# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 10:49:22 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: Nalpha-{4-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1F)N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3
#
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
 25S  25S  Nalpha-{4-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide  ligand  73  44  .  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_25S
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
 25S  O1    O  O     0  -0.444    4.3397  -2.4614  -1.0625
 25S  C5    C  C     0   0.556    4.8551  -1.5475  -0.4563
 25S  N1    N  NH1   0  -0.742    5.9852  -1.6566   0.2933
 25S  C4    C  CR6   0   0.469    6.7824  -2.7697   0.5137
 25S  C3    C  CR16  0  -0.419    7.8757  -2.6201   1.3702
 25S  C2    C  CR16  0  -0.062    8.6966  -3.7038   1.6105
 25S  N     N  N     0  -0.417    8.5141  -4.9063   1.0724
 25S  C1    C  CR16  0  -0.069    7.4725  -5.0391   0.2610
 25S  C     C  CR16  0  -0.378    6.5797  -4.0271  -0.0557
 25S  C6    C  CH1   0  -0.193    4.3104  -0.1217  -0.5381
 25S  C24   C  CH2   0  -0.581    4.7803   0.5157  -1.8577
 25S  C25   C  CR5   0   0.016    4.2730   1.9069  -2.0235
 25S  C28   C  CR56  0   0.036    4.6735   3.0644  -1.2798
 25S  C29   C  CR16  0  -0.378    5.6247   3.2934  -0.2788
 25S  C30   C  CR16  0  -0.267    5.7620   4.5684   0.2339
 25S  C31   C  CR16  0  -0.283    4.9656   5.6264  -0.2347
 25S  C32   C  CR16  0  -0.303    4.0227   5.4320  -1.2255
 25S  C27   C  CR56  0   0.356    3.8878   4.1437  -1.7405
 25S  N5    N  NR15  0  -0.687    3.0598   3.6596  -2.7108
 25S  C26   C  CR15  0  -0.087    3.2911   2.3245  -2.8782
 25S  N2    N  NH1   0  -0.641    2.8777  -0.1330  -0.4882
 25S  C7    C  C     0   0.554    2.2241  -0.6091   0.5897
 25S  O     O  O     0  -0.481    2.8248  -1.0823   1.5434
 25S  C8    C  CR6   0  -0.296    0.7469  -0.4885   0.5347
 25S  C23   C  CR6   0   0.580   -0.0936  -1.4471   1.0899
 25S  F2    F  F     0  -0.300    0.4376  -2.5500   1.6291
 25S  C22   C  CR16  0  -0.521   -1.4641  -1.3507   1.0800
 25S  C11   C  CR6   0   0.430   -2.0960  -0.2334   0.5053
 25S  C10   C  CR16  0  -0.371   -1.2611   0.7590  -0.0411
 25S  C9    C  CR16  0  -0.247    0.1118   0.6162  -0.0316
 25S  N3    N  NT    0  -0.525   -3.4676  -0.1448   0.4608
 25S  C21   C  CH2   0  -0.308   -4.0947   1.0204  -0.1286
 25S  C20   C  CH2   0  -0.315   -5.5206   0.7271  -0.5622
 25S  N4    N  NT    0  -0.518   -6.3031   0.1891   0.5280
 25S  C13   C  CH2   0  -0.309   -5.6778  -1.0049   1.0745
 25S  C12   C  CH2   0  -0.310   -4.2658  -0.7126   1.5350
 25S  C14   C  CR6   0   0.381   -7.6904   0.1708   0.3891
 25S  C19   C  CR16  0  -0.323   -8.5011  -0.2269   1.4619
 25S  C18   C  CR16  0  -0.394   -9.8805  -0.2280   1.3579
