCR6  0   0.251   6.9956  -3.8290  -0.4335
 2Y4  H14   H  HCR6  0   0.252   7.3254  -3.6427  -2.8789
 2Y4  HN3   H  HNH1  0   0.403   0.9461   0.6817  -1.3157
 2Y4  H15   H  HCH1  0   0.279  -0.3661   1.1601   1.2847
 2Y4  H17   H  HCH2  0   0.235  -0.7489   2.6865  -1.3317
 2Y4  H17A  H  HCH2  0   0.236  -1.6882   2.9267   0.1296
 2Y4  H18   H  HCH2  0   0.217   0.3893   3.5528   1.3726
 2Y4  H18A  H  HCH2  0   0.221   1.3313   3.3384  -0.0885
 2Y4  H19   H  HCH2  0   0.214  -0.0082   5.1214  -1.2193
 2Y4  H19A  H  HCH2  0   0.215  -0.9431   5.3464   0.2420
 2Y4  H20   H  HCH3  0   0.217   1.1356   6.0246   1.4796
 2Y4  H20A  H  HCH3  0   0.217   2.0837   5.7889   0.0151
 2Y4  H20B  H  HCH3  0   0.228   0.8665   7.0601   0.0802
 2Y4  HN4   H  HNH1  0   0.405  -2.4747   0.6085   1.4747
 2Y4  HO5   H  HOH1  0   0.447  -4.3574   1.9570   0.8771
 2Y4  H21   H  HCH1  0   0.275  -3.6110  -1.2178  -0.5136
 2Y4  H22   H  HCH2  0   0.242  -3.2204  -1.9533   1.7773
 2Y4  H22A  H  HCH2  0   0.235  -4.2336  -0.6770   2.4215
 2Y4  H23   H  HCH1  0   0.219  -6.2367  -1.6812   1.4381
 2Y4  H24   H  HCH2  0   0.207  -4.4797  -3.6524   2.9344
 2Y4  H24A  H  HCH2  0   0.227  -5.4736  -2.4001   3.6589
 2Y4  H25   H  HCH2  0   0.224  -5.2856  -2.6782  -0.6327
 2Y4  H25A  H  HCH2  0   0.212  -4.3482  -3.8023   0.3322
 2Y4  H26   H  HCH2  0   0.227  -6.6028  -4.6170   3.7492
 2Y4  H26A  H  HCH2  0   0.209  -7.5260  -3.4763   2.7903
 2Y4  H27   H  HCH2  0   0.210  -7.3963  -3.6359   0.1825
 2Y4  H27A  H  HCH2  0   0.227  -6.3949  -4.8813  -0.5382
 2Y4  H28   H  HCH2  0   0.208  -5.6653  -5.6385   1.7014
 2Y4  H28A  H  HCH2  0   0.226  -7.4170  -5.6459   1.6143
 2Y4  H29   H  HCH1  0   0.282  -5.9059  -0.2144  -0.0283
 2Y4  H32   H  HCH3  0   0.247  -7.6680   3.5036  -3.3835
 2Y4  H32A  H  HCH3  0   0.247  -7.8914   3.8968  -1.6732
 2Y4  H51   H  HCH3  0   0.258  -6.7900   4.8573  -2.6650
 2Y4  H48   H  HNH1  0   0.417  -5.1191   3.4056  -2.1704

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
 2Y4  N2   C6    single    1.435  0.020  1.435
 2Y4  N2   HN2   single    0.860  0.020  1.020
 2Y4  O3   C7    double    1.221  0.020  1.221
 2Y4  C6   C8    single    1.547  0.020  1.547
 2Y4  C6   H6    single    0.970  0.020  1.090
 2Y4  C7   C6    single    1.524  0.020  1.524
 2Y4  C7   N3    single    1.342  0.020  1.342
 2Y4  C8   C9    single    1.500  0.020  1.500
 2Y4  C8   H8    single    0.970  0.020  1.090
 2Y4  C8   H8A   single    0.970  0.020  1.090
 2Y4  C9   C11   aromatic  1.392  0.020  1.392
 2Y4  C10  C9    aromatic  1.392  0.020  1.392
 2Y4  C10  C12   aromatic  1.387  0.020  1.387
 2Y4  C10  H10   single    0.930  0.020  1.080
 2Y4  C11  C13   aromatic  1.389  0.020  1.389
 2Y4  C11  H11   single    0.930  0.020  1.080
 2Y4  C12  C14   aromatic  1.389  0.020  1.389
