# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  5 06:10:31 2021
#   Inital geometry file: a 205 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
#
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
 XM2  XM2  N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide  ligand  87  43  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XM2
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
 XM2  C1   C  CR16  0  -0.258  44.2246  10.3652  -17.0884
 XM2  C10  C  CH3   0  -0.663  44.1910   7.9656  -14.1388
 XM2  C11  C  CH1   0  -0.223  42.9262   3.6951  -15.1619
 XM2  C12  C  C     0   0.575  42.1406   2.4187  -14.8894
 XM2  C13  C  CH3   0  -0.679  43.3408   6.8572  -12.0653
 XM2  C14  C  CH1   0  -0.196  42.2316   0.0014  -14.6199
 XM2  C15  C  C     0   0.573  42.0903  -0.1027  -13.0994
 XM2  C16  C  CH3   0  -0.679  41.8332   7.1756  -14.0373
 XM2  C17  C  CH1   0  -0.137  40.4973  -0.5666  -11.2715
 XM2  C18  C  CR6   0   0.151  43.2101  -1.1564  -16.6306
 XM2  C19  C  CH2   0  -0.428  39.3766   0.4181  -10.9397
 XM2  C2   C  CR16  0  -0.245  44.9977   9.4070  -17.7289
 XM2  C20  C  CR15  0  -0.432  39.7706   1.8639  -11.1938
 XM2  C21  C  CH2   0  -0.471  40.9238   2.3925  -10.3399
 XM2  C22  C  CH2   0  -0.268  40.6448   3.8924  -10.2447
 XM2  C23  C  CR16  0  -0.303  42.1529  -1.6233  -17.4099
 XM2  C24  C  CR5   0   0.571  38.6488   2.8486  -10.9033
 XM2  C25  C  CR16  0  -0.238  42.2303  -1.6060  -18.7949
 XM2  C26  C  CR16  0  -0.270  43.3703  -1.1201  -19.4243
 XM2  C28  C  CR16  0  -0.239  44.4299  -0.6556  -18.6581
 XM2  C29  C  CR16  0  -0.326  44.3480  -0.6750  -17.2711
 XM2  C3   C  CR16  0  -0.281  44.4006   8.2658  -18.2497
 XM2  C30  C  CH1   0   0.076  43.1627   4.4527  -13.8345
 XM2  C31  C  CH3   0  -0.709  44.0434   3.6400  -12.8966
 XM2  C32  C  CH2   0  -0.127  40.1199  -2.0147  -10.9774
 XM2  C34  C  CH2   0  -0.561  43.1055  -1.1485  -15.1306
 XM2  C4   C  CR6   0   0.075  43.0267   8.0776  -18.1469
 XM2  C5   C  CR16  0  -0.277  42.2582   9.0451  -17.5028
 XM2  C6   C  CR16  0  -0.240  42.8522  10.1813  -16.9742
 XM2  C7   C  CH2   0  -0.268  42.3678   6.8557  -18.7207
 XM2  C9   C  C     0   0.768  42.7805   5.1892  -17.0891
 XM2  N10  N  NH1   0  -0.652  42.1829   4.4841  -16.1060
 XM2  N13  N  NH1   0  -0.628  42.8254   1.2698  -14.9700
 XM2  N16  N  NH1   0  -0.630  40.8726  -0.4536  -12.6667
 XM2  N23  N  NR15  0  -0.626  39.2041   3.9439  -10.3578
 XM2  O26  O  O     0  -0.495  37.4625   2.6840  -11.1384
 XM2  O29  O  O     0  -0.503  43.9428   5.0981  -17.4173
 XM2  O33  O  O     0  -0.478  40.9532   2.4685  -14.6043
 XM2  O34  O  OH1   0  -0.667  39.8459  -2.1350   -9.6028
 XM2  O38  O  O     0  -0.489  43.0516   0.1029  -12.3736