 25S  C17   C  CR6   0   0.356  -10.4871   0.1779   0.1862
 25S  F1    F  F     0  -0.313  -11.8227   0.1946   0.0712
 25S  C16   C  CR6   0   0.431   -9.7012   0.5762  -0.8749
 25S  F     F  F     0  -0.310  -10.2891   0.9613  -2.0138
 25S  C15   C  CR16  0  -0.525   -8.3228   0.5681  -0.7941
 25S  H1    H  HNH1  0   0.421    6.2717  -0.8273   0.7919
 25S  H6    H  HCH1  0   0.284    4.6979   0.4701   0.2982
 25S  H3    H  HCR6  0   0.284    8.0859  -1.6693   1.8443
 25S  H     H  HCR6  0   0.291    5.7615  -4.2316  -0.7251
 25S  H2    H  HCR6  0   0.268    9.5462  -3.5903   2.2742
 25S  HA    H  HCR6  0   0.265    7.3238  -6.0200  -0.1774
 25S  H241  H  HCH2  0   0.274    5.8730   0.4967  -1.8742
 25S  H242  H  HCH2  0   0.275    4.4461  -0.1068  -2.6915
 25S  HB    H  HNH1  0   0.404    2.3650   0.1199  -1.3174
 25S  H26   H  HCR5  0   0.290    2.7371   1.7577  -3.6109
 25S  H29   H  HCR6  0   0.238    6.2503   2.4879   0.0869
 25S  H30   H  HCR6  0   0.248    6.4933   4.7581   1.0088
 25S  H31   H  HCR6  0   0.250    5.0944   6.6144   0.1882
 25S  H32   H  HCR6  0   0.260    3.4122   6.2501  -1.5860
 25S  H5    H  HNR5  0   0.410    2.3894   4.1983  -3.2324
 25S  H9    H  HCR6  0   0.265    0.7055   1.4226  -0.4451
 25S  H22   H  HCR6  0   0.287   -2.0249  -2.1735   1.4993
 25S  H10   H  HCR6  0   0.278   -1.6676   1.6668  -0.4593
 25S  H211  H  HCH2  0   0.234   -4.0856   1.8706   0.5673
 25S  H212  H  HCH2  0   0.266   -3.5553   1.3210  -1.0247
 25S  H121  H  HCH2  0   0.270   -3.8387  -1.6497   1.8801
 25S  H122  H  HCH2  0   0.238   -4.2918  -0.0268   2.3923
 25S  H201  H  HCH2  0   0.265   -5.9500   1.6727  -0.8942
 25S  H202  H  HCH2  0   0.226   -5.5050   0.0468  -1.4275
 25S  H131  H  HCH2  0   0.266   -6.2358  -1.3674   1.9345
 25S  H132  H  HCH2  0   0.230   -5.6610  -1.8117   0.3275
 25S  H19   H  HCR6  0   0.277   -8.0602  -0.5213   2.4038
 25S  H15   H  HCR6  0   0.299   -7.7677   0.8658  -1.6726
 25S  H18   H  HCR6  0   0.290  -10.4891  -0.5328   2.1993

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
 25S  O1   C5    double    1.212  0.020  1.212
 25S  C5   N1    single    1.361  0.020  1.361
 25S  C5   C6    single    1.528  0.020  1.528
 25S  N1   C4    single    1.387  0.020  1.387
 25S  C4   C3    aromatic  1.397  0.020  1.397
 25S  C4   C     aromatic  1.395  0.020  1.395
 25S  C3   C2    aromatic  1.381  0.020  1.381
 25S  C2   N     aromatic  1.330  0.020  1.330
 25S  N    C1    aromatic  1.327  0.020  1.327
 25S  C1   C     aromatic  1.386  0.020  1.386
 25S  C6   C24   single    1.539  0.020  1.539
 25S  C6   N2    single    1.434  0.020  1.434
 25S  C24  C25   single    1.490  0.020  1.490
 25S  C25  C28   aromatic  1.433  0.020  1.433
 25S  C25  C26   aromatic  1.367  0.020  1.367
 25S  C28  C29   aromatic  1.400  0.020  1.400
 25S  C28  C27   aromatic  1.412  0.020  1.412
