# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 21:51:21 2022
#   Inital geometry file: a 232 line input string
#   Ligand name: N-{(2S)-2-[(N-acetyl-D-gamma-glutamyl)amino]-4-[(2R)-4-carboxy-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-3,6-dihydro-2H-1,3-thiazin-5-yl]butanoyl}-D-alanyl-D-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2ccccc2)C(O)=O)C(O)=O)NC(=O)CC[C@@H](NC(C)=O)C(O)=O)C(O)=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
 CEH  CEH  N-{(2S)-2-[(N-acetyl-D-gamma-glutamyl)amino]-4-[(2R)-4-carboxy-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-3,6-dihydro-2H-1,3-thiazin-5-yl]butanoyl}-D-alanyl-D-alanine  ligand  90  52  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CEH
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
 CEH  S1    S  S2     0  -0.038  17.0653  -12.3267  41.3952
 CEH  C1    C  CH2    0  -0.632  17.2150  -11.6448  43.0745
 CEH  C2    C  C      0   0.013  18.2260  -10.5392  43.1458
 CEH  C3    C  C      0   0.142  18.3210   -9.6549  42.1278
 CEH  N1    N  NH1    0  -0.679  17.5029   -9.6749  41.0185
 CEH  C4    C  CH1    0  -0.145  16.6199  -10.7321  40.6200
 CEH  C5    C  CH2    0  -0.494  19.1933  -10.6130  44.2985
 CEH  C6    C  C      0   0.413  19.3475   -8.5155  42.0205
 CEH  O1    O  O      0  -0.576  19.4262   -7.9777  40.9004
 CEH  O2    O  OC    -1  -0.575  20.0099   -8.1995  43.0310
 CEH  N2    N  NH1    0  -0.603  17.9277  -11.2740  38.6094
 CEH  C7    C  CH1    0  -0.275  16.6276  -10.8822  39.0889
 CEH  C8    C  C      0   0.430  16.1835   -9.5297  38.4601
 CEH  C9    C  C      0   0.548  18.2876  -12.5303  38.3123
 CEH  C10   C  CH2    0  -0.655  19.7428  -12.7060  37.9040
 CEH  C11   C  CR6    0   0.134  20.4251  -13.6447  38.8645
 CEH  C12   C  CR16   0  -0.282  20.7546  -13.2184  40.1500
 CEH  C13   C  CR16   0  -0.241  21.3414  -14.0897  41.0561
 CEH  C14   C  CR16   0  -0.262  21.6125  -15.4017  40.6881
 CEH  C15   C  CR16   0  -0.242  21.2959  -15.8332  39.4080
 CEH  C16   C  CR16   0  -0.317  20.7037  -14.9590  38.5047
 CEH  O11   O  O      0  -0.492  17.5333  -13.4908  38.3785
 CEH  C17   C  CH2    0  -0.462  20.5425  -11.2034  43.8587
 CEH  C18   C  CH1    0  -0.165  21.7036  -10.8785  44.8028
 CEH  C19   C  C      0   0.541  22.9441  -11.6015  44.2841
 CEH  N4    N  NH1    0  -0.700  21.8601   -9.4483  44.8788
 CEH  O4    O  O      0  -0.498  23.0746  -12.8071  44.4502
 CEH  N3    N  NH1    0  -0.614  23.8219  -10.8512  43.6036
 CEH  C24   C  C      0   0.548  22.5995   -8.8565  45.8383
 CEH  O7    O  O      0  -0.495  23.2317   -9.5035  46.6628
 CEH  C20   C  CH2    0  -0.590  22.6162   -7.3457  45.7823
 CEH  C25   C  CH3    0  -0.685  25.2943  -15.0848  39.8078
 CEH  C27   C  CH1    0  -0.216  24.9493  -11.4121  42.9014
 CEH  C28   C  CH3    0  -0.666  26.0389  -10.3605  42.7319
 CEH  C29   C  C      0   0.559  24.5151  -11.9127  41.5223
 CEH  O8    O  O      0  -0.500  23.7671  -11.2398  40.8265
