# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 07:10:42 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSC[C@H](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[C@@H](CC3CCCCC3)[C@H](O)C[C@@H](CC#C)C(=O)NCCN4CCOCC4
#
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
 2Y2  2Y2  N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide  peptide  93  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 OK
;

data_comp_2Y2
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
 2Y2  N2    N  N     0  -0.470    6.6629   0.0886   1.3156
 2Y2  C1    C  CR5   0   0.351    6.5915  -0.1548   0.0359
 2Y2  N1    N  NR15  0  -0.687    7.6957   0.2250  -0.6469
 2Y2  C7    C  CR56  0   0.340    8.5603   0.7626   0.2617
 2Y2  C6    C  CR16  0  -0.303    9.8326   1.3156   0.1411
 2Y2  C5    C  CR16  0  -0.272   10.4201   1.7705   1.3051
 2Y2  C4    C  CR16  0  -0.268    9.7679   1.6795   2.5484
 2Y2  C3    C  CR16  0  -0.329    8.5063   1.1322   2.6622
 2Y2  C2    C  CR56  0   0.153    7.8918   0.6671   1.4965
 2Y2  C8    C  C     0   0.500    5.4416  -0.7790  -0.6656
 2Y2  O1    O  O     0  -0.471    5.4815  -0.9733  -1.8705
 2Y2  N3    N  NH1   0  -0.631    4.4175  -1.0755   0.1419
 2Y2  C9    C  CH1   0  -0.236    3.1890  -1.6777  -0.3055
 2Y2  C10   C  CH2   0  -0.528    3.0416  -3.1151   0.1922
 2Y2  S1    S  S2    0  -0.028    4.3619  -4.1513  -0.4926
 2Y2  C11   C  CH3   0  -0.763    3.9791  -5.6945   0.3636
 2Y2  C12   C  C     0   0.576    2.0195  -0.8533   0.2358
 2Y2  O2    O  O     0  -0.490    2.0087  -0.4980   1.4054
 2Y2  N4    N  NH1   0  -0.624    1.0553  -0.5997  -0.6526
 2Y2  C13   C  CH1   0  -0.111   -0.1713   0.1202  -0.3664
 2Y2  C14   C  CH2   0  -0.450   -0.3237   1.2950  -1.3345
 2Y2  C15   C  CH1   0  -0.216    0.8436   2.2820  -1.3351
 2Y2  C16   C  CH2   0  -0.432    1.0834   2.9158   0.0351
 2Y2  C17   C  CH2   0  -0.412    0.6170   3.3706  -2.3860
 2Y2  C18   C  CH2   0  -0.428    2.2274   3.9243   0.0051
 2Y2  C19   C  CH2   0  -0.431    1.7642   4.3747  -2.4249
 2Y2  C20   C  CH2   0  -0.429    2.0048   4.9978  -1.0543
 2Y2  C21   C  CH1   0   0.030   -1.3505  -0.8704  -0.3913
 2Y2  O3    O  OH1   0  -0.665   -1.4878  -1.4917  -1.6505
 2Y2  C22   C  CH2   0  -0.482   -2.6461  -0.2277   0.0895
 2Y2  C23   C  CH1   0  -0.373   -3.8428  -1.1854   0.1397
 2Y2  C24   C  CH2   0  -0.580   -3.6178  -2.3464   1.1168
 2Y2  C25   C  CSP   0   0.295   -4.7834  -3.2146   1.2149
 2Y2  C26   C  CSP1  0  -0.563   -5.7617  -3.9108   1.2760
 2Y2  C27   C  C     0   0.574   -5.0662  -0.3892   0.5667
 2Y2  O4    O  O     0  -0.500   -5.1938   0.0113   1.7160