 25S  C29  C30   aromatic  1.381  0.020  1.381
 25S  C30  C31   aromatic  1.405  0.020  1.405
 25S  C31  C32   aromatic  1.381  0.020  1.381
 25S  C32  C27   aromatic  1.394  0.020  1.394
 25S  C27  N5    aromatic  1.364  0.020  1.364
 25S  N5   C26   aromatic  1.365  0.020  1.365
 25S  N2   C7    single    1.348  0.020  1.348
 25S  C7   O     double    1.222  0.020  1.222
 25S  C7   C8    single    1.483  0.020  1.483
 25S  C8   C23   aromatic  1.391  0.020  1.391
 25S  C8   C9    aromatic  1.394  0.020  1.394
 25S  C23  F2    single    1.338  0.020  1.338
 25S  C23  C22   aromatic  1.374  0.020  1.374
 25S  C22  C11   aromatic  1.406  0.020  1.406
 25S  C11  C10   aromatic  1.407  0.020  1.407
 25S  C11  N3    single    1.375  0.020  1.375
 25S  C10  C9    aromatic  1.380  0.020  1.380
 25S  N3   C21   single    1.449  0.020  1.449
 25S  N3   C12   single    1.454  0.020  1.454
 25S  C21  C20   single    1.519  0.020  1.519
 25S  C20  N4    single    1.446  0.020  1.446
 25S  N4   C13   single    1.454  0.020  1.454
 25S  N4   C14   single    1.394  0.020  1.394
 25S  C13  C12   single    1.514  0.020  1.514
 25S  C14  C19   aromatic  1.402  0.020  1.402
 25S  C14  C15   aromatic  1.399  0.020  1.399
 25S  C19  C18   aromatic  1.383  0.020  1.383
 25S  C18  C17   aromatic  1.380  0.020  1.380
 25S  C17  F1    single    1.341  0.020  1.341
 25S  C17  C16   aromatic  1.379  0.020  1.379
 25S  C16  F     single    1.338  0.020  1.338
 25S  C16  C15   aromatic  1.381  0.020  1.381
 25S  N1   H1    single    0.860  0.020  1.020
 25S  C6   H6    single    0.970  0.020  1.090
 25S  C3   H3    single    0.930  0.020  1.080
 25S  C    H     single    0.930  0.020  1.080
 25S  C2   H2    single    0.930  0.020  1.080
 25S  C1   HA    single    0.930  0.020  1.080
 25S  C24  H241  single    0.970  0.020  1.090
 25S  C24  H242  single    0.970  0.020  1.090
 25S  N2   HB    single    0.860  0.020  1.020
 25S  C26  H26   single    0.930  0.020  1.080
 25S  C29  H29   single    0.930  0.020  1.080
 25S  C30  H30   single    0.930  0.020  1.080
 25S  C31  H31   single    0.930  0.020  1.080
 25S  C32  H32   single    0.930  0.020  1.080
 25S  N5   H5    single    0.860  0.020  1.020
 25S  C9   H9    single    0.930  0.020  1.080
 25S  C22  H22   single    0.930  0.020  1.080
 25S  C10  H10   single    0.930  0.020  1.080
 25S  C21  H211  single    0.970  0.020  1.090
 25S  C21  H212  single    0.970  0.020  1.090
 25S  C12  H121  single    0.970  0.020  1.090
 25S  C12  H122  single    0.970  0.020  1.090
 25S  C20  H201  single    0.970  0.020  1.090
 25S  C20  H202  single    0.970  0.020  1.090
 25S  C13  H131  single    0.970  0.020  1.090
 25S  C13  H132  single    0.970  0.020  1.090
 25S  C19  H19   single    0.930  0.020  1.080
 25S  C15  H15   single    0.930  0.020  1.080