 CEH  N6    N  NH1    0  -0.619  25.0193  -13.0955  41.1579
 CEH  C30   C  CH1    0  -0.194  24.9150  -13.6087  39.8094
 CEH  C31   C  C      0   0.412  25.7812  -12.8210  38.7873
 CEH  O9    O  O      0  -0.593  26.6111  -12.0094  39.2312
 CEH  O10   O  OC    -1  -0.611  25.5613  -13.1106  37.5945
 CEH  C21   C  CH2    0  -0.405  22.9292   -6.6922  47.1206
 CEH  C22   C  CH1    0  -0.195  22.8144   -5.1661  47.0774
 CEH  C23   C  C      0   0.421  23.9635   -4.4219  46.3287
 CEH  N5    N  NH1    0  -0.628  22.5955   -4.6065  48.3993
 CEH  C26   C  C      0   0.516  23.5439   -4.5154  49.3399
 CEH  O5    O  OC    -1  -0.587  24.7130   -5.1126  45.6132
 CEH  O6    O  O      0  -0.607  23.9925   -3.1875  46.4751
 CEH  O13   O  OC    -1  -0.581  14.9776   -9.2612  38.5746
 CEH  C32   C  CH3    0  -0.772  23.1253   -3.8328  50.6223
 CEH  O12   O  O      0  -0.512  24.6795   -4.9544  49.1964
 CEH  H11   H  HCH2   0   0.267  16.2226  -11.3320  43.4129
 CEH  H12A  H  HCH2   0   0.275  17.5135  -12.4795  43.7111
 CEH  HN1   H  HNH1   0   0.371  17.8919   -9.1031  40.2789
 CEH  H4    H  HCH1   0   0.258  15.5918  -10.5226  40.9316
 CEH  H51   H  HCH2   0   0.240  19.3321   -9.6349  44.7508
 CEH  H52   H  HCH2   0   0.226  18.7734  -11.2518  45.0808
 CEH  HN2   H  HNH1   0   0.388  18.5697  -10.5208  38.4166
 CEH  H7    H  HCH1   0   0.264  15.9023  -11.6513  38.8203
 CEH  H101  H  HCH2   0   0.279  19.7655  -13.1225  36.8947
 CEH  H102  H  HCH2   0   0.270  20.2688  -11.7499  37.8705
 CEH  H12   H  HCR6   0   0.244  20.5434  -12.1978  40.4494
 CEH  H13   H  HCR6   0   0.252  21.5985  -13.7432  42.0492
 CEH  H14   H  HCR6   0   0.250  22.0721  -16.0812  41.3941
 CEH  H15   H  HCR6   0   0.250  21.5071  -16.8525  39.1106
 CEH  H16   H  HCR6   0   0.246  20.4581  -15.3038  37.5071
 CEH  H171  H  HCH2   0   0.248  20.4505  -12.2874  43.7716
 CEH  H172  H  HCH2   0   0.243  20.7963  -10.8336  42.8626
 CEH  H18   H  HCH1   0   0.261  21.4941  -11.2901  45.7952
 CEH  HN4   H  HNH1   0   0.435  21.2896   -8.8865  44.2459
 CEH  HN3   H  HNH1   0   0.399  23.5941   -9.8828  43.4373
 CEH  H201  H  HCH2   0   0.275  23.3648   -7.0470  45.0454
 CEH  H202  H  HCH2   0   0.238  21.6566   -6.9856  45.3985
 CEH  H253  H  HCH3   0   0.231  24.6672  -15.6527  40.4963
 CEH  H27   H  HCH1   0   0.264  25.3422  -12.2372  43.4983
 CEH  H281  H  HCH3   0   0.244  26.8865  -10.7750  42.1874
 CEH  H282  H  HCH3   0   0.236  25.6697   -9.4986  42.1742
 CEH  H283  H  HCH3   0   0.248  26.3913  -10.0170  43.7039
 CEH  HN6   H  HNH1   0   0.388  25.6952  -13.5279  41.7687
 CEH  H30   H  HCH1   0   0.236  23.8693  -13.5280  39.5005
 CEH  H211  H  HCH2   0   0.216  22.2183   -7.0610  47.8653
 CEH  H212  H  HCH2   0   0.223  23.9219   -6.9833  47.4625
 CEH  H22   H  HCH1   0   0.239  21.8985   -4.9229  46.5259
 CEH  HN5   H  HNH1   0   0.390  21.6955   -4.2016  48.5920
 CEH  H321  H  HCH3   0   0.258  23.7499   -2.9537  50.7830