 XM2  O8   O  O2    0  -0.486  41.8868   5.9796  -17.6973
 XM2  H1   H  HCR6  0   0.255  44.6884  11.2530  -16.6785
 XM2  H2   H  HCH3  0   0.225  45.2231   7.7991  -13.8245
 XM2  H3   H  HCH3  0   0.251  44.1592   7.9880  -15.2292
 XM2  H4   H  HCH3  0   0.218  43.8839   8.9485  -13.7814
 XM2  H5   H  HCH1  0   0.279  43.8959   3.4632  -15.6073
 XM2  H6   H  HCH3  0   0.235  44.3516   6.6368  -11.7182
 XM2  H7   H  HCH3  0   0.239  43.0533   7.8275  -11.6578
 XM2  H8   H  HCH3  0   0.223  42.6623   6.1186  -11.6329
 XM2  H9   H  HCH1  0   0.287  41.2506  -0.0654  -15.0962
 XM2  H10  H  HCH3  0   0.234  41.4968   8.1195  -13.6071
 XM2  H11  H  HCH3  0   0.241  41.7689   7.2674  -15.1215
 XM2  H12  H  HCH3  0   0.222  41.1263   6.4098  -13.7116
 XM2  H13  H  HCH1  0   0.265  41.3835  -0.3201  -10.6844
 XM2  H14  H  HCH2  0   0.236  38.4889   0.1648  -11.5284
 XM2  H15  H  HCH2  0   0.248  39.1018   0.2935   -9.8898
 XM2  H16  H  HCR6  0   0.254  46.0674   9.5450  -17.8206
 XM2  H17  H  HCR5  0   0.295  40.0186   1.9953  -12.2550
 XM2  H18  H  HCH2  0   0.247  40.8801   1.9466   -9.3428
 XM2  H19  H  HCH2  0   0.257  41.9068   2.1795  -10.7563
 XM2  H20  H  HCH2  0   0.256  40.9855   4.3287   -9.3066
 XM2  H21  H  HCR6  0   0.251  41.2622  -2.0111  -16.9289
 XM2  H22  H  HCR6  0   0.256  41.4006  -1.9759  -19.3836
 XM2  H23  H  HCR6  0   0.256  43.4324  -1.1077  -20.5047
 XM2  H24  H  HCR6  0   0.257  45.3233  -0.2771  -19.1375
 XM2  H25  H  HCR6  0   0.251  45.1866  -0.3189  -16.6834
 XM2  H26  H  HCR6  0   0.251  45.0072   7.5176  -18.7443
 XM2  H27  H  HCH1  0   0.203  42.1814   4.6034  -13.3649
 XM2  H28  H  HCH3  0   0.251  44.2246   4.1787  -11.9682
 XM2  H29  H  HCH3  0   0.243  43.5830   2.6882  -12.6327
 XM2  H30  H  HCH3  0   0.235  45.0090   3.4259  -13.3585
 XM2  H31  H  HCH2  0   0.193  39.2531  -2.2955  -11.5921
 XM2  H32  H  HCH2  0   0.211  40.9541  -2.6583  -11.2840
 XM2  H33  H  HCH2  0   0.283  42.6687  -2.0858  -14.7796
 XM2  H34  H  HCH2  0   0.272  44.0982  -1.0728  -14.6808
 XM2  H35  H  HCR6  0   0.253  41.1856   8.9130  -17.4188
 XM2  H36  H  HCR6  0   0.253  42.2452  10.9263  -16.4761
 XM2  H37  H  HCH2  0   0.262  41.4745   7.1314  -19.2803
 XM2  H38  H  HCH2  0   0.253  43.0406   6.3301  -19.3995
 XM2  H39  H  HNH1  0   0.397  41.2243   4.6992  -15.8771
 XM2  H40  H  HNH1  0   0.407  43.8175   1.3039  -15.1465
 XM2  H41  H  HNH1  0   0.403  40.1354  -0.5342  -13.3508
 XM2  H42  H  HOH1  0   0.459  39.6039  -3.0473   -9.4214
 XM2  H43  H  HCH2  0   0.223  41.1239   4.4434  -11.0618
 XM2  H44  H  HNR5  0   0.397  38.6741   4.7827  -10.1788
 XM2  O32  O  O2    0  -0.501  43.7675   5.6748  -14.1636
 XM2  C8   C  CT    0   0.201  43.2661   6.8867  -13.5908