 25S  C18  H18   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
 25S  C6    C5   N1    113.59  3.000
 25S  C6    C5   O1    121.68  3.000
 25S  N1    C5   O1    124.65  3.000
 25S  H1    N1   C4    114.70  3.000
 25S  H1    N1   C5    116.24  3.000
 25S  C4    N1   C5    129.01  3.000
 25S  C     C4   C3    117.42  3.000
 25S  C     C4   N1    125.10  3.000
 25S  C3    C4   N1    117.48  3.000
 25S  H3    C3   C2    119.84  3.000
 25S  H3    C3   C4    120.95  3.000
 25S  C2    C3   C4    119.21  3.000
 25S  H2    C2   N     116.74  3.000
 25S  H2    C2   C3    119.36  3.000
 25S  N     C2   C3    123.90  3.000
 25S  C1    N    C2    116.46  3.000
 25S  HA    C1   C     118.66  3.000
 25S  HA    C1   N     116.44  3.000
 25S  C     C1   N     124.90  3.000
 25S  H     C    C1    119.52  3.000
 25S  H     C    C4    122.37  3.000
 25S  C1    C    C4    118.11  3.000
 25S  H6    C6   N2    109.34  3.000
 25S  H6    C6   C24   108.83  3.000
 25S  N2    C6   C24   109.77  3.000
 25S  H6    C6   C5    109.70  3.000
 25S  N2    C6   C5    110.30  3.000
 25S  C24   C6   C5    108.87  3.000
 25S  H242  C24  H241  106.52  3.000
 25S  H242  C24  C25   110.04  3.000
 25S  H241  C24  C25   110.79  3.000
 25S  H242  C24  C6    108.96  3.000
 25S  H241  C24  C6    108.12  3.000
 25S  C25   C24  C6    112.22  3.000
 25S  C26   C25  C28   106.17  3.000
 25S  C26   C25  C24   126.82  3.000
 25S  C28   C25  C24   126.96  3.000
 25S  C27   C28  C29   119.10  3.000
 25S  C27   C28  C25   107.01  3.000
 25S  C29   C28  C25   133.89  3.000
 25S  H29   C29  C30   120.24  3.000
 25S  H29   C29  C28   120.81  3.000
 25S  C30   C29  C28   118.95  3.000
 25S  H30   C30  C31   119.33  3.000
 25S  H30   C30  C29   119.66  3.000
 25S  C31   C30  C29   121.01  3.000
 25S  H31   C31  C32   119.33  3.000
 25S  H31   C31  C30   119.33  3.000
 25S  C32   C31  C30   121.34  3.000
 25S  H32   C32  C27   121.38  3.000
 25S  H32   C32  C31   121.16  3.000
 25S  C27   C32  C31   117.46  3.000
 25S  N5    C27  C32   130.50  3.000
 25S  N5    C27  C28   107.37  3.000
 25S  C32   C27  C28   122.13  3.000
 25S  H5    N5   C26   124.96  3.000
 25S  H5    N5   C27   125.68  3.000
 25S  C26   N5   C27   109.35  3.000
 25S  H26   C26  N5    120.65  3.000
 25S  H26   C26  C25   129.24  3.000
 25S  N5    C26  C25   110.11  3.000
 25S  HB    N2   C7    120.02  3.000
 25S  HB    N2   C6    118.57  3.000
 25S  C7    N2   C6    121.02  3.000
 25S  C8    C7   O     123.36  3.000
 25S  C8    C7   N2    115.13  3.000
 25S  O     C7   N2    121.50  3.000
 25S  C9    C8   C23   115.65  3.000
 25S  C9    C8   C7    122.21  3.000
 25S  C23   C8   C7    122.09  3.000
 25S  C22   C23  F2    117.19  3.000
 25S  C22   C23  C8    123.49  3.000
 25S  F2    C23  C8    119.29  3.000
 25S  H22   C22  C11   122.04  3.000