 CEH  H322  H  HCH3   0   0.243  22.0832   -3.5183  50.6353
 CEH  H323  H  HCH3   0   0.257  23.2924   -4.5051  51.4637
 CEH  H251  H  HCH3   0   0.235  25.1648  -15.5039  38.8125
 CEH  O3    O  O      0  -0.585  17.0828   -8.8406  37.9413
 CEH  H252  H  HCH3   0   0.222  26.3371  -15.2283  40.1011

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
 CEH  S1   C1    single    1.819  0.020  1.819
 CEH  S1   C4    single    1.828  0.020  1.828
 CEH  C1   C2    single    1.500  0.020  1.500
 CEH  C1   H11   single    0.970  0.020  1.090
 CEH  C1   H12A  single    0.970  0.020  1.090
 CEH  C2   C3    double    1.352  0.020  1.352
 CEH  C2   C5    single    1.507  0.020  1.507
 CEH  C3   N1    single    1.378  0.020  1.378
 CEH  C3   C6    single    1.537  0.020  1.537
 CEH  N1   C4    single    1.434  0.020  1.434
 CEH  N1   HN1   single    0.890  0.020  1.040
 CEH  C4   C7    single    1.539  0.020  1.539
 CEH  C4   H4    single    0.970  0.020  1.090
 CEH  C5   C17   single    1.537  0.020  1.537
 CEH  C5   H51   single    0.970  0.020  1.090
 CEH  C5   H52   single    0.970  0.020  1.090
 CEH  C6   O1    deloc     1.245  0.020  1.245
 CEH  C6   O2    deloc     1.249  0.020  1.249
 CEH  O3   C8    deloc     1.246  0.020  1.246
 CEH  N2   C7    single    1.440  0.020  1.440
 CEH  N2   C9    single    1.340  0.020  1.340
 CEH  N2   HN2   single    0.860  0.020  1.020
 CEH  C7   C8    single    1.556  0.020  1.556
 CEH  C7   H7    single    0.970  0.020  1.090
 CEH  C8   O13   deloc     1.241  0.020  1.241
 CEH  C9   C10   single    1.522  0.020  1.522
 CEH  C9   O11   double    1.223  0.020  1.223
 CEH  C10  C11   single    1.506  0.020  1.506
 CEH  C10  H101  single    0.970  0.020  1.090
 CEH  C10  H102  single    0.970  0.020  1.090
 CEH  C11  C12   aromatic  1.394  0.020  1.394
 CEH  C11  C16   aromatic  1.391  0.020  1.391
 CEH  C12  C13   aromatic  1.387  0.020  1.387
 CEH  C12  H12   single    0.930  0.020  1.080
 CEH  C13  C14   aromatic  1.389  0.020  1.389
 CEH  C13  H13   single    0.930  0.020  1.080
 CEH  C14  C15   aromatic  1.387  0.020  1.387
 CEH  C14  H14   single    0.930  0.020  1.080
 CEH  C15  C16   aromatic  1.390  0.020  1.390
 CEH  C15  H15   single    0.930  0.020  1.080
 CEH  C16  H16   single    0.930  0.020  1.080
 CEH  C17  C18   single    1.531  0.020  1.531
 CEH  C17  H171  single    0.970  0.020  1.090
 CEH  C17  H172  single    0.970  0.020  1.090
 CEH  C18  C19   single    1.527  0.020  1.527
 CEH  C18  N4    single    1.441  0.020  1.441
 CEH  C18  H18   single    0.970  0.020  1.090
 CEH  C19  O4    double    1.224  0.020  1.224
 CEH  C19  N3    single    1.340  0.020  1.340
 CEH  N4   C24   single    1.348  0.020  1.348
 CEH  N4   HN4   single    0.860  0.020  1.020
 CEH  N3   C27   single    1.442  0.020  1.442
 CEH  N3   HN3   single    0.860  0.020  1.020
 CEH  C24  O7    double    1.224  0.020  1.224
 CEH  C24  C20   single    1.512  0.020  1.512