 2Y2  O5    O  O2    0  -0.486  -12.3238   1.0439   0.3014
 2Y2  C28   C  CH2   0  -0.188  -11.7091   0.6720   1.5158
 2Y2  C29   C  CH2   0  -0.303  -10.4961  -0.2093   1.2834
 2Y2  N5    N  NT    0  -0.432   -9.5436   0.4778   0.4298
 2Y2  C30   C  CH2   0  -0.312  -10.1881   0.8387  -0.8211
 2Y2  C31   C  CH2   0  -0.183  -11.4054   1.7005  -0.5443
 2Y2  C32   C  CH2   0  -0.266   -8.3227  -0.2774   0.2396
 2Y2  C33   C  CH2   0  -0.305   -7.1676   0.6201  -0.2008
 2Y2  N6    N  NH1   0  -0.627   -5.9496  -0.1291  -0.4070
 2Y2  HN1   H  HNR5  0   0.425    7.8386   0.1236  -1.6403
 2Y2  H6    H  HCR6  0   0.272   10.3369   1.3882  -0.8132
 2Y2  H5    H  HCR6  0   0.261   11.4079   2.2101   1.2608
 2Y2  H4    H  HCR6  0   0.258   10.2713   2.0470   3.4328
 2Y2  H3    H  HCR6  0   0.261    8.0061   1.0613   3.6192
 2Y2  HN3   H  HNH1  0   0.411    4.5135  -0.8658   1.1263
 2Y2  H9    H  HCH1  0   0.294    3.1882  -1.6727  -1.3965
 2Y2  H10   H  HCH2  0   0.280    2.0711  -3.5094  -0.1170
 2Y2  H10A  H  HCH2  0   0.275    3.0873  -3.1433   1.2832
 2Y2  H11   H  HCH3  0   0.276    4.7145  -6.4332   0.0504
 2Y2  H11A  H  HCH3  0   0.264    4.0472  -5.5700   1.4434
 2Y2  H11B  H  HCH3  0   0.263    2.9864  -6.0578   0.1015
 2Y2  HN4   H  HNH1  0   0.403    1.1696  -0.9420  -1.5948
 2Y2  H13   H  HCH1  0   0.266   -0.0931   0.4973   0.6541
 2Y2  H14   H  HCH2  0   0.225   -0.4551   0.9154  -2.3546
 2Y2  H14A  H  HCH2  0   0.239   -1.2416   1.8361  -1.0888
 2Y2  H15   H  HCH1  0   0.209    1.7534   1.7392  -1.6211
 2Y2  H16   H  HCH2  0   0.205    0.1637   3.4171   0.3611
 2Y2  H16A  H  HCH2  0   0.234    1.2957   2.1483   0.7829
 2Y2  H17   H  HCH2  0   0.223    0.4852   2.9115  -3.3705
 2Y2  H17A  H  HCH2  0   0.205   -0.3193   3.8962  -2.1629
 2Y2  H18   H  HCH2  0   0.225    2.3451   4.3829   0.9901
 2Y2  H18A  H  HCH2  0   0.207    3.1655   3.3982  -0.2037
 2Y2  H19   H  HCH2  0   0.207    2.6767   3.8677  -2.7568
 2Y2  H19A  H  HCH2  0   0.225    1.5578   5.1522  -3.1649
 2Y2  H20   H  HCH2  0   0.206    1.1367   5.6060  -0.7773
 2Y2  H20A  H  HCH2  0   0.225    2.8596   5.6779  -1.0907
 2Y2  H21   H  HCH1  0   0.251   -1.0791  -1.6749   0.2999
 2Y2  HO3   H  HOH1  0   0.449   -1.8782  -0.8636  -2.2674
 2Y2  H22   H  HCH2  0   0.252   -2.4785   0.1954   1.0838
 2Y2  H22A  H  HCH2  0   0.260   -2.9113   0.6108  -0.5628
 2Y2  H23   H  HCH1  0   0.265   -4.0053  -1.6019  -0.8577
 2Y2  H24   H  HCH2  0   0.288   -2.7616  -2.9400   0.7916
 2Y2  H24A  H  HCH2  0   0.274   -3.3695  -1.9559   2.1067
 2Y2  H26   H  H     0   0.278   -6.6282  -4.5284   1.3350
