# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 08:23:45 2022
#   Inital geometry file: a 224 line input string
#   Ligand name: methyl 2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1O[C@@H]2CO[C@@](C)(O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H]5CO[C@@](C)(O[C@H]5[C@H](O)[C@@H]4NC(C)=O)C(O)=O)[C@H](O)[C@H]3NC(C)=O)[C@@H]1NC(C)=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
 D4I  D4I  "methyl 2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside"  ligand  99  54  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D4I
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
 D4I  C4   C  CH1    0   0.009  -10.1555  -13.5327  15.0274
 D4I  C5   C  CH1    0   0.007   -9.0374  -13.5192  13.9881
 D4I  C6   C  CH2    0  -0.222   -8.8499  -12.0872  13.5249
 D4I  C8   C  CH3    0  -0.777   -8.2227  -14.7183  19.5753
 D4I  N2   N  NH1    0  -0.617   -8.5956  -14.9476  17.2057
 D4I  C3   C  CH1    0   0.045  -10.3907  -14.9558  15.4942
 D4I  CBT  C  CH3    0  -0.781    0.5481  -17.3672  10.3303
 D4I  CBS  C  C      0   0.526    0.2025  -17.5928  11.7811
 D4I  OBU  O  O      0  -0.497    0.2378  -16.6924  12.6086
 D4I  NBR  N  NH1    0  -0.606   -0.1782  -18.8511  12.0774
 D4I  CBL  C  CH1    0  -0.221   -0.5986  -19.2693  13.3870
 D4I  CBK  C  CH1    0   0.335    0.2824  -20.4219  13.9073
 D4I  OBV  O  O2     0  -0.473    1.6345  -20.1754  13.7765
 D4I  CCB  C  CH3    0  -0.420    2.1519  -19.2443  14.7016
 D4I  OBJ  O  O2     0  -0.490    0.0648  -21.5828  13.1569
 D4I  CBI  C  CH1    0   0.003   -1.2655  -22.0240  13.2840
 D4I  CBP  C  CH2    0  -0.222   -1.4713  -23.3380  12.5540
 D4I  OBQ  O  O2     0  -0.490   -2.8295  -23.6985  12.6643
 D4I  CBW  C  CT     0   0.379   -3.7338  -22.7399  12.1674
 D4I  CBY  C  CH3    0  -0.700   -5.1245  -23.2167  12.5459
 D4I  CBX  C  C      0   0.359   -3.6594  -22.6002  10.6051
 D4I  OCA  O  O      0  -0.586   -3.9991  -21.4988  10.1400
 D4I  OBZ  O  OC    -1  -0.586   -3.3453  -23.6309   9.9861
 D4I  OBO  O  O2     0  -0.499   -3.5424  -21.5064  12.8249
 D4I  CBN  C  CH1    0   0.006   -2.2373  -21.0105  12.6883
 D4I  CBM  C  CH1    0   0.028   -2.0800  -19.6936  13.4176
 D4I  OBD  O  O2     0  -0.494   -2.8912  -18.7139  12.8047
 D4I  CAW  C  CH1    0   0.334   -3.5275  -17.8361  13.6538
 D4I  CAX  C  CH1    0  -0.168   -4.0720  -16.6700  12.8250
 D4I  CAY  C  CH1    0   0.043   -4.9593  -15.7720  13.6928
 D4I  OBA  O  OH1    0  -0.666   -5.5200  -14.8061  12.8464
 D4I  NBE  N  NH1    0  -0.624   -3.0052  -15.9145  12.2266
 D4I  CBF  C  C      0   0.513   -2.9630  -15.5710  10.9230
 D4I  OBH  O  O      0  -0.491   -3.7686  -15.9729  10.0969
 D4I  CBG  C  CH3    0  -0.789   -1.8592  -14.6103  10.5553