 25S  H22   C22  C23   117.48  3.000
 25S  C11   C22  C23   120.45  3.000
 25S  N3    C11  C10   122.26  3.000
 25S  N3    C11  C22   120.83  3.000
 25S  C10   C11  C22   116.90  3.000
 25S  H10   C10  C9    117.67  3.000
 25S  H10   C10  C11   121.35  3.000
 25S  C9    C10  C11   120.96  3.000
 25S  H9    C9   C10   117.74  3.000
 25S  H9    C9   C8    119.68  3.000
 25S  C10   C9   C8    122.53  3.000
 25S  C12   N3   C21   112.16  3.000
 25S  C12   N3   C11   119.90  3.000
 25S  C21   N3   C11   119.78  3.000
 25S  H212  C21  H211  107.68  3.000
 25S  H212  C21  C20   106.47  3.000
 25S  H211  C21  C20   109.75  3.000
 25S  H212  C21  N3    110.04  3.000
 25S  H211  C21  N3    111.17  3.000
 25S  C20   C21  N3    111.54  3.000
 25S  H202  C20  H201  107.59  3.000
 25S  H202  C20  N4    111.74  3.000
 25S  H201  C20  N4    109.83  3.000
 25S  H202  C20  C21   109.30  3.000
 25S  H201  C20  C21   106.81  3.000
 25S  N4    C20  C21   111.39  3.000
 25S  C14   N4   C13   117.03  3.000
 25S  C14   N4   C20   117.92  3.000
 25S  C13   N4   C20   110.86  3.000
 25S  H132  C13  H131  107.48  3.000
 25S  H132  C13  C12   109.51  3.000
 25S  H131  C13  C12   107.61  3.000
 25S  H132  C13  N4    110.71  3.000
 25S  H131  C13  N4    110.50  3.000
 25S  C12   C13  N4    110.91  3.000
 25S  H122  C12  H121  107.46  3.000
 25S  H122  C12  C13   109.63  3.000
 25S  H121  C12  C13   107.28  3.000
 25S  H122  C12  N3    110.24  3.000
 25S  H121  C12  N3    110.84  3.000
 25S  C13   C12  N3    111.27  3.000
 25S  C15   C14  C19   117.79  3.000
 25S  C15   C14  N4    122.02  3.000
 25S  C19   C14  N4    120.18  3.000
 25S  H19   C19  C18   118.17  3.000
 25S  H19   C19  C14   120.54  3.000
 25S  C18   C19  C14   121.28  3.000
 25S  H18   C18  C17   119.71  3.000
 25S  H18   C18  C19   120.17  3.000
 25S  C17   C18  C19   120.11  3.000
 25S  C16   C17  F1    119.87  3.000
 25S  C16   C17  C18   119.18  3.000
 25S  F1    C17  C18   120.95  3.000
 25S  C15   C16  F     119.34  3.000
 25S  C15   C16  C17   121.48  3.000
 25S  F     C16  C17   119.18  3.000
 25S  H15   C15  C16   117.61  3.000
 25S  H15   C15  C14   122.23  3.000
 25S  C16   C15  C14   120.15  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
 25S  CONST_01  N    C2   C3   C4      0.00   0.0  0
 25S  CONST_02  N    C1   C    C4      0.00   0.0  0
 25S  CONST_03  C1   C    C4   C3      0.00   0.0  0
 25S  CONST_04  C1   N    C2   C3      0.00   0.0  0
 25S  CONST_05  C    C4   C3   C2      0.00   0.0  0
 25S  CONST_06  C    C1   N    C2      0.00   0.0  0
 25S  CONST_07  C30  C29  C28  C25   180.00   0.0  0
 25S  CONST_08  C32  C27  C28  C25   180.00   0.0  0
 25S  CONST_09  N5   C27  C28  C25     0.00   0.0  0
 25S  CONST_10  C27  N5   C26  C25     0.00   0.0  0
 25S  CONST_11  N5   C26  C25  C28     0.00   0.0  0
 25S  CONST_12  C31  C30  C29  C28     0.00   0.0  0