 2Y2  H28A  H  HCH2  0   0.236  -12.4536   0.1395   2.1094
 2Y2  H29   H  HCH2  0   0.197  -10.8154  -1.1731   0.8509
 2Y2  H29A  H  HCH2  0   0.243  -10.0302  -0.4269   2.2474
 2Y2  H30   H  HCH2  0   0.243   -9.5021   1.4074  -1.4519
 2Y2  H30A  H  HCH2  0   0.199  -10.4891  -0.0556  -1.3945
 2Y2  H31   H  HCH2  0   0.236  -11.9240   1.9310  -1.4762
 2Y2  H31A  H  HCH2  0   0.200  -11.0766   2.6464  -0.0938
 2Y2  H32   H  HCH2  0   0.238   -8.0482  -0.7374   1.1917
 2Y2  H32A  H  HCH2  0   0.200   -8.4473  -1.0993  -0.4844
 2Y2  H33   H  HCH2  0   0.245   -6.9966   1.3881   0.5528
 2Y2  H33A  H  HCH2  0   0.253   -7.3998   1.1305  -1.1354
 2Y2  HN6   H  HNH1  0   0.403   -5.8013  -0.5367  -1.3151
 2Y2  H28   H  HCH2  0   0.200  -11.4019   1.5648   2.0788

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
 2Y2  C1   N2    aromatic  1.305  0.020  1.305
 2Y2  N1   C1    aromatic  1.353  0.020  1.353
 2Y2  N1   C7    aromatic  1.365  0.020  1.365
 2Y2  N1   HN1   single    0.868  0.020  1.014
 2Y2  O1   C8    double    1.221  0.020  1.221
 2Y2  S1   C11   single    1.806  0.020  1.806
 2Y2  S1   C10   single    1.813  0.020  1.813
 2Y2  C2   C3    aromatic  1.397  0.020  1.397
 2Y2  N2   C2    aromatic  1.370  0.020  1.370
 2Y2  C3   C4    aromatic  1.380  0.020  1.380
 2Y2  C3   H3    single    0.929  0.020  1.085
 2Y2  N3   HN3   single    0.868  0.020  1.013
 2Y2  O3   HO3   single    0.832  0.020  0.971
 2Y2  C4   H4    single    0.929  0.020  1.085
 2Y2  N4   C13   single    1.451  0.020  1.451
 2Y2  N4   HN4   single    0.868  0.020  1.013
 2Y2  O4   C27   double    1.224  0.020  1.224
 2Y2  C5   C4    aromatic  1.407  0.020  1.407
 2Y2  C5   H5    single    0.929  0.020  1.085
 2Y2  C6   C5    aromatic  1.381  0.020  1.381
 2Y2  C6   H6    single    0.929  0.020  1.085
 2Y2  C7   C2    aromatic  1.407  0.020  1.407
 2Y2  C7   C6    aromatic  1.393  0.020  1.393
 2Y2  C8   C1    single    1.485  0.020  1.485
 2Y2  C8   N3    single    1.338  0.020  1.338
 2Y2  C9   N3    single    1.439  0.020  1.439
 2Y2  C9   C12   single    1.530  0.020  1.530
 2Y2  C9   H9    single    0.939  0.020  1.096
 2Y2  C10  C9    single    1.528  0.020  1.528
 2Y2  C10  H10   single    0.939  0.020  1.096
 2Y2  C10  H10A  single    0.939  0.020  1.096
 2Y2  C11  H11   single    0.939  0.020  1.096
 2Y2  C11  H11A  single    0.939  0.020  1.096
 2Y2  C11  H11B  single    0.939  0.020  1.096
 2Y2  C12  O2    double    1.222  0.020  1.222
 2Y2  C12  N4    single    1.335  0.020  1.335
 2Y2  C13  C21   single    1.540  0.020  1.540
 2Y2  C13  C14   single    1.530  0.020  1.530
 2Y2  C13  H13   single    0.939  0.020  1.096