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
 XM2  C26  C25  aromatic  1.390  0.020  1.390
 XM2  C26  C28  aromatic  1.388  0.020  1.388
 XM2  C25  C23  aromatic  1.387  0.020  1.387
 XM2  C5   C6   aromatic  1.387  0.020  1.387
 XM2  C5   C4   aromatic  1.393  0.020  1.393
 XM2  C7   C4   single    1.502  0.020  1.502
 XM2  C7   O8   single    1.431  0.020  1.431
 XM2  C28  C29  aromatic  1.390  0.020  1.390
 XM2  C6   C1   aromatic  1.389  0.020  1.389
 XM2  C4   C3   aromatic  1.391  0.020  1.391
 XM2  C1   C2   aromatic  1.388  0.020  1.388
 XM2  C3   C2   aromatic  1.389  0.020  1.389
 XM2  C23  C18  aromatic  1.394  0.020  1.394
 XM2  O8   C9   single    1.339  0.020  1.339
 XM2  C29  C18  aromatic  1.392  0.020  1.392
 XM2  O29  C9   double    1.211  0.020  1.211
 XM2  C9   N10  single    1.349  0.020  1.349
 XM2  C18  C34  single    1.504  0.020  1.504
 XM2  N10  C11  single    1.437  0.020  1.437
 XM2  C34  C14  single    1.532  0.020  1.532
 XM2  N13  C14  single    1.444  0.020  1.444
 XM2  N13  C12  single    1.340  0.020  1.340
 XM2  C11  C12  single    1.523  0.020  1.523
 XM2  C11  C30  single    1.547  0.020  1.547
 XM2  C14  C15  single    1.531  0.020  1.531
 XM2  C16  C8   single    1.528  0.020  1.528
 XM2  C12  O33  double    1.222  0.020  1.222
 XM2  O32  C8   single    1.431  0.020  1.431
 XM2  O32  C30  single    1.403  0.020  1.403
 XM2  C8   C10  single    1.523  0.020  1.523
 XM2  C8   C13  single    1.528  0.020  1.528
 XM2  C30  C31  single    1.522  0.020  1.522
 XM2  C15  N16  single    1.339  0.020  1.339
 XM2  C15  O38  double    1.222  0.020  1.222
 XM2  N16  C17  single    1.449  0.020  1.449
 XM2  C32  C17  single    1.525  0.020  1.525
 XM2  C32  O34  single    1.407  0.020  1.407
 XM2  C17  C19  single    1.528  0.020  1.528
 XM2  C20  C19  single    1.520  0.020  1.520
 XM2  C20  C24  single    1.521  0.020  1.521
 XM2  C20  C21  single    1.529  0.020  1.529
 XM2  O26  C24  double    1.221  0.020  1.221
 XM2  C24  N23  single    1.344  0.020  1.344
 XM2  C21  C22  single    1.529  0.020  1.529
 XM2  N23  C22  single    1.446  0.020  1.446
 XM2  C1   H1   single    0.930  0.020  1.080
 XM2  C10  H2   single    0.970  0.020  1.090
 XM2  C10  H3   single    0.970  0.020  1.090
 XM2  C10  H4   single    0.970  0.020  1.090
 XM2  C11  H5   single    0.970  0.020  1.090
 XM2  C13  H6   single    0.970  0.020  1.090
 XM2  C13  H7   single    0.970  0.020  1.090
 XM2  C13  H8   single    0.970  0.020  1.090
 XM2  C14  H9   single    0.970  0.020  1.090
 XM2  C16  H10  single    0.970  0.020  1.090
 XM2  C16  H11  single    0.970  0.020  1.090
 XM2  C16  H12  single    0.970  0.020  1.090