 2Y4  C12  H12   single    0.930  0.020  1.080
 2Y4  C13  H13   single    0.930  0.020  1.080
 2Y4  C14  C13   aromatic  1.388  0.020  1.388
 2Y4  C14  H14   single    0.930  0.020  1.080
 2Y4  C1   O1    single    1.410  0.020  1.410
 2Y4  C1   C2    single    1.515  0.020  1.515
 2Y4  C1   H1    single    0.970  0.020  1.090
 2Y4  C1   H1A   single    0.970  0.020  1.090
 2Y4  F1   C30   single    1.363  0.020  1.363
 2Y4  N1   C5    single    1.372  0.020  1.372
 2Y4  O1   C4    single    1.407  0.020  1.407
 2Y4  C2   N1    single    1.455  0.020  1.455
 2Y4  C2   H2    single    0.970  0.020  1.090
 2Y4  C2   H2A   single    0.970  0.020  1.090
 2Y4  C3   N1    single    1.454  0.020  1.454
 2Y4  C3   H3    single    0.970  0.020  1.090
 2Y4  C3   H3A   single    0.970  0.020  1.090
 2Y4  N3   C15   single    1.440  0.020  1.440
 2Y4  N3   HN3   single    0.860  0.020  1.020
 2Y4  C4   C3    single    1.519  0.020  1.519
 2Y4  C4   H4    single    0.970  0.020  1.090
 2Y4  C4   H4A   single    0.970  0.020  1.090
 2Y4  N4   C21   single    1.451  0.020  1.451
 2Y4  N4   HN4   single    0.860  0.020  1.020
 2Y4  C5   N2    single    1.361  0.020  1.361
 2Y4  C5   O2    double    1.225  0.020  1.225
 2Y4  N5   C32   single    1.446  0.020  1.446
 2Y4  O5   C29   single    1.401  0.020  1.401
 2Y4  O5   HO5   single    0.850  0.020  0.980
 2Y4  O6   C31   double    1.220  0.020  1.220
 2Y4  C15  C16   single    1.526  0.020  1.526
 2Y4  C15  H15   single    0.970  0.020  1.090
 2Y4  C16  N4    single    1.347  0.020  1.347
 2Y4  C16  O4    double    1.218  0.020  1.218
 2Y4  C17  C15   single    1.534  0.020  1.534
 2Y4  C17  H17   single    0.970  0.020  1.090
 2Y4  C17  H17A  single    0.970  0.020  1.090
 2Y4  C18  C17   single    1.522  0.020  1.522
 2Y4  C18  H18   single    0.970  0.020  1.090
 2Y4  C18  H18A  single    0.970  0.020  1.090
 2Y4  C19  C18   single    1.524  0.020  1.524
 2Y4  C19  C20   single    1.522  0.020  1.522
 2Y4  C19  H19   single    0.970  0.020  1.090
 2Y4  C19  H19A  single    0.970  0.020  1.090
 2Y4  C20  H20   single    0.970  0.020  1.090
 2Y4  C20  H20A  single    0.970  0.020  1.090
 2Y4  C20  H20B  single    0.970  0.020  1.090
 2Y4  C21  C29   single    1.538  0.020  1.538
 2Y4  C21  C22   single    1.531  0.020  1.531
 2Y4  C21  H21   single    0.970  0.020  1.090
 2Y4  C22  H22   single    0.970  0.020  1.090
 2Y4  C22  H22A  single    0.970  0.020  1.090
 2Y4  C23  C22   single    1.528  0.020  1.528
 2Y4  C23  C24   single    1.531  0.020  1.531
 2Y4  C23  C25   single    1.529  0.020  1.529
 2Y4  C23  H23   single    0.970  0.020  1.090
 2Y4  C24  H24   single    0.970  0.020  1.090
 2Y4  C24  H24A  single    0.970  0.020  1.090
 2Y4  C25  H25   single    0.970  0.020  1.090