 CEH  C20  C21   single    1.522  0.020  1.522
 CEH  C20  H201  single    0.970  0.020  1.090
 CEH  C20  H202  single    0.970  0.020  1.090
 CEH  C25  C30   single    1.524  0.020  1.524
 CEH  C25  H251  single    0.970  0.020  1.090
 CEH  C25  H252  single    0.970  0.020  1.090
 CEH  C25  H253  single    0.970  0.020  1.090
 CEH  C27  C28   single    1.524  0.020  1.524
 CEH  C27  C29   single    1.530  0.020  1.530
 CEH  C27  H27   single    0.970  0.020  1.090
 CEH  C28  H281  single    0.970  0.020  1.090
 CEH  C28  H282  single    0.970  0.020  1.090
 CEH  C28  H283  single    0.970  0.020  1.090
 CEH  C29  O8    double    1.223  0.020  1.223
 CEH  C29  N6    single    1.336  0.020  1.336
 CEH  N6   C30   single    1.447  0.020  1.447
 CEH  N6   HN6   single    0.860  0.020  1.020
 CEH  C30  C31   single    1.554  0.020  1.554
 CEH  C30  H30   single    0.970  0.020  1.090
 CEH  C31  O9    deloc     1.243  0.020  1.243
 CEH  C31  O10   deloc     1.247  0.020  1.247
 CEH  C21  C22   single    1.531  0.020  1.531
 CEH  C21  H211  single    0.970  0.020  1.090
 CEH  C21  H212  single    0.970  0.020  1.090
 CEH  C22  C23   single    1.560  0.020  1.560
 CEH  C22  N5    single    1.452  0.020  1.452
 CEH  C22  H22   single    0.970  0.020  1.090
 CEH  C23  O5    deloc     1.245  0.020  1.245
 CEH  C23  O6    deloc     1.243  0.020  1.243
 CEH  N5   C26   single    1.339  0.020  1.339
 CEH  N5   HN5   single    0.860  0.020  1.020
 CEH  C26  C32   single    1.512  0.020  1.512
 CEH  C26  O12   double    1.226  0.020  1.226
 CEH  C32  H321  single    0.970  0.020  1.090
 CEH  C32  H322  single    0.970  0.020  1.090
 CEH  C32  H323  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
 CEH  C4    S1   C1     94.85  3.000
 CEH  H12A  C1   H11   106.64  3.000
 CEH  H12A  C1   C2    110.59  3.000
 CEH  H11   C1   C2    112.70  3.000
 CEH  H12A  C1   S1    105.92  3.000
 CEH  H11   C1   S1    108.55  3.000
 CEH  C2    C1   S1    112.07  3.000
 CEH  C5    C2   C3    124.27  3.000
 CEH  C5    C2   C1    115.67  3.000
 CEH  C3    C2   C1    119.59  3.000
 CEH  C6    C3   N1    110.53  3.000
 CEH  C6    C3   C2    125.76  3.000
 CEH  N1    C3   C2    123.70  3.000
 CEH  HN1   N1   C4    116.74  3.000
 CEH  HN1   N1   C3    110.59  3.000
 CEH  C4    N1   C3    126.85  3.000
 CEH  H4    C4   C7    107.86  3.000
 CEH  H4    C4   N1    110.99  3.000
 CEH  C7    C4   N1    110.21  3.000
 CEH  H4    C4   S1    105.97  3.000
 CEH  C7    C4   S1    109.62  3.000
 CEH  N1    C4   S1    112.04  3.000
 CEH  H52   C5   H51   106.08  3.000
 CEH  H52   C5   C17   108.50  3.000
 CEH  H51   C5   C17   110.66  3.000
 CEH  H52   C5   C2    109.23  3.000
 CEH  H51   C5   C2    110.89  3.000
 CEH  C17   C5   C2    111.32  3.000
 CEH  O2    C6   O1    125.81  3.000
 CEH  O2    C6   C3    119.02  3.000
 CEH  O1    C6   C3    115.16  3.000
 CEH  HN2   N2   C9    119.13  3.000
 CEH  HN2   N2   C7    115.80  3.000