 XM2  C17  H13  single    0.970  0.020  1.090
 XM2  C19  H14  single    0.970  0.020  1.090
 XM2  C19  H15  single    0.970  0.020  1.090
 XM2  C2   H16  single    0.930  0.020  1.080
 XM2  C20  H17  single    0.970  0.020  1.090
 XM2  C21  H18  single    0.970  0.020  1.090
 XM2  C21  H19  single    0.970  0.020  1.090
 XM2  C22  H20  single    0.970  0.020  1.090
 XM2  C23  H21  single    0.930  0.020  1.080
 XM2  C25  H22  single    0.930  0.020  1.080
 XM2  C26  H23  single    0.930  0.020  1.080
 XM2  C28  H24  single    0.930  0.020  1.080
 XM2  C29  H25  single    0.930  0.020  1.080
 XM2  C3   H26  single    0.930  0.020  1.080
 XM2  C30  H27  single    0.970  0.020  1.090
 XM2  C31  H28  single    0.970  0.020  1.090
 XM2  C31  H29  single    0.970  0.020  1.090
 XM2  C31  H30  single    0.970  0.020  1.090
 XM2  C32  H31  single    0.970  0.020  1.090
 XM2  C32  H32  single    0.970  0.020  1.090
 XM2  C34  H33  single    0.970  0.020  1.090
 XM2  C34  H34  single    0.970  0.020  1.090
 XM2  C5   H35  single    0.930  0.020  1.080
 XM2  C6   H36  single    0.930  0.020  1.080
 XM2  C7   H37  single    0.970  0.020  1.090
 XM2  C7   H38  single    0.970  0.020  1.090
 XM2  N10  H39  single    0.860  0.020  1.020
 XM2  N13  H40  single    0.860  0.020  1.020
 XM2  N16  H41  single    0.860  0.020  1.020
 XM2  O34  H42  single    0.850  0.020  0.980
 XM2  C22  H43  single    0.970  0.020  1.090
 XM2  N23  H44  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
 XM2  H1   C1   C6   120.05  3.000
 XM2  H1   C1   C2   120.17  3.000
 XM2  C6   C1   C2   119.79  3.000
 XM2  H4   C10  H3   107.52  3.000
 XM2  H4   C10  H2   108.03  3.000
 XM2  H3   C10  H2   108.57  3.000
 XM2  H4   C10  C8   110.46  3.000
 XM2  H3   C10  C8   110.88  3.000
 XM2  H2   C10  C8   111.25  3.000
 XM2  H5   C11  N10  107.93  3.000
 XM2  H5   C11  C30  108.56  3.000
 XM2  N10  C11  C30  111.96  3.000
 XM2  H5   C11  C12  110.67  3.000
 XM2  C30  C11  C12  109.62  3.000
 XM2  N10  C11  C12  108.10  3.000
 XM2  O33  C12  N13  123.06  3.000
 XM2  O33  C12  C11  120.57  3.000
 XM2  N13  C12  C11  116.37  3.000
 XM2  H8   C13  H7   106.85  3.000
 XM2  H8   C13  H6   108.23  3.000
 XM2  H7   C13  H6   107.76  3.000
 XM2  H8   C13  C8   112.21  3.000
 XM2  H7   C13  C8   110.05  3.000
 XM2  H6   C13  C8   111.52  3.000
 XM2  H9   C14  N13  108.50  3.000
 XM2  H9   C14  C34  108.72  3.000
 XM2  N13  C14  C34  110.12  3.000
 XM2  H9   C14  C15  110.25  3.000
 XM2  N13  C14  C15  109.79  3.000
 XM2  C34  C14  C15  109.44  3.000
 XM2  O38  C15  N16  124.58  3.000
 XM2  O38  C15  C14  120.40  3.000
 XM2  N16  C15  C14  115.01  3.000
 XM2  H12  C16  H11  108.52  3.000
 XM2  H12  C16  H10  106.84  3.000