 D4I  OAV  O  O2     0  -0.493   -4.5823  -18.5250  14.2727
 D4I  CAU  C  CH1    0  -0.018   -5.3173  -17.7391  15.1865
 D4I  CBB  C  CH2    0  -0.180   -6.2685  -18.6347  15.9507
 D4I  OBC  O  OH1    0  -0.667   -7.2608  -19.1251  15.0824
 D4I  CAZ  C  CH1    0   0.009   -6.0089  -16.6277  14.3979
 D4I  O1   O  O2     0  -0.505   -6.7769  -15.8615  15.3072
 D4I  C1   C  CH1    0   0.302   -7.9954  -15.3945  14.8743
 D4I  O5   O  O2     0  -0.509   -7.8409  -14.0305  14.5311
 D4I  O6   O  O2     0  -0.490  -10.0889  -11.6077  13.0546
 D4I  CAO  C  CT     0   0.378  -11.1346  -11.6670  13.9954
 D4I  CAQ  C  CH3    0  -0.699  -12.4040  -11.2855  13.2551
 D4I  CAP  C  C      0   0.357  -10.9300  -10.6668  15.1870
 D4I  OAS  O  O      0  -0.584  -10.2713   -9.6446  14.9327
 D4I  OAR  O  OC    -1  -0.588  -11.5156  -10.9579  16.2440
 D4I  O4   O  O2     0  -0.500  -11.3116  -12.9953  14.4402
 D4I  O3   O  OH1    0  -0.652  -11.3599  -14.9617  16.5035
 D4I  C2   C  CH1    0  -0.207   -9.0442  -15.5434  15.9754
 D4I  O7   O  O      0  -0.497   -9.1186  -16.6862  18.5563
 D4I  H1   H  HCH1   0   0.221   -9.8430  -12.9242  15.8904
 D4I  H2   H  HCH1   0   0.229   -9.3504  -14.1302  13.1265
 D4I  H3   H  HCH2   0   0.247   -8.1436  -12.0301  12.6942
 D4I  H4   H  HCH2   0   0.213   -8.4578  -11.4752  14.3467
 D4I  H5   H  HCH3   0   0.262   -7.5299  -15.2970  20.1847
 D4I  H6   H  HCH3   0   0.248   -7.7372  -13.7885  19.2842
 D4I  H7   H  HCH3   0   0.267   -9.0800  -14.4723  20.2030
 D4I  H8   H  HNH1   0   0.401   -8.2205  -14.0130  17.1762
 D4I  H9   H  HCH1   0   0.220  -10.7136  -15.5535  14.6274
 D4I  H10  H  HCH3   0   0.259    1.2361  -16.5310  10.2339
 D4I  H11  H  HCH3   0   0.257    0.9866  -18.2468   9.8605
 D4I  H12  H  HCH3   0   0.272   -0.3604  -17.1191   9.7782
 D4I  H13  H  HNH1   0   0.403   -0.1312  -19.5400  11.3430
 D4I  H16  H  HCH3   0   0.244    3.2346  -19.2490  14.5917
 D4I  H17  H  HCH3   0   0.218    1.7935  -18.2269  14.5203
 D4I  H18  H  HCH3   0   0.216    1.9056  -19.5173  15.7333
 D4I  H19  H  HCH1   0   0.226   -1.5161  -22.1688  14.3473
 D4I  H20  H  HCH2   0   0.247   -0.8857  -24.1398  13.0077
 D4I  H21  H  HCH2   0   0.212   -1.1534  -23.2382  11.5081
 D4I  H22  H  HCH3   0   0.235   -5.2198  -23.3221  13.6280
 D4I  H23  H  HCH3   0   0.234   -5.8750  -22.5062  12.2013
 D4I  H24  H  HCH3   0   0.234   -5.3351  -24.1808  12.0847
 D4I  H26  H  HCH1   0   0.224   -1.9893  -20.8655  11.6255
 D4I  H27  H  HCH1   0   0.250   -2.3679  -19.8431  14.4664
 D4I  H28  H  HCH1   0   0.194   -2.8404  -17.4480  14.4299
 D4I  H29  H  HCH1   0   0.272   -4.6817  -17.0876  12.0196
 D4I  H30  H  HCH1   0   0.210   -4.3278  -15.3045  14.4670
 D4I  H31  H  HOH1   0   0.453   -6.0436  -14.1896  13.3734