 2Y2  C14  H14   single    0.939  0.020  1.096
 2Y2  C14  H14A  single    0.939  0.020  1.096
 2Y2  C15  C14   single    1.529  0.020  1.529
 2Y2  C15  C17   single    1.530  0.020  1.530
 2Y2  C15  C16   single    1.529  0.020  1.529
 2Y2  C15  H15   single    0.939  0.020  1.096
 2Y2  C16  H16   single    0.939  0.020  1.096
 2Y2  C16  H16A  single    0.939  0.020  1.096
 2Y2  C17  H17   single    0.939  0.020  1.096
 2Y2  C17  H17A  single    0.939  0.020  1.096
 2Y2  C18  C16   single    1.525  0.020  1.525
 2Y2  C18  C20   single    1.525  0.020  1.525
 2Y2  C18  H18   single    0.939  0.020  1.096
 2Y2  C18  H18A  single    0.939  0.020  1.096
 2Y2  C19  C17   single    1.525  0.020  1.525
 2Y2  C19  C20   single    1.525  0.020  1.525
 2Y2  C19  H19   single    0.939  0.020  1.096
 2Y2  C19  H19A  single    0.939  0.020  1.096
 2Y2  C20  H20   single    0.939  0.020  1.096
 2Y2  C20  H20A  single    0.939  0.020  1.096
 2Y2  C21  O3    single    1.411  0.020  1.411
 2Y2  C21  C22   single    1.524  0.020  1.524
 2Y2  C21  H21   single    0.939  0.020  1.096
 2Y2  C22  H22   single    0.939  0.020  1.096
 2Y2  C22  H22A  single    0.939  0.020  1.096
 2Y2  C23  C22   single    1.534  0.020  1.534
 2Y2  C23  C27   single    1.521  0.020  1.521
 2Y2  C23  H23   single    0.939  0.020  1.096
 2Y2  C24  C23   single    1.534  0.020  1.534
 2Y2  C24  C25   single    1.457  0.020  1.457
 2Y2  C24  H24   single    0.939  0.020  1.096
 2Y2  C24  H24A  single    0.939  0.020  1.096
 2Y2  C25  C26   triple    1.202  0.020  1.202
 2Y2  C26  H26   single    0.913  0.020  1.066
 2Y2  C27  N6    single    1.340  0.020  1.340
 2Y2  N5   C29   single    1.452  0.020  1.452
 2Y2  O5   C28   single    1.411  0.020  1.411
 2Y2  N6   C33   single    1.445  0.020  1.445
 2Y2  N6   HN6   single    0.868  0.020  1.013
 2Y2  C28  H28   single    0.939  0.020  1.096
 2Y2  C28  H28A  single    0.939  0.020  1.096
 2Y2  C29  C28   single    1.517  0.020  1.517
 2Y2  C29  H29   single    0.939  0.020  1.096
 2Y2  C29  H29A  single    0.939  0.020  1.096
 2Y2  C30  N5    single    1.453  0.020  1.453
 2Y2  C30  C31   single    1.517  0.020  1.517
 2Y2  C30  H30   single    0.939  0.020  1.096
 2Y2  C30  H30A  single    0.939  0.020  1.096
 2Y2  C31  O5    single    1.411  0.020  1.411
 2Y2  C31  H31   single    0.939  0.020  1.096
 2Y2  C31  H31A  single    0.939  0.020  1.096
 2Y2  C32  N5    single    1.448  0.020  1.448
 2Y2  C32  C33   single    1.528  0.020  1.528
 2Y2  C32  H32   single    0.939  0.020  1.096
 2Y2  C32  H32A  single    0.939  0.020  1.096