 25S  CONST_13  C31  C32  C27  C28     0.00   0.0  0
 25S  CONST_14  C26  N5   C27  C28     0.00   0.0  0
 25S  CONST_15  C26  C25  C28  C29   180.00   0.0  0
 25S  CONST_16  C32  C27  C28  C29     0.00   0.0  0
 25S  CONST_17  N5   C27  C28  C29   180.00   0.0  0
 25S  CONST_18  C32  C31  C30  C29     0.00   0.0  0
 25S  CONST_19  C27  C28  C29  C30     0.00   0.0  0
 25S  CONST_20  C27  C32  C31  C30     0.00   0.0  0
 25S  CONST_21  N5   C27  C32  C31   180.00   0.0  0
 25S  CONST_22  C26  N5   C27  C32   180.00   0.0  0
 25S  CONST_23  C26  C25  C28  C27     0.00   0.0  0
 25S  CONST_24  C11  C22  C23  C8      0.00   0.0  0
 25S  CONST_25  C11  C10  C9   C8      0.00   0.0  0
 25S  CONST_26  C10  C9   C8   C23     0.00   0.0  0
 25S  CONST_27  C10  C11  C22  C23     0.00   0.0  0
 25S  CONST_28  C9   C8   C23  C22     0.00   0.0  0
 25S  CONST_29  C9   C10  C11  C22     0.00   0.0  0
 25S  CONST_30  C17  C18  C19  C14     0.00   0.0  0
 25S  CONST_31  C17  C16  C15  C14     0.00   0.0  0
 25S  CONST_32  C16  C15  C14  C19     0.00   0.0  0
 25S  CONST_33  C16  C17  C18  C19     0.00   0.0  0
 25S  CONST_34  C15  C14  C19  C18     0.00   0.0  0
 25S  CONST_35  C15  C16  C17  C18     0.00   0.0  0
 25S  CONST_36  N3   C11  C22  C23   180.00   0.0  0
 25S  CONST_37  N3   C11  C10  C9    180.00   0.0  0
 25S  CONST_38  C18  C19  C14  N4    180.00   0.0  0
 25S  CONST_39  C16  C15  C14  N4    180.00   0.0  0
 25S  CONST_40  C2   C3   C4   N1    180.00   0.0  0
 25S  CONST_41  C1   C    C4   N1    180.00   0.0  0
 25S  CONST_42  C29  C28  C25  C24     0.00   0.0  0
 25S  CONST_43  C27  C28  C25  C24   180.00   0.0  0
 25S  CONST_44  N5   C26  C25  C24   180.00   0.0  0
 25S  CONST_45  C22  C23  C8   C7    180.00   0.0  0
 25S  CONST_46  C10  C9   C8   C7    180.00   0.0  0
 25S  CONST_47  C9   C8   C23  F2    180.00   0.0  0
 25S  CONST_48  C11  C22  C23  F2    180.00   0.0  0
 25S  CONST_49  F    C16  C15  C14   180.00   0.0  0
 25S  CONST_50  F1   C17  C18  C19   180.00   0.0  0
 25S  CONST_51  F    C16  C17  C18   180.00   0.0  0
 25S  CONST_52  C15  C16  C17  F1    180.00   0.0  0
 25S  CONST_53  H2   C2   C3   C4    180.00   0.0  0
 25S  CONST_54  HA   C1   C    C4    180.00   0.0  0
 25S  CONST_55  H    C    C4   C3    180.00   0.0  0
 25S  CONST_56  H3   C3   C2   N     180.00   0.0  0
 25S  CONST_57  H29  C29  C28  C25     0.00   0.0  0
 25S  CONST_58  H5   N5   C26  C25   180.00   0.0  0
 25S  CONST_59  H26  C26  C25  C28   180.00   0.0  0
 25S  CONST_60  H30  C30  C29  C28   180.00   0.0  0
 25S  CONST_61  H32  C32  C27  C28   180.00   0.0  0
 25S  CONST_62  H31  C31  C30  C29   180.00   0.0  0
 25S  CONST_63  H22  C22  C23  C8    180.00   0.0  0
 25S  CONST_64  H10  C10  C9   C8    180.00   0.0  0
 25S  CONST_65  H9   C9   C8   C23   180.00   0.0  0