 D4I  H32  H  HNH1   0   0.398   -2.3002  -15.5366  12.8415
 D4I  H33  H  HCH3   0   0.257   -1.4813  -14.8399   9.5611
 D4I  H34  H  HCH3   0   0.271   -2.2694  -13.5990  10.5254
 D4I  H35  H  HCH3   0   0.249   -1.0289  -14.6151  11.2582
 D4I  H36  H  HCH1   0   0.234   -4.6405  -17.2845  15.9287
 D4I  H37  H  HCH2   0   0.219   -5.6814  -19.4450  16.4030
 D4I  H38  H  HCH2   0   0.213   -6.6942  -18.0539  16.7758
 D4I  H39  H  HOH1   0   0.458   -7.9040  -19.6135  15.6038
 D4I  H40  H  HCH1   0   0.244   -6.6599  -17.0815  13.6399
 D4I  H41  H  HCH1   0   0.222   -8.3458  -15.9517  13.9895
 D4I  H42  H  HCH3   0   0.234  -13.2614  -11.3280  13.9256
 D4I  H43  H  HCH3   0   0.234  -12.3277  -10.2694  12.8696
 D4I  H44  H  HCH3   0   0.235  -12.5852  -11.9609  12.4174
 D4I  H46  H  HOH1   0   0.453  -11.5748  -15.8752  16.7192
 D4I  H47  H  HCH1   0   0.283   -9.1777  -16.6134  16.1512
 D4I  C7   C  C      0   0.523   -8.6875  -15.5519  18.4065
 D4I  H14  H  HCH1   0   0.287   -0.4833  -18.4144  14.0558
 D4I  H15  H  HCH1   0   0.197    0.0147  -20.6013  14.9675

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
 D4I  CBG  CBF  single  1.509  0.020  1.509
 D4I  OBH  CBF  double  1.222  0.020  1.222
 D4I  CBF  NBE  single  1.349  0.020  1.349
 D4I  OCA  CBX  deloc   1.243  0.020  1.243
 D4I  OBZ  CBX  deloc   1.243  0.020  1.243
 D4I  CBT  CBS  single  1.508  0.020  1.508
 D4I  CBX  CBW  single  1.570  0.020  1.570
 D4I  NBE  CAX  single  1.438  0.020  1.438
 D4I  CBS  NBR  single  1.348  0.020  1.348
 D4I  CBS  OBU  double  1.223  0.020  1.223
 D4I  OBA  CAY  single  1.401  0.020  1.401
 D4I  CAX  CAY  single  1.532  0.020  1.532
 D4I  CAX  CAW  single  1.531  0.020  1.531
 D4I  NBR  CBL  single  1.438  0.020  1.438
 D4I  OBD  CAW  single  1.377  0.020  1.377
 D4I  OBD  CBM  single  1.412  0.020  1.412
 D4I  CBW  CBY  single  1.518  0.020  1.518
 D4I  CBW  OBO  single  1.411  0.020  1.411
 D4I  CBW  OBQ  single  1.408  0.020  1.408
 D4I  CBN  OBO  single  1.403  0.020  1.403
 D4I  CBN  CBM  single  1.514  0.020  1.514
 D4I  CBN  CBI  single  1.525  0.020  1.525
 D4I  CAY  CAZ  single  1.527  0.020  1.527
 D4I  CAW  OAV  single  1.404  0.020  1.404
 D4I  OBQ  CBP  single  1.410  0.020  1.410
 D4I  CBP  CBI  single  1.517  0.020  1.517
 D4I  CBM  CBL  single  1.541  0.020  1.541
 D4I  CBL  CBK  single  1.541  0.020  1.541
 D4I  CBI  OBJ  single  1.407  0.020  1.407
 D4I  OBJ  CBK  single  1.399  0.020  1.399
 D4I  OAV  CAU  single  1.412  0.020  1.412
 D4I  CAZ  CAU  single  1.528  0.020  1.528
 D4I  CAZ  O1   single  1.415  0.020  1.415
 D4I  O6   C6   single  1.409  0.020  1.409
 D4I  O6   CAO  single  1.408  0.020  1.408