 2Y2  C33  H33   single    0.939  0.020  1.096
 2Y2  C33  H33A  single    0.939  0.020  1.096

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
 2Y2  C2    N2   C1    104.91  3.000
 2Y2  C8    C1   N1    120.79  3.000
 2Y2  C8    C1   N2    125.76  3.000
 2Y2  N1    C1   N2    113.46  3.000
 2Y2  HN1   N1   C7    127.27  3.000
 2Y2  HN1   N1   C1    125.76  3.000
 2Y2  C7    N1   C1    106.96  3.000
 2Y2  C2    C7   C6    122.48  3.000
 2Y2  C6    C7   N1    132.66  3.000
 2Y2  C2    C7   N1    104.86  3.000
 2Y2  H6    C6   C5    121.54  3.000
 2Y2  H6    C6   C7    121.94  3.000
 2Y2  C5    C6   C7    116.52  3.000
 2Y2  H5    C5   C4    119.05  3.000
 2Y2  H5    C5   C6    119.19  3.000
 2Y2  C4    C5   C6    121.76  3.000
 2Y2  H4    C4   C3    119.52  3.000
 2Y2  H4    C4   C5    118.99  3.000
 2Y2  C3    C4   C5    121.49  3.000
 2Y2  H3    C3   C2    120.84  3.000
 2Y2  H3    C3   C4    121.43  3.000
 2Y2  C2    C3   C4    117.73  3.000
 2Y2  C3    C2   C7    120.03  3.000
 2Y2  C7    C2   N2    109.80  3.000
 2Y2  C3    C2   N2    130.17  3.000
 2Y2  N3    C8   O1    125.84  3.000
 2Y2  N3    C8   C1    113.64  3.000
 2Y2  O1    C8   C1    120.52  3.000
 2Y2  HN3   N3   C9    118.06  3.000
 2Y2  C9    N3   C8    123.95  3.000
 2Y2  HN3   N3   C8    117.98  3.000
 2Y2  H9    C9   C12   110.54  3.000
 2Y2  H9    C9   C10   109.26  3.000
 2Y2  C12   C9   C10   108.54  3.000
 2Y2  C10   C9   N3    112.00  3.000
 2Y2  H9    C9   N3    108.03  3.000
 2Y2  C12   C9   N3    108.48  3.000
 2Y2  H10A  C10  H10   108.10  3.000
 2Y2  H10A  C10  S1    109.40  3.000
 2Y2  H10   C10  S1    109.50  3.000
 2Y2  H10A  C10  C9    110.21  3.000
 2Y2  H10   C10  C9    109.45  3.000
 2Y2  S1    C10  C9    110.14  3.000
 2Y2  C11   S1   C10    98.92  3.000
 2Y2  H11B  C11  H11A  109.50  3.000
 2Y2  H11B  C11  H11   108.67  3.000
 2Y2  H11A  C11  H11   108.70  3.000
 2Y2  H11B  C11  S1    111.36  3.000
 2Y2  H11A  C11  S1    111.05  3.000
 2Y2  H11   C11  S1    107.48  3.000
 2Y2  N4    C12  O2    125.10  3.000
 2Y2  N4    C12  C9    114.76  3.000
 2Y2  O2    C12  C9    120.13  3.000
 2Y2  HN4   N4   C13   116.64  3.000
 2Y2  HN4   N4   C12   118.36  3.000
 2Y2  C13   N4   C12   124.99  3.000
 2Y2  H13   C13  C21   107.00  3.000
 2Y2  H13   C13  C14   109.49  3.000
 2Y2  C21   C13  C14   114.04  3.000
 2Y2  H13   C13  N4    107.19  3.000
 2Y2  C14   C13  N4    109.90  3.000
 2Y2  C21   C13  N4    108.96  3.000
 2Y2  H14A  C14  H14   106.25  3.000
 2Y2  H14A  C14  C15   108.76  3.000
 2Y2  H14   C14  C15   108.34  3.000
 2Y2  C15   C14  C13   114.84  3.000
 2Y2  H14A  C14  C13   108.75  3.000