 25S  CONST_66  H19  C19  C14  N4      0.00   0.0  0
 25S  CONST_67  H15  C15  C14  N4      0.00   0.0  0
 25S  CONST_68  H18  C18  C19  C14   180.00   0.0  0
 25S  CONST_69  C3   C4   N1   C5    180.00   0.0  0
 25S  CONST_70  C    C4   N1   C5      0.00   0.0  0
 25S  CONST_71  H1   N1   C4   C3      0.00   0.0  0
 25S  CONST_72  C4   N1   C5   O1      0.00   0.0  0
 25S  CONST_73  C6   C5   N1   C4    180.00   0.0  0
 25S  CONST_74  C8   C7   N2   C6    180.00   0.0  0
 25S  CONST_75  HB   N2   C7   C8      0.00   0.0  0
 25S  CONST_76  O    C7   N2   C6      0.00   0.0  0
 25S  Var_01    C21  N3   C11  C22   179.60  30.0  2
 25S  Var_02    C20  C21  N3   C11   158.42  30.0  1
 25S  Var_03    C13  C12  N3   C11  -157.62  30.0  1
 25S  Var_04    N4   C20  C21  N3     54.27  30.0  1
 25S  Var_05    N4   C13  C12  N3    -55.61  30.0  1
 25S  Var_06    C13  N4   C20  C21   -56.34  30.0  1
 25S  Var_07    C12  C13  N4   C20    57.08  30.0  1
 25S  Var_08    C19  C14  N4   C20  -174.22  30.0  2
 25S  Var_09    C28  C25  C24  C6     70.04  30.0  2
 25S  Var_10    C23  C8   C7   N2    145.29  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
 25S  chir_01  C6  C5  C24  N2  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
 25S  plan-1  N1   0.020
 25S  plan-1  C4   0.020
 25S  plan-1  C3   0.020
 25S  plan-1  C2   0.020
 25S  plan-1  N    0.020
 25S  plan-1  C1   0.020
 25S  plan-1  C    0.020
 25S  plan-1  H3   0.020
 25S  plan-1  H    0.020
 25S  plan-1  H2   0.020
 25S  plan-1  HA   0.020
 25S  plan-2  C7   0.020
 25S  plan-2  C8   0.020
 25S  plan-2  C23  0.020
 25S  plan-2  F2   0.020
 25S  plan-2  C22  0.020
 25S  plan-2  C11  0.020
 25S  plan-2  C10  0.020
 25S  plan-2  C9   0.020
 25S  plan-2  N3   0.020
 25S  plan-2  H9   0.020
 25S  plan-2  H22  0.020
 25S  plan-2  H10  0.020
 25S  plan-3  N4   0.020
 25S  plan-3  C14  0.020
 25S  plan-3  C19  0.020
 25S  plan-3  C18  0.020
 25S  plan-3  C17  0.020
 25S  plan-3  F1   0.020
 25S  plan-3  C16  0.020
 25S  plan-3  F    0.020
 25S  plan-3  C15  0.020
 25S  plan-3  H19  0.020
 25S  plan-3  H15  0.020
 25S  plan-3  H18  0.020
 25S  plan-4  C24  0.020
 25S  plan-4  C25  0.020
 25S  plan-4  C28  0.020
 25S  plan-4  C29  0.020
 25S  plan-4  C30  0.020
 25S  plan-4  C31  0.020
 25S  plan-4  C32  0.020
 25S  plan-4  C27  0.020
 25S  plan-4  N5   0.020
 25S  plan-4  C26  0.020
 25S  plan-4  H26  0.020
 25S  plan-4  H29  0.020
 25S  plan-4  H30  0.020
 25S  plan-4  H31  0.020
 25S  plan-4  H32  0.020
 25S  plan-4  H5   0.020
 25S  plan-5  C6   0.020
 25S  plan-5  N2   0.020
 25S  plan-5  C7   0.020
 25S  plan-5  O    0.020
 25S  plan-5  C8   0.020
 25S  plan-5  HB   0.020
 25S  plan-6  O1   0.020
 25S  plan-6  C5   0.020
 25S  plan-6  N1   0.020
 25S  plan-6  C4   0.020
 25S  plan-6  C6   0.020
 25S  plan-6  H1   0.020