 CEH  C9    N2   C7    124.84  3.000
 CEH  H7    C7   C8    108.88  3.000
 CEH  H7    C7   N2    109.06  3.000
 CEH  C8    C7   N2    111.07  3.000
 CEH  H7    C7   C4    108.09  3.000
 CEH  C8    C7   C4    108.42  3.000
 CEH  N2    C7   C4    111.25  3.000
 CEH  O13   C8   C7    115.35  3.000
 CEH  O13   C8   O3    128.33  3.000
 CEH  C7    C8   O3    116.29  3.000
 CEH  O11   C9   C10   120.91  3.000
 CEH  O11   C9   N2    123.95  3.000
 CEH  C10   C9   N2    115.12  3.000
 CEH  H102  C10  H101  107.19  3.000
 CEH  H102  C10  C11   110.31  3.000
 CEH  H101  C10  C11   110.02  3.000
 CEH  H102  C10  C9    111.58  3.000
 CEH  H101  C10  C9    108.17  3.000
 CEH  C11   C10  C9    109.51  3.000
 CEH  C16   C11  C12   118.70  3.000
 CEH  C16   C11  C10   120.97  3.000
 CEH  C12   C11  C10   120.30  3.000
 CEH  H12   C12  C13   119.55  3.000
 CEH  H12   C12  C11   119.77  3.000
 CEH  C13   C12  C11   120.68  3.000
 CEH  H13   C13  C14   119.93  3.000
 CEH  H13   C13  C12   119.90  3.000
 CEH  C14   C13  C12   120.17  3.000
 CEH  H14   C14  C15   120.23  3.000
 CEH  H14   C14  C13   120.19  3.000
 CEH  C15   C14  C13   119.58  3.000
 CEH  H15   C15  C16   119.80  3.000
 CEH  H15   C15  C14   120.11  3.000
 CEH  C16   C15  C14   120.09  3.000
 CEH  H16   C16  C15   119.66  3.000
 CEH  H16   C16  C11   119.56  3.000
 CEH  C15   C16  C11   120.77  3.000
 CEH  H172  C17  H171  106.44  3.000
 CEH  H172  C17  C18   108.31  3.000
 CEH  H171  C17  C18   108.89  3.000
 CEH  H172  C17  C5    109.57  3.000
 CEH  H171  C17  C5    109.29  3.000
 CEH  C18   C17  C5    114.06  3.000
 CEH  H18   C18  N4    110.26  3.000
 CEH  H18   C18  C19   106.59  3.000
 CEH  N4    C18  C19   113.56  3.000
 CEH  H18   C18  C17   109.52  3.000
 CEH  N4    C18  C17   108.99  3.000
 CEH  C19   C18  C17   107.83  3.000
 CEH  N3    C19  O4    123.40  3.000
 CEH  N3    C19  C18   116.08  3.000
 CEH  O4    C19  C18   120.46  3.000
 CEH  HN4   N4   C24   120.42  3.000
 CEH  HN4   N4   C18   116.93  3.000
 CEH  C24   N4   C18   122.20  3.000
 CEH  HN3   N3   C27   118.02  3.000
 CEH  HN3   N3   C19   118.24  3.000
 CEH  C27   N3   C19   122.80  3.000
 CEH  C20   C24  O7    123.19  3.000
 CEH  C20   C24  N4    114.73  3.000
 CEH  O7    C24  N4    122.05  3.000
 CEH  H202  C20  H201  105.93  3.000
 CEH  H202  C20  C21   110.33  3.000
 CEH  H201  C20  C21   109.57  3.000
 CEH  H202  C20  C24   109.40  3.000
 CEH  H201  C20  C24   107.81  3.000
 CEH  C21   C20  C24   113.51  3.000
 CEH  H253  C25  H252  108.11  3.000
 CEH  H253  C25  H251  107.96  3.000
 CEH  H252  C25  H251  107.98  3.000
 CEH  H253  C25  C30   111.13  3.000
 CEH  H252  C25  C30   111.37  3.000
 CEH  H251  C25  C30   110.15  3.000
 CEH  H27   C27  C29   110.35  3.000
 CEH  H27   C27  C28   108.97  3.000
 CEH  C29   C27  C28   109.18  3.000
 CEH  H27   C27  N3    108.01  3.000
 CEH  C29   C27  N3    110.14  3.000
 CEH  C28   C27  N3    110.17  3.000