 2Y2  H14   C14  C13   109.56  3.000
 2Y2  H15   C15  C17   107.20  3.000
 2Y2  H15   C15  C16   107.98  3.000
 2Y2  C17   C15  C16   110.11  3.000
 2Y2  H15   C15  C14   108.29  3.000
 2Y2  C16   C15  C14   112.78  3.000
 2Y2  C17   C15  C14   110.28  3.000
 2Y2  H16A  C16  H16   106.29  3.000
 2Y2  H16A  C16  C18   109.40  3.000
 2Y2  H16   C16  C18   109.42  3.000
 2Y2  C18   C16  C15   111.97  3.000
 2Y2  H16A  C16  C15   110.66  3.000
 2Y2  H16   C16  C15   108.93  3.000
 2Y2  H17A  C17  H17   106.34  3.000
 2Y2  H17A  C17  C19   109.38  3.000
 2Y2  H17   C17  C19   110.11  3.000
 2Y2  C19   C17  C15   112.00  3.000
 2Y2  H17A  C17  C15   109.13  3.000
 2Y2  H17   C17  C15   109.71  3.000
 2Y2  H18A  C18  H18   106.32  3.000
 2Y2  H18A  C18  C20   109.31  3.000
 2Y2  H18   C18  C20   110.28  3.000
 2Y2  H18A  C18  C16   109.17  3.000
 2Y2  H18   C18  C16   109.90  3.000
 2Y2  C20   C18  C16   111.70  3.000
 2Y2  H19A  C19  H19   106.35  3.000
 2Y2  H19A  C19  C20   110.35  3.000
 2Y2  H19   C19  C20   109.27  3.000
 2Y2  H19A  C19  C17   110.10  3.000
 2Y2  H19   C19  C17   109.25  3.000
 2Y2  C20   C19  C17   111.40  3.000
 2Y2  H20A  C20  H20   106.42  3.000
 2Y2  H20A  C20  C19   110.36  3.000
 2Y2  H20   C20  C19   109.21  3.000
 2Y2  H20A  C20  C18   110.31  3.000
 2Y2  H20   C20  C18   109.32  3.000
 2Y2  C19   C20  C18   111.10  3.000
 2Y2  H21   C21  C22   108.74  3.000
 2Y2  H21   C21  O3    105.31  3.000
 2Y2  C22   C21  O3    112.61  3.000
 2Y2  H21   C21  C13   105.82  3.000
 2Y2  C22   C21  C13   111.99  3.000
 2Y2  O3    C21  C13   111.85  3.000
 2Y2  HO3   O3   C21   108.90  3.000
 2Y2  H22A  C22  H22   106.40  3.000
 2Y2  H22A  C22  C23   107.99  3.000
 2Y2  H22   C22  C23   109.36  3.000
 2Y2  C23   C22  C21   114.23  3.000
 2Y2  H22A  C22  C21   109.93  3.000
 2Y2  H22   C22  C21   108.64  3.000
 2Y2  H23   C23  C27   109.64  3.000
 2Y2  H23   C23  C24   108.34  3.000
 2Y2  C27   C23  C24   109.60  3.000
 2Y2  C24   C23  C22   112.27  3.000
 2Y2  H23   C23  C22   108.91  3.000
 2Y2  C27   C23  C22   108.06  3.000
 2Y2  H24A  C24  H24   106.62  3.000
 2Y2  H24A  C24  C25   109.50  3.000
 2Y2  H24   C24  C25   108.88  3.000
 2Y2  H24A  C24  C23   109.87  3.000
 2Y2  H24   C24  C23   109.69  3.000
 2Y2  C25   C24  C23   112.12  3.000
 2Y2  C26   C25  C24   180.00  3.000
 2Y2  H26   C26  C25   180.00  3.000
 2Y2  N6    C27  O4    123.38  3.000
 2Y2  N6    C27  C23   115.33  3.000
 2Y2  O4    C27  C23   121.26  3.000
 2Y2  C31   O5   C28   110.79  3.000
 2Y2  H28A  C28  H28   107.96  3.000
 2Y2  H28A  C28  C29   110.20  3.000
 2Y2  H28   C28  C29   109.08  3.000