 XM2  H11  C16  H10  107.54  3.000
 XM2  H12  C16  C8   112.78  3.000
 XM2  H11  C16  C8   111.21  3.000
 XM2  H10  C16  C8   109.73  3.000
 XM2  H13  C17  N16  106.86  3.000
 XM2  H13  C17  C32  108.16  3.000
 XM2  N16  C17  C32  108.89  3.000
 XM2  H13  C17  C19  109.46  3.000
 XM2  C32  C17  C19  112.86  3.000
 XM2  N16  C17  C19  110.41  3.000
 XM2  C34  C18  C29  120.94  3.000
 XM2  C34  C18  C23  120.44  3.000
 XM2  C29  C18  C23  118.60  3.000
 XM2  H15  C19  H14  106.65  3.000
 XM2  H15  C19  C20  109.54  3.000
 XM2  H14  C19  C20  109.90  3.000
 XM2  H15  C19  C17  108.64  3.000
 XM2  H14  C19  C17  109.19  3.000
 XM2  C20  C19  C17  112.74  3.000
 XM2  H16  C2   C3   119.85  3.000
 XM2  H16  C2   C1   120.10  3.000
 XM2  C3   C2   C1   120.05  3.000
 XM2  H17  C20  C24  105.89  3.000
 XM2  H17  C20  C21  109.15  3.000
 XM2  C24  C20  C21  103.05  3.000
 XM2  H17  C20  C19  109.52  3.000
 XM2  C21  C20  C19  115.53  3.000
 XM2  C24  C20  C19  113.13  3.000
 XM2  H19  C21  H18  107.77  3.000
 XM2  H19  C21  C22  112.38  3.000
 XM2  H18  C21  C22  109.64  3.000
 XM2  H19  C21  C20  113.56  3.000
 XM2  H18  C21  C20  109.76  3.000
 XM2  C22  C21  C20  103.67  3.000
 XM2  H43  C22  H20  107.70  3.000
 XM2  H43  C22  N23  111.06  3.000
 XM2  H20  C22  N23  111.39  3.000
 XM2  H43  C22  C21  111.54  3.000
 XM2  H20  C22  C21  112.93  3.000
 XM2  N23  C22  C21  102.23  3.000
 XM2  H21  C23  C25  119.55  3.000
 XM2  H21  C23  C18  119.67  3.000
 XM2  C25  C23  C18  120.78  3.000
 XM2  O26  C24  N23  126.14  3.000
 XM2  N23  C24  C20  107.48  3.000
 XM2  O26  C24  C20  126.37  3.000
 XM2  H22  C25  C26  120.12  3.000
 XM2  H22  C25  C23  119.74  3.000
 XM2  C26  C25  C23  120.14  3.000
 XM2  H23  C26  C28  120.23  3.000
 XM2  H23  C26  C25  120.21  3.000
 XM2  C28  C26  C25  119.56  3.000
 XM2  H24  C28  C29  119.72  3.000
 XM2  H24  C28  C26  120.19  3.000
 XM2  C29  C28  C26  120.10  3.000
 XM2  H25  C29  C28  119.40  3.000
 XM2  H25  C29  C18  119.77  3.000
 XM2  C28  C29  C18  120.82  3.000
 XM2  H26  C3   C4   119.59  3.000
 XM2  H26  C3   C2   119.87  3.000
 XM2  C4   C3   C2   120.54  3.000
 XM2  H27  C30  O32  111.48  3.000
 XM2  H27  C30  C31  109.08  3.000
 XM2  O32  C30  C31  111.12  3.000
 XM2  H27  C30  C11  107.31  3.000
 XM2  C31  C30  C11  110.85  3.000
 XM2  O32  C30  C11  106.94  3.000
 XM2  H30  C31  H29  107.75  3.000
 XM2  H30  C31  H28  108.10  3.000
 XM2  H29  C31  H28  107.22  3.000
 XM2  H30  C31  C30  110.85  3.000
 XM2  H29  C31  C30  111.79  3.000
 XM2  H28  C31  C30  110.96  3.000
 XM2  H32  C32  H31  107.06  3.000
 XM2  H32  C32  O34  111.77  3.000
 XM2  H31  C32  O34  111.77  3.000
 XM2  H32  C32  C17  108.36  3.000
 XM2  H31  C32  C17  109.27  3.000