 2Y4  C25  H25A  single    0.970  0.020  1.090
 2Y4  C26  C24   single    1.524  0.020  1.524
 2Y4  C26  C28   single    1.525  0.020  1.525
 2Y4  C26  H26   single    0.970  0.020  1.090
 2Y4  C26  H26A  single    0.970  0.020  1.090
 2Y4  C27  C25   single    1.526  0.020  1.526
 2Y4  C27  C28   single    1.525  0.020  1.525
 2Y4  C27  H27   single    0.970  0.020  1.090
 2Y4  C27  H27A  single    0.970  0.020  1.090
 2Y4  C28  H28   single    0.970  0.020  1.090
 2Y4  C28  H28A  single    0.970  0.020  1.090
 2Y4  C29  H29   single    0.970  0.020  1.090
 2Y4  C30  F2    single    1.359  0.020  1.359
 2Y4  C30  C29   single    1.527  0.020  1.527
 2Y4  C30  C31   single    1.537  0.020  1.537
 2Y4  C31  N5    single    1.328  0.020  1.328
 2Y4  C32  H32   single    0.970  0.020  1.090
 2Y4  C32  H32A  single    0.970  0.020  1.090
 2Y4  C32  H51   single    0.970  0.020  1.090
 2Y4  N5   H48   single    0.860  0.020  1.020

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
 2Y4  C1    O1   C4    110.27  3.000
 2Y4  H4A   C4   H4    107.99  3.000
 2Y4  H4A   C4   C3    109.10  3.000
 2Y4  H4    C4   C3    109.27  3.000
 2Y4  H4A   C4   O1    110.49  3.000
 2Y4  H4    C4   O1    107.79  3.000
 2Y4  C3    C4   O1    112.11  3.000
 2Y4  H3A   C3   H3    107.66  3.000
 2Y4  H3A   C3   N1    110.48  3.000
 2Y4  H3    C3   N1    111.91  3.000
 2Y4  H3A   C3   C4    110.12  3.000
 2Y4  H3    C3   C4    106.43  3.000
 2Y4  N1    C3   C4    110.14  3.000
 2Y4  C5    N1   C2    117.13  3.000
 2Y4  C2    N1   C3    112.73  3.000
 2Y4  C5    N1   C3    123.53  3.000
 2Y4  H2A   C2   H2    107.69  3.000
 2Y4  H2A   C2   C1    109.93  3.000
 2Y4  H2    C2   C1    108.85  3.000
 2Y4  H2A   C2   N1    110.33  3.000
 2Y4  H2    C2   N1    109.92  3.000
 2Y4  C1    C2   N1    110.08  3.000
 2Y4  H1A   C1   H1    108.01  3.000
 2Y4  H1A   C1   C2    109.57  3.000
 2Y4  H1    C1   C2    109.40  3.000
 2Y4  H1A   C1   O1    107.61  3.000
 2Y4  H1    C1   O1    110.34  3.000
 2Y4  C2    C1   O1    111.82  3.000
 2Y4  N2    C5   O2    121.57  3.000
 2Y4  O2    C5   N1    121.58  3.000
 2Y4  N2    C5   N1    116.78  3.000
 2Y4  HN2   N2   C6    115.90  3.000
 2Y4  HN2   N2   C5    121.04  3.000
 2Y4  C6    N2   C5    121.58  3.000
 2Y4  H6    C6   C8    108.69  3.000
 2Y4  H6    C6   C7    109.77  3.000
 2Y4  C8    C6   C7    109.06  3.000
 2Y4  C7    C6   N2    109.45  3.000
 2Y4  H6    C6   N2    107.87  3.000
 2Y4  C8    C6   N2    111.97  3.000
 2Y4  N3    C7   O3    124.25  3.000
 2Y4  N3    C7   C6    114.32  3.000
 2Y4  O3    C7   C6    121.39  3.000
 2Y4  H8A   C8   H8    107.20  3.000
 2Y4  H8A   C8   C9    110.74  3.000
 2Y4  H8    C8   C9    110.19  3.000
 2Y4  H8A   C8   C6    108.87  3.000
 2Y4  H8    C8   C6    108.93  3.000