 D4I  CAQ  CAO  single  1.518  0.020  1.518
 D4I  C5   C6   single  1.517  0.020  1.517
 D4I  C5   O5   single  1.410  0.020  1.410
 D4I  C5   C4   single  1.527  0.020  1.527
 D4I  CBK  OBV  single  1.381  0.020  1.381
 D4I  C1   O5   single  1.415  0.020  1.415
 D4I  C1   O1   single  1.375  0.020  1.375
 D4I  C1   C2   single  1.528  0.020  1.528
 D4I  OBV  CCB  single  1.411  0.020  1.411
 D4I  O4   CAO  single  1.412  0.020  1.412
 D4I  O4   C4   single  1.404  0.020  1.404
 D4I  CAU  CBB  single  1.514  0.020  1.514
 D4I  CAO  CAP  single  1.569  0.020  1.569
 D4I  C3   C4   single  1.516  0.020  1.516
 D4I  C3   C2   single  1.546  0.020  1.546
 D4I  C3   O3   single  1.399  0.020  1.399
 D4I  OBC  CBB  single  1.407  0.020  1.407
 D4I  C2   N2   single  1.439  0.020  1.439
 D4I  CAP  OAS  deloc   1.242  0.020  1.242
 D4I  CAP  OAR  deloc   1.243  0.020  1.243
 D4I  N2   C7   single  1.347  0.020  1.347
 D4I  O7   C7   double  1.223  0.020  1.223
 D4I  C7   C8   single  1.509  0.020  1.509
 D4I  C4   H1   single  0.970  0.020  1.090
 D4I  C5   H2   single  0.970  0.020  1.090
 D4I  C6   H3   single  0.970  0.020  1.090
 D4I  C6   H4   single  0.970  0.020  1.090
 D4I  C8   H5   single  0.970  0.020  1.090
 D4I  C8   H6   single  0.970  0.020  1.090
 D4I  C8   H7   single  0.970  0.020  1.090
 D4I  N2   H8   single  0.860  0.020  1.020
 D4I  C3   H9   single  0.970  0.020  1.090
 D4I  CBT  H10  single  0.970  0.020  1.090
 D4I  CBT  H11  single  0.970  0.020  1.090
 D4I  CBT  H12  single  0.970  0.020  1.090
 D4I  NBR  H13  single  0.860  0.020  1.020
 D4I  CBL  H14  single  0.970  0.020  1.090
 D4I  CBK  H15  single  0.970  0.020  1.090
 D4I  CCB  H16  single  0.970  0.020  1.090
 D4I  CCB  H17  single  0.970  0.020  1.090
 D4I  CCB  H18  single  0.970  0.020  1.090
 D4I  CBI  H19  single  0.970  0.020  1.090
 D4I  CBP  H20  single  0.970  0.020  1.090
 D4I  CBP  H21  single  0.970  0.020  1.090
 D4I  CBY  H22  single  0.970  0.020  1.090
 D4I  CBY  H23  single  0.970  0.020  1.090
 D4I  CBY  H24  single  0.970  0.020  1.090
 D4I  CBN  H26  single  0.970  0.020  1.090
 D4I  CBM  H27  single  0.970  0.020  1.090
 D4I  CAW  H28  single  0.970  0.020  1.090
 D4I  CAX  H29  single  0.970  0.020  1.090
 D4I  CAY  H30  single  0.970  0.020  1.090
 D4I  OBA  H31  single  0.850  0.020  0.980
 D4I  NBE  H32  single  0.860  0.020  1.020
 D4I  CBG  H33  single  0.970  0.020  1.090
 D4I  CBG  H34  single  0.970  0.020  1.090
 D4I  CBG  H35  single  0.970  0.020  1.090
 D4I  CAU  H36  single  0.970  0.020  1.090
 D4I  CBB  H37  single  0.970  0.020  1.090
 D4I  CBB  H38  single  0.970  0.020  1.090
 D4I  OBC  H39  single  0.850  0.020  0.980
 D4I  CAZ  H40  single  0.970  0.020  1.090