 XM2  O34  C32  C17  108.53  3.000
 XM2  H34  C34  H33  106.89  3.000
 XM2  H34  C34  C18  110.36  3.000
 XM2  H33  C34  C18  110.12  3.000
 XM2  H34  C34  C14  109.21  3.000
 XM2  H33  C34  C14  108.00  3.000
 XM2  C18  C34  C14  112.10  3.000
 XM2  C7   C4   C5   119.96  3.000
 XM2  C7   C4   C3   121.01  3.000
 XM2  C5   C4   C3   119.02  3.000
 XM2  H35  C5   C6   119.61  3.000
 XM2  H35  C5   C4   119.80  3.000
 XM2  C6   C5   C4   120.59  3.000
 XM2  H36  C6   C5   119.95  3.000
 XM2  H36  C6   C1   120.04  3.000
 XM2  C5   C6   C1   120.01  3.000
 XM2  H38  C7   H37  107.94  3.000
 XM2  H38  C7   O8   110.95  3.000
 XM2  H37  C7   O8   104.28  3.000
 XM2  H38  C7   C4   111.05  3.000
 XM2  H37  C7   C4   110.48  3.000
 XM2  O8   C7   C4   111.86  3.000
 XM2  O8   C9   O29  124.18  3.000
 XM2  O29  C9   N10  125.67  3.000
 XM2  O8   C9   N10  110.11  3.000
 XM2  H39  N10  C9   118.34  3.000
 XM2  H39  N10  C11  117.35  3.000
 XM2  C9   N10  C11  122.44  3.000
 XM2  H40  N13  C14  118.48  3.000
 XM2  H40  N13  C12  118.98  3.000
 XM2  C14  N13  C12  121.90  3.000
 XM2  H41  N16  C17  117.21  3.000
 XM2  H41  N16  C15  117.79  3.000
 XM2  C17  N16  C15  124.54  3.000
 XM2  H44  N23  C24  122.20  3.000
 XM2  H44  N23  C22  122.65  3.000
 XM2  C24  N23  C22  114.49  3.000
 XM2  H42  O34  C32  108.34  3.000
 XM2  C9   O8   C7   117.51  3.000
 XM2  C8   O32  C30  119.52  3.000
 XM2  O32  C8   C16  111.82  3.000
 XM2  O32  C8   C13  111.48  3.000
 XM2  C16  C8   C13  109.95  3.000
 XM2  C13  C8   C10  110.08  3.000
 XM2  O32  C8   C10  104.07  3.000
 XM2  C16  C8   C10  109.29  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
 XM2  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 XM2  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 XM2  CONST_03  C26  C25  C23  C18     0.00   0.0  0
 XM2  CONST_04  C26  C28  C29  C18     0.00   0.0  0
 XM2  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 XM2  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 XM2  CONST_07  C28  C26  C25  C23     0.00   0.0  0
 XM2  CONST_08  C28  C29  C18  C23     0.00   0.0  0
 XM2  CONST_09  C29  C28  C26  C25     0.00   0.0  0
 XM2  CONST_10  C29  C18  C23  C25     0.00   0.0  0
 XM2  CONST_11  C6   C5   C4   C3      0.00   0.0  0
 XM2  CONST_12  C6   C1   C2   C3      0.00   0.0  0
 XM2  CONST_13  C22  N23  C24  C20     0.00   0.0  0
 XM2  CONST_14  C7   C4   C3   C2    180.00   0.0  0
 XM2  CONST_15  C34  C18  C23  C25   180.00   0.0  0
 XM2  CONST_16  C34  C18  C29  C28   180.00   0.0  0
 XM2  CONST_17  C7   C4   C5   C6    180.00   0.0  0
 XM2  CONST_18  O26  C24  N23  C22   180.00   0.0  0
 XM2  CONST_19  H35  C5   C6   C1    180.00   0.0  0