 2Y2  C29   C28  O5    111.69  3.000
 2Y2  H28A  C28  O5    107.43  3.000
 2Y2  H28   C28  O5    110.40  3.000
 2Y2  H29A  C29  H29   107.17  3.000
 2Y2  H29A  C29  N5    109.46  3.000
 2Y2  H29   C29  N5    111.89  3.000
 2Y2  H29A  C29  C28   108.75  3.000
 2Y2  H29   C29  C28   109.63  3.000
 2Y2  N5    C29  C28   109.85  3.000
 2Y2  C32   N5   C30   112.98  3.000
 2Y2  C32   N5   C29   112.55  3.000
 2Y2  C30   N5   C29   109.44  3.000
 2Y2  H30A  C30  H30   107.05  3.000
 2Y2  H30A  C30  C31   109.64  3.000
 2Y2  H30   C30  C31   108.28  3.000
 2Y2  H30A  C30  N5    111.53  3.000
 2Y2  H30   C30  N5    110.38  3.000
 2Y2  C31   C30  N5    109.87  3.000
 2Y2  H31A  C31  H31   108.11  3.000
 2Y2  H31A  C31  C30   108.91  3.000
 2Y2  H31   C31  C30   110.21  3.000
 2Y2  H31A  C31  O5    110.49  3.000
 2Y2  H31   C31  O5    107.51  3.000
 2Y2  C30   C31  O5    111.55  3.000
 2Y2  H32A  C32  H32   106.67  3.000
 2Y2  H32A  C32  C33   109.52  3.000
 2Y2  H32   C32  C33   107.98  3.000
 2Y2  H32A  C32  N5    112.32  3.000
 2Y2  H32   C32  N5    108.48  3.000
 2Y2  C33   C32  N5    111.65  3.000
 2Y2  H33A  C33  H33   107.25  3.000
 2Y2  H33A  C33  N6    107.46  3.000
 2Y2  H33   C33  N6    109.38  3.000
 2Y2  H33A  C33  C32   111.17  3.000
 2Y2  H33   C33  C32   109.48  3.000
 2Y2  N6    C33  C32   111.96  3.000
 2Y2  HN6   N6   C33   117.58  3.000
 2Y2  HN6   N6   C27   118.68  3.000
 2Y2  C33   N6   C27   123.55  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
 2Y2  CONST_01  C7   N1   C1   N2      0.00   0.0  0
 2Y2  CONST_02  C4   C3   C2   N2    180.00   0.0  0
 2Y2  CONST_03  N1   C7   C2   N2      0.00   0.0  0
 2Y2  CONST_04  C6   C7   C2   N2    180.00   0.0  0
 2Y2  CONST_05  C3   C2   N2   C1    180.00   0.0  0
 2Y2  CONST_06  C7   C2   N2   C1      0.00   0.0  0
 2Y2  CONST_07  C2   C7   N1   C1      0.00   0.0  0
 2Y2  CONST_08  C6   C7   N1   C1    180.00   0.0  0
 2Y2  CONST_09  C2   N2   C1   N1      0.00   0.0  0
 2Y2  CONST_10  C3   C2   C7   N1    180.00   0.0  0
 2Y2  CONST_11  C5   C6   C7   N1    180.00   0.0  0
 2Y2  CONST_12  C4   C3   C2   C7      0.00   0.0  0
 2Y2  CONST_13  C4   C5   C6   C7      0.00   0.0  0
 2Y2  CONST_14  C3   C4   C5   C6      0.00   0.0  0
 2Y2  CONST_15  C3   C2   C7   C6      0.00   0.0  0
 2Y2  CONST_16  C2   C3   C4   C5      0.00   0.0  0
 2Y2  CONST_17  C2   C7   C6   C5      0.00   0.0  0
 2Y2  CONST_18  C8   C1   N1   C7    180.00   0.0  0
 2Y2  CONST_19  C8   C1   N2   C2    180.00   0.0  0
 2Y2  CONST_20  HN1  N1   C1   N2    180.00   0.0  0
 2Y2  CONST_21  H3   C3   C2   N2      0.00   0.0  0