 2Y4  C9    C8   C6    110.81  3.000
 2Y4  C11   C9   C10   118.63  3.000
 2Y4  C10   C9   C8    120.70  3.000
 2Y4  C11   C9   C8    120.58  3.000
 2Y4  H10   C10  C12   119.74  3.000
 2Y4  H10   C10  C9    119.44  3.000
 2Y4  C12   C10  C9    120.81  3.000
 2Y4  H11   C11  C13   119.65  3.000
 2Y4  H11   C11  C9    119.54  3.000
 2Y4  C13   C11  C9    120.81  3.000
 2Y4  H12   C12  C14   120.05  3.000
 2Y4  H12   C12  C10   119.86  3.000
 2Y4  C14   C12  C10   120.09  3.000
 2Y4  H13   C13  C14   120.08  3.000
 2Y4  C14   C13  C11   120.05  3.000
 2Y4  H13   C13  C11   119.87  3.000
 2Y4  H14   C14  C13   120.17  3.000
 2Y4  H14   C14  C12   120.23  3.000
 2Y4  C13   C14  C12   119.60  3.000
 2Y4  HN3   N3   C15   117.17  3.000
 2Y4  HN3   N3   C7    118.68  3.000
 2Y4  C15   N3   C7    124.15  3.000
 2Y4  H15   C15  C17   108.69  3.000
 2Y4  C17   C15  C16   109.56  3.000
 2Y4  H15   C15  C16   109.78  3.000
 2Y4  C17   C15  N3    111.63  3.000
 2Y4  H15   C15  N3    107.29  3.000
 2Y4  C16   C15  N3    109.85  3.000
 2Y4  N4    C16  O4    124.36  3.000
 2Y4  O4    C16  C15   121.79  3.000
 2Y4  N4    C16  C15   113.79  3.000
 2Y4  H17A  C17  H17   106.51  3.000
 2Y4  H17A  C17  C18   109.46  3.000
 2Y4  H17   C17  C18   110.08  3.000
 2Y4  C18   C17  C15   112.79  3.000
 2Y4  H17A  C17  C15   108.41  3.000
 2Y4  H17   C17  C15   109.37  3.000
 2Y4  H18A  C18  H18   106.30  3.000
 2Y4  H18A  C18  C19   109.17  3.000
 2Y4  H18   C18  C19   109.52  3.000
 2Y4  C19   C18  C17   112.60  3.000
 2Y4  H18A  C18  C17   109.74  3.000
 2Y4  H18   C18  C17   109.31  3.000
 2Y4  H19A  C19  H19   106.14  3.000
 2Y4  H19A  C19  C20   109.58  3.000
 2Y4  H19   C19  C20   109.59  3.000
 2Y4  H19A  C19  C18   109.45  3.000
 2Y4  H19   C19  C18   109.33  3.000
 2Y4  C20   C19  C18   112.54  3.000
 2Y4  H20B  C20  H20A  107.64  3.000
 2Y4  H20B  C20  H20   107.68  3.000
 2Y4  H20A  C20  H20   107.49  3.000
 2Y4  H20B  C20  C19   111.53  3.000
 2Y4  H20A  C20  C19   111.17  3.000
 2Y4  H20   C20  C19   111.13  3.000
 2Y4  HN4   N4   C21   116.86  3.000
 2Y4  HN4   N4   C16   117.16  3.000
 2Y4  C21   N4   C16   124.81  3.000
 2Y4  H48   N5   C32   118.25  3.000
 2Y4  H48   N5   C31   120.01  3.000
 2Y4  C32   N5   C31   121.71  3.000
 2Y4  HO5   O5   C29   109.30  3.000
 2Y4  H21   C21  C29   109.04  3.000
 2Y4  H21   C21  C22   108.74  3.000
 2Y4  C29   C21  C22   111.80  3.000
 2Y4  H21   C21  N4    107.59  3.000
 2Y4  C22   C21  N4    108.36  3.000
 2Y4  C29   C21  N4    111.19  3.000
 2Y4  H22A  C22  H22   106.31  3.000
 2Y4  H22A  C22  C23   108.69  3.000
 2Y4  H22   C22  C23   108.60  3.000
 2Y4  C23   C22  C21   116.60  3.000
 2Y4  H22A  C22  C21   109.28  3.000
 2Y4  H22   C22  C21   106.87  3.000
 2Y4  H23   C23  C25   108.18  3.000
 2Y4  H23   C23  C24   107.01  3.000