 CEH  H283  C28  H282  108.45  3.000
 CEH  H283  C28  H281  108.32  3.000
 CEH  H282  C28  H281  107.97  3.000
 CEH  H283  C28  C27   110.47  3.000
 CEH  H282  C28  C27   111.10  3.000
 CEH  H281  C28  C27   110.44  3.000
 CEH  N6    C29  O8    124.23  3.000
 CEH  N6    C29  C27   115.36  3.000
 CEH  O8    C29  C27   120.41  3.000
 CEH  HN6   N6   C30   117.44  3.000
 CEH  HN6   N6   C29   117.86  3.000
 CEH  C30   N6   C29   122.75  3.000
 CEH  H30   C30  C31   108.05  3.000
 CEH  H30   C30  N6    107.83  3.000
 CEH  C31   C30  N6    113.14  3.000
 CEH  H30   C30  C25   108.02  3.000
 CEH  C31   C30  C25   110.58  3.000
 CEH  N6    C30  C25   109.06  3.000
 CEH  O10   C31  O9    127.67  3.000
 CEH  O10   C31  C30   114.40  3.000
 CEH  O9    C31  C30   117.92  3.000
 CEH  H212  C21  H211  106.77  3.000
 CEH  H212  C21  C22   110.09  3.000
 CEH  H211  C21  C22   107.86  3.000
 CEH  H212  C21  C20   110.40  3.000
 CEH  H211  C21  C20   108.68  3.000
 CEH  C22   C21  C20   112.82  3.000
 CEH  H22   C22  N5    104.28  3.000
 CEH  H22   C22  C23   105.55  3.000
 CEH  N5    C22  C23   111.35  3.000
 CEH  H22   C22  C21   107.33  3.000
 CEH  N5    C22  C21   111.70  3.000
 CEH  C23   C22  C21   115.70  3.000
 CEH  O6    C23  O5    127.18  3.000
 CEH  O6    C23  C22   115.73  3.000
 CEH  O5    C23  C22   117.02  3.000
 CEH  HN5   N5   C26   118.17  3.000
 CEH  HN5   N5   C22   117.68  3.000
 CEH  C26   N5   C22   123.99  3.000
 CEH  O12   C26  C32   121.16  3.000
 CEH  O12   C26  N5    123.34  3.000
 CEH  C32   C26  N5    115.50  3.000
 CEH  H323  C32  H322  108.40  3.000
 CEH  H323  C32  H321  107.21  3.000
 CEH  H322  C32  H321  108.29  3.000
 CEH  H323  C32  C26   109.51  3.000
 CEH  H322  C32  C26   113.93  3.000
 CEH  H321  C32  C26   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
 CEH  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 CEH  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 CEH  CONST_03  C15   C16  C11  C12     0.00   0.0  0
 CEH  CONST_04  C15   C14  C13  C12     0.00   0.0  0
 CEH  CONST_05  C16   C11  C12  C13     0.00   0.0  0
 CEH  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 CEH  CONST_07  C13   C12  C11  C10   180.00   0.0  0
 CEH  CONST_08  C15   C16  C11  C10   180.00   0.0  0
 CEH  CONST_09  H13   C13  C12  C11   180.00   0.0  0
 CEH  CONST_10  H15   C15  C16  C11   180.00   0.0  0
 CEH  CONST_11  H16   C16  C11  C12   180.00   0.0  0
 CEH  CONST_12  H14   C14  C13  C12   180.00   0.0  0
 CEH  CONST_13  H12   C12  C13  C14   180.00   0.0  0
 CEH  CONST_14  C10   C9   N2   C7    180.00   0.0  0
 CEH  CONST_15  O11   C9   N2   C7      0.00   0.0  0
 CEH  CONST_16  C27   N3   C19  C18   180.00   0.0  0
 CEH  CONST_17  O7    C24  N4   C18     0.00   0.0  0
 CEH  CONST_18  C20   C24  N4   C18   180.00   0.0  0
 CEH  CONST_19  C27   N3   C19  O4      0.00   0.0  0
 CEH  CONST_20  C30   N6   C29  C27   180.00   0.0  0
 CEH  CONST_21  C30   N6   C29  O8      0.00   0.0  0