 XM2  CONST_20  H26  C3   C2   C1    180.00   0.0  0
 XM2  CONST_21  H22  C25  C23  C18   180.00   0.0  0
 XM2  CONST_22  H24  C28  C29  C18   180.00   0.0  0
 XM2  CONST_23  H36  C6   C1   C2    180.00   0.0  0
 XM2  CONST_24  H23  C26  C25  C23   180.00   0.0  0
 XM2  CONST_25  H25  C29  C18  C23   180.00   0.0  0
 XM2  CONST_26  H21  C23  C25  C26   180.00   0.0  0
 XM2  CONST_27  H1   C1   C2   C3    180.00   0.0  0
 XM2  CONST_28  H16  C2   C3   C4    180.00   0.0  0
 XM2  CONST_29  H44  N23  C24  C20   180.00   0.0  0
 XM2  CONST_30  C14  N13  C12  C11   180.00   0.0  0
 XM2  CONST_31  O33  C12  N13  C14     0.00   0.0  0
 XM2  CONST_32  C17  N16  C15  C14   180.00   0.0  0
 XM2  CONST_33  O38  C15  N16  C17     0.00   0.0  0
 XM2  CONST_34  H40  N13  C12  C11     0.00   0.0  0
 XM2  CONST_35  H41  N16  C15  C14     0.00   0.0  0
 XM2  Var_01    N23  C22  C21  C20    28.72  30.0  1
 XM2  Var_02    C24  N23  C22  C21   -19.67  30.0  1
 XM2  Var_03    C23  C18  C34  C14   -76.58  30.0  1
 XM2  Var_04    O8   C7   C4   C3    110.31  30.0  2
 XM2  Var_05    O8   C9   N10  C11  -171.07  30.0  1
 XM2  Var_06    H10  C16  C8   C10   -63.58  30.0  3
 XM2  Var_07    H6   C13  C8   C10   -60.45  30.0  3
 XM2  Var_08    H2   C10  C8   C13    58.21  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
 XM2  chir_01  C11  N10  C12  C30  positiv
 XM2  chir_02  C14  N13  C15  C34  positiv
 XM2  chir_03  C17  N16  C32  C19  positiv
 XM2  chir_04  C20  C21  C24  C19  positiv
 XM2  chir_05  C30  C11  O32  C31  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
 XM2  plan-1  C18  0.020
 XM2  plan-1  C23  0.020
 XM2  plan-1  C25  0.020
 XM2  plan-1  C26  0.020
 XM2  plan-1  C28  0.020
 XM2  plan-1  C29  0.020
 XM2  plan-1  C34  0.020
 XM2  plan-1  H21  0.020
 XM2  plan-1  H22  0.020
 XM2  plan-1  H23  0.020
 XM2  plan-1  H24  0.020
 XM2  plan-1  H25  0.020
 XM2  plan-2  C1   0.020
 XM2  plan-2  C2   0.020
 XM2  plan-2  C3   0.020
 XM2  plan-2  C4   0.020
 XM2  plan-2  C5   0.020
 XM2  plan-2  C6   0.020
 XM2  plan-2  C7   0.020
 XM2  plan-2  H1   0.020
 XM2  plan-2  H16  0.020
 XM2  plan-2  H26  0.020
 XM2  plan-2  H35  0.020
 XM2  plan-2  H36  0.020
 XM2  plan-3  C14  0.020
 XM2  plan-3  C15  0.020
 XM2  plan-3  C17  0.020
 XM2  plan-3  N16  0.020
 XM2  plan-3  O38  0.020
 XM2  plan-3  H41  0.020
 XM2  plan-4  C11  0.020
 XM2  plan-4  C12  0.020
 XM2  plan-4  C14  0.020
 XM2  plan-4  N13  0.020
 XM2  plan-4  O33  0.020
 XM2  plan-4  H40  0.020
 XM2  plan-5  C20  0.020
 XM2  plan-5  C22  0.020
 XM2  plan-5  C24  0.020
 XM2  plan-5  N23  0.020
 XM2  plan-5  O26  0.020
 XM2  plan-5  H44  0.020
 XM2  plan-6  C9   0.020
 XM2  plan-6  N10  0.020
 XM2  plan-6  O29  0.020
 XM2  plan-6  O8   0.020