 2Y4  C25   C23  C24   110.04  3.000
 2Y4  H23   C23  C22   109.10  3.000
 2Y4  C25   C23  C22   113.12  3.000
 2Y4  C24   C23  C22   109.21  3.000
 2Y4  H24A  C24  H24   106.50  3.000
 2Y4  H24A  C24  C26   110.25  3.000
 2Y4  H24   C24  C26   109.26  3.000
 2Y4  C26   C24  C23   112.28  3.000
 2Y4  H24A  C24  C23   109.73  3.000
 2Y4  H24   C24  C23   108.65  3.000
 2Y4  H25A  C25  H25   106.30  3.000
 2Y4  H25A  C25  C27   109.52  3.000
 2Y4  H25   C25  C27   109.09  3.000
 2Y4  C27   C25  C23   111.90  3.000
 2Y4  H25A  C25  C23   108.91  3.000
 2Y4  H25   C25  C23   110.96  3.000
 2Y4  H26A  C26  H26   106.44  3.000
 2Y4  H26A  C26  C28   109.28  3.000
 2Y4  H26   C26  C28   110.47  3.000
 2Y4  H26A  C26  C24   109.37  3.000
 2Y4  H26   C26  C24   109.98  3.000
 2Y4  C28   C26  C24   111.20  3.000
 2Y4  H27A  C27  H27   106.47  3.000
 2Y4  H27A  C27  C28   110.47  3.000
 2Y4  H27   C27  C28   109.11  3.000
 2Y4  H27A  C27  C25   109.85  3.000
 2Y4  H27   C27  C25   109.13  3.000
 2Y4  C28   C27  C25   111.66  3.000
 2Y4  H28A  C28  H28   106.55  3.000
 2Y4  H28A  C28  C27   110.32  3.000
 2Y4  H28   C28  C27   109.34  3.000
 2Y4  H28A  C28  C26   110.40  3.000
 2Y4  H28   C28  C26   109.35  3.000
 2Y4  C27   C28  C26   110.78  3.000
 2Y4  H29   C29  C30   105.13  3.000
 2Y4  C30   C29  C21   114.67  3.000
 2Y4  H29   C29  C21   108.07  3.000
 2Y4  C30   C29  O5    109.21  3.000
 2Y4  H29   C29  O5    106.22  3.000
 2Y4  C21   C29  O5    112.90  3.000
 2Y4  C31   C30  C29   111.13  3.000
 2Y4  C31   C30  F2    107.50  3.000
 2Y4  C29   C30  F2    109.93  3.000
 2Y4  C31   C30  F1    110.38  3.000
 2Y4  C29   C30  F1    111.19  3.000
 2Y4  F2    C30  F1    106.53  3.000
 2Y4  C30   C31  O6    118.24  3.000
 2Y4  C30   C31  N5    116.82  3.000
 2Y4  O6    C31  N5    124.94  3.000
 2Y4  H51   C32  H32A  108.60  3.000
 2Y4  H51   C32  H32   108.58  3.000
 2Y4  H32A  C32  H32   108.52  3.000
 2Y4  H51   C32  N5    108.26  3.000
 2Y4  H32A  C32  N5    111.31  3.000
 2Y4  H32   C32  N5    111.49  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
 2Y4  CONST_01  C14  C13  C11  C9      0.00   0.0  0
 2Y4  CONST_02  C14  C12  C10  C9      0.00   0.0  0
 2Y4  CONST_03  C13  C11  C9   C10     0.00   0.0  0
 2Y4  CONST_04  C13  C14  C12  C10     0.00   0.0  0
 2Y4  CONST_05  C12  C10  C9   C11     0.00   0.0  0
 2Y4  CONST_06  C12  C14  C13  C11     0.00   0.0  0
 2Y4  CONST_07  C13  C11  C9   C8    180.00   0.0  0
 2Y4  CONST_08  C12  C10  C9   C8    180.00   0.0  0
 2Y4  CONST_09  H13  C13  C11  C9    180.00   0.0  0
 2Y4  CONST_10  H12  C12  C10  C9    180.00   0.0  0
 2Y4  CONST_11  H11  C11  C9   C10   180.00   0.0  0
 2Y4  CONST_12  H14  C14  C12  C10   180.00   0.0  0
 2Y4  CONST_13  H10  C10  C9   C11   180.00   0.0  0