 CEH  CONST_22  C32   C26  N5   C22   180.00   0.0  0
 CEH  CONST_23  O12   C26  N5   C22     0.00   0.0  0
 CEH  CONST_24  HN2   N2   C9   C10     0.00   0.0  0
 CEH  CONST_25  HN3   N3   C19  C18     0.00   0.0  0
 CEH  CONST_26  HN4   N4   C24  O7    180.00   0.0  0
 CEH  CONST_27  HN6   N6   C29  C27     0.00   0.0  0
 CEH  CONST_28  HN5   N5   C26  C32     0.00   0.0  0
 CEH  Var_01    C3    C2   C1   S1     38.60  30.0  1
 CEH  Var_02    N1    C3   C2   C1      2.16  30.0  1
 CEH  Var_03    C4    N1   C3   C2    -12.83  30.0  1
 CEH  Var_04    C17   C5   C2   C1     99.43  30.0  3
 CEH  Var_05    O1    C6   C3   C2    167.14  30.0  2
 CEH  Var_06    C12   C11  C10  C9    -73.93  30.0  2
 CEH  Var_07    C18   C17  C5   C2    160.12  30.0  3
 CEH  Var_08    C11   C10  C9   N2    119.68  30.0  3
 CEH  Var_09    C21   C20  C24  N4    155.89  30.0  3
 CEH  Var_10    C22   C21  C20  C24  -174.66  30.0  3
 CEH  Var_11    H321  C32  C26  N5   -119.69  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
 CEH  chir_01  C4   S1   N1   C7   negativ
 CEH  chir_02  C7   N2   C4   C8   negativ
 CEH  chir_03  C18  C17  C19  N4   negativ
 CEH  chir_04  C27  N3   C28  C29  positiv
 CEH  chir_05  C30  N6   C25  C31  positiv
 CEH  chir_06  C22  C21  C23  N5   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
 CEH  plan-1   C3   0.020
 CEH  plan-1   N1   0.020
 CEH  plan-1   C4   0.020
 CEH  plan-1   HN1  0.020
 CEH  plan-2   C3   0.020
 CEH  plan-2   C6   0.020
 CEH  plan-2   O1   0.020
 CEH  plan-2   O2   0.020
 CEH  plan-3   C7   0.020
 CEH  plan-3   C8   0.020
 CEH  plan-3   O13  0.020
 CEH  plan-3   O3   0.020
 CEH  plan-4   C30  0.020
 CEH  plan-4   C31  0.020
 CEH  plan-4   O9   0.020
 CEH  plan-4   O10  0.020
 CEH  plan-5   C22  0.020
 CEH  plan-5   C23  0.020
 CEH  plan-5   O5   0.020
 CEH  plan-5   O6   0.020
 CEH  plan-6   C10  0.020
 CEH  plan-6   C11  0.020
 CEH  plan-6   C12  0.020
 CEH  plan-6   C13  0.020
 CEH  plan-6   C14  0.020
 CEH  plan-6   C15  0.020
 CEH  plan-6   C16  0.020
 CEH  plan-6   H12  0.020
 CEH  plan-6   H13  0.020
 CEH  plan-6   H14  0.020
 CEH  plan-6   H15  0.020
 CEH  plan-6   H16  0.020
 CEH  plan-7   C18  0.020
 CEH  plan-7   C19  0.020
 CEH  plan-7   O4   0.020
 CEH  plan-7   N3   0.020
 CEH  plan-7   C27  0.020
 CEH  plan-7   HN3  0.020
 CEH  plan-8   C18  0.020
 CEH  plan-8   N4   0.020
 CEH  plan-8   C24  0.020
 CEH  plan-8   O7   0.020
 CEH  plan-8   C20  0.020
 CEH  plan-8   HN4  0.020
 CEH  plan-9   C27  0.020
 CEH  plan-9   C29  0.020
 CEH  plan-9   O8   0.020
 CEH  plan-9   N6   0.020
 CEH  plan-9   C30  0.020
 CEH  plan-9   HN6  0.020
 CEH  plan-10  C22  0.020
 CEH  plan-10  N5   0.020
 CEH  plan-10  C26  0.020
 CEH  plan-10  C32  0.020
 CEH  plan-10  O12  0.020
 CEH  plan-10  HN5  0.020
 CEH  plan-11  N2   0.020
 CEH  plan-11  C7   0.020
 CEH  plan-11  C9   0.020
 CEH  plan-11  C10  0.020
 CEH  plan-11  O11  0.020
 CEH  plan-11  HN2  0.020