 2Y2  CONST_22  H6   C6   C7   N1      0.00   0.0  0
 2Y2  CONST_23  H5   C5   C6   C7    180.00   0.0  0
 2Y2  CONST_24  H4   C4   C5   C6    180.00   0.0  0
 2Y2  CONST_25  C9   N3   C8   C1    180.00   0.0  0
 2Y2  CONST_26  HN3  N3   C8   C1      0.00   0.0  0
 2Y2  CONST_27  C9   N3   C8   O1      0.00   0.0  0
 2Y2  CONST_28  C13  N4   C12  C9    180.00   0.0  0
 2Y2  CONST_29  C13  N4   C12  O2      0.00   0.0  0
 2Y2  CONST_30  C33  N6   C27  C23   180.00   0.0  0
 2Y2  CONST_31  C33  N6   C27  O4      0.00   0.0  0
 2Y2  CONST_32  HN4  N4   C12  C9      0.00   0.0  0
 2Y2  CONST_33  HN6  N6   C27  C23     0.00   0.0  0
 2Y2  Var_01    C20  C19  C17  C15   -55.68  30.0  1
 2Y2  Var_02    C20  C18  C16  C15    55.16  30.0  1
 2Y2  Var_03    C19  C20  C18  C16   -54.45  30.0  1
 2Y2  Var_04    C18  C20  C19  C17    54.62  30.0  1
 2Y2  Var_05    N5   C29  C28  O5     57.44  30.0  1
 2Y2  Var_06    N5   C30  C31  O5    -57.66  30.0  1
 2Y2  Var_07    C30  C31  O5   C28    57.07  30.0  1
 2Y2  Var_08    C30  N5   C29  C28   -57.23  30.0  1
 2Y2  Var_09    C31  C30  N5   C29    57.39  30.0  1
 2Y2  Var_10    O1   C8   C1   N2   -179.39  30.0  2
 2Y2  Var_11    C33  C32  N5   C29  -159.13  30.0  1
 2Y2  Var_12    N6   C33  C32  N5   -179.36  30.0  3
 2Y2  Var_13    C32  C33  N6   C27   -87.65  30.0  3
 2Y2  Var_14    H11  C11  S1   C10  -179.56  30.0  3
 2Y2  Var_15    H10  C10  S1   C11   -63.58  30.0  3
 2Y2  Var_16    H24  C24  C25  C26  -125.62  30.0  2

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
 2Y2  chir_01  C9   N3   C12  C10  positiv
 2Y2  chir_02  C13  N4   C21  C14  positiv
 2Y2  chir_03  C15  C14  C17  C16  negativ
 2Y2  chir_04  C21  O3   C22  C13  positiv
 2Y2  chir_05  C23  C24  C27  C22  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
 2Y2  plan-1  C1   0.020
 2Y2  plan-1  C8   0.020
 2Y2  plan-1  O1   0.020
 2Y2  plan-1  N3   0.020
 2Y2  plan-1  C9   0.020
 2Y2  plan-1  HN3  0.020
 2Y2  plan-2  N2   0.020
 2Y2  plan-2  C1   0.020
 2Y2  plan-2  N1   0.020
 2Y2  plan-2  C7   0.020
 2Y2  plan-2  C6   0.020
 2Y2  plan-2  C5   0.020
 2Y2  plan-2  C4   0.020
 2Y2  plan-2  C3   0.020
 2Y2  plan-2  C2   0.020
 2Y2  plan-2  C8   0.020
 2Y2  plan-2  HN1  0.020
 2Y2  plan-2  H6   0.020
 2Y2  plan-2  H5   0.020
 2Y2  plan-2  H4   0.020
 2Y2  plan-2  H3   0.020
 2Y2  plan-3  C23  0.020
 2Y2  plan-3  C27  0.020
 2Y2  plan-3  O4   0.020
 2Y2  plan-3  C33  0.020
 2Y2  plan-3  N6   0.020
 2Y2  plan-3  HN6  0.020
 2Y2  plan-4  C9   0.020
 2Y2  plan-4  C12  0.020
 2Y2  plan-4  O2   0.020
 2Y2  plan-4  N4   0.020
 2Y2  plan-4  C13  0.020
 2Y2  plan-4  HN4  0.020