 2Y4  CONST_15  O2   C5   N1   C2      0.00   0.0  0
 2Y4  CONST_17  N2   C5   N1   C2    180.00   0.0  0
 2Y4  CONST_18  C6   N2   C5   N1    180.00   0.0  0
 2Y4  CONST_19  HN2  N2   C5   N1      0.00   0.0  0
 2Y4  CONST_20  C6   N2   C5   O2      0.00   0.0  0
 2Y4  CONST_21  C15  N3   C7   C6    180.00   0.0  0
 2Y4  CONST_22  C15  N3   C7   O3      0.00   0.0  0
 2Y4  CONST_23  C21  N4   C16  C15   180.00   0.0  0
 2Y4  CONST_24  C21  N4   C16  O4      0.00   0.0  0
 2Y4  CONST_25  C32  N5   C31  O6      0.00   0.0  0
 2Y4  CONST_26  C32  N5   C31  C30   180.00   0.0  0
 2Y4  CONST_27  HN3  N3   C7   C6      0.00   0.0  0
 2Y4  CONST_28  HN4  N4   C16  C15     0.00   0.0  0
 2Y4  CONST_29  H48  N5   C31  O6    180.00   0.0  0
 2Y4  Var_01    N1   C2   C1   O1     55.67  30.0  1
 2Y4  Var_02    N1   C3   C4   O1    -54.80  30.0  1
 2Y4  Var_03    C2   C1   O1   C4    -59.55  30.0  1
 2Y4  Var_04    C2   N1   C3   C4     51.38  30.0  1
 2Y4  Var_05    C1   C2   N1   C3    -51.90  30.0  1
 2Y4  Var_06    C28  C26  C24  C23    55.82  30.0  1
 2Y4  Var_07    C28  C27  C25  C23   -55.56  30.0  1
 2Y4  Var_08    C27  C28  C26  C24   -55.19  30.0  1
 2Y4  Var_09    C26  C28  C27  C25    55.28  30.0  1
 2Y4  Var_10    C11  C9   C8   C6     92.31  30.0  2
 2Y4  Var_11    C19  C18  C17  C15  -178.77  30.0  2
 2Y4  Var_12    C20  C19  C18  C17  -179.85  30.0  1
 2Y4  Var_13    O6   C31  C30  F1    175.67  30.0  3
 2Y4  Var_14    H20  C20  C19  C18   -60.34  30.0  3
 2Y4  Var_15    H32  C32  N5   C31   -62.48  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
 2Y4  chir_01  C6   N2   C8   C7   negativ
 2Y4  chir_02  C15  N3   C16  C17  positiv
 2Y4  chir_03  C21  N4   C29  C22  positiv
 2Y4  chir_04  C23  C22  C24  C25  positiv
 2Y4  chir_05  C29  O5   C30  C21  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
 2Y4  plan-1  C8   0.020
 2Y4  plan-1  C9   0.020
 2Y4  plan-1  C10  0.020
 2Y4  plan-1  C11  0.020
 2Y4  plan-1  C12  0.020
 2Y4  plan-1  C13  0.020
 2Y4  plan-1  C14  0.020
 2Y4  plan-1  H10  0.020
 2Y4  plan-1  H11  0.020
 2Y4  plan-1  H12  0.020
 2Y4  plan-1  H13  0.020
 2Y4  plan-1  H14  0.020
 2Y4  plan-2  C3   0.020
 2Y4  plan-2  N1   0.020
 2Y4  plan-2  C2   0.020
 2Y4  plan-2  C5   0.020
 2Y4  plan-2  O2   0.020
 2Y4  plan-2  N2   0.020
 2Y4  plan-2  C6   0.020
 2Y4  plan-2  HN2  0.020
 2Y4  plan-3  C6   0.020
 2Y4  plan-3  C7   0.020
 2Y4  plan-3  O3   0.020
 2Y4  plan-3  N3   0.020
 2Y4  plan-3  C15  0.020
 2Y4  plan-3  HN3  0.020
 2Y4  plan-4  C15  0.020
 2Y4  plan-4  C16  0.020
 2Y4  plan-4  O4   0.020
 2Y4  plan-4  N4   0.020
 2Y4  plan-4  C21  0.020
 2Y4  plan-4  HN4  0.020
 2Y4  plan-5  N5   0.020
 2Y4  plan-5  O6   0.020
 2Y4  plan-5  C30  0.020
 2Y4  plan-5  C31  0.020
 2Y4  plan-5  C32  0.020
 2Y4  plan-5  H48  0.020