 D4I  C1   H41  single  0.970  0.020  1.090
 D4I  CAQ  H42  single  0.970  0.020  1.090
 D4I  CAQ  H43  single  0.970  0.020  1.090
 D4I  CAQ  H44  single  0.970  0.020  1.090
 D4I  O3   H46  single  0.850  0.020  0.980
 D4I  C2   H47  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
 D4I  H1   C4   O4   110.49  3.000
 D4I  H1   C4   C3   108.75  3.000
 D4I  O4   C4   C3   111.12  3.000
 D4I  H1   C4   C5   108.71  3.000
 D4I  C3   C4   C5   109.36  3.000
 D4I  O4   C4   C5   108.36  3.000
 D4I  H2   C5   O5   109.95  3.000
 D4I  H2   C5   C6   108.66  3.000
 D4I  O5   C5   C6   110.80  3.000
 D4I  H2   C5   C4   108.63  3.000
 D4I  O5   C5   C4   110.87  3.000
 D4I  C6   C5   C4   107.86  3.000
 D4I  H4   C6   H3   108.03  3.000
 D4I  H4   C6   O6   111.99  3.000
 D4I  H3   C6   O6   107.28  3.000
 D4I  H4   C6   C5   110.01  3.000
 D4I  H3   C6   C5   111.20  3.000
 D4I  O6   C6   C5   108.33  3.000
 D4I  H7   C8   H6   108.17  3.000
 D4I  H7   C8   H5   107.33  3.000
 D4I  H6   C8   H5   108.65  3.000
 D4I  H7   C8   C7   109.16  3.000
 D4I  H6   C8   C7   113.71  3.000
 D4I  H5   C8   C7   109.62  3.000
 D4I  H8   N2   C2   118.37  3.000
 D4I  H8   N2   C7   117.87  3.000
 D4I  C2   N2   C7   123.72  3.000
 D4I  H9   C3   C2   107.10  3.000
 D4I  H9   C3   O3   111.25  3.000
 D4I  C2   C3   O3   112.16  3.000
 D4I  H9   C3   C4   108.22  3.000
 D4I  O3   C3   C4   109.48  3.000
 D4I  C2   C3   C4   108.51  3.000
 D4I  H12  CBT  H11  107.48  3.000
 D4I  H12  CBT  H10  107.88  3.000
 D4I  H11  CBT  H10  109.15  3.000
 D4I  H12  CBT  CBS  109.26  3.000
 D4I  H11  CBT  CBS  112.72  3.000
 D4I  H10  CBT  CBS  110.20  3.000
 D4I  NBR  CBS  OBU  123.13  3.000
 D4I  OBU  CBS  CBT  122.27  3.000
 D4I  NBR  CBS  CBT  114.58  3.000
 D4I  H13  NBR  CBL  118.59  3.000
 D4I  H13  NBR  CBS  117.69  3.000
 D4I  CBL  NBR  CBS  123.68  3.000
 D4I  H14  CBL  CBM  107.76  3.000
 D4I  H14  CBL  CBK  108.57  3.000
 D4I  CBM  CBL  CBK  109.69  3.000
 D4I  H14  CBL  NBR  107.42  3.000
 D4I  CBK  CBL  NBR  110.97  3.000
 D4I  CBM  CBL  NBR  112.29  3.000
 D4I  H15  CBK  OBJ  109.95  3.000
 D4I  H15  CBK  OBV  110.87  3.000
 D4I  OBJ  CBK  OBV  104.45  3.000
 D4I  H15  CBK  CBL  107.82  3.000
 D4I  OBV  CBK  CBL  113.23  3.000
 D4I  OBJ  CBK  CBL  110.51  3.000
 D4I  CCB  OBV  CBK  114.51  3.000
 D4I  H18  CCB  H17  108.32  3.000
 D4I  H18  CCB  H16  108.53  3.000
 D4I  H17  CCB  H16  108.26  3.000
 D4I  H18  CCB  OBV  111.75  3.000
 D4I  H17  CCB  OBV  112.64  3.000
 D4I  H16  CCB  OBV  107.21  3.000
 D4I  CBI  OBJ  CBK  111.02  3.000
 D4I  H19  CBI  CBN  108.62  3.000
 D4I  H19  CBI  CBP  108.64  3.000
 D4I  CBN  CBI  CBP  107.53  3.000
 D4I  H19  CBI  OBJ  110.08  3.000
 D4I  CBP  CBI  OBJ  110.87  3.000
 D4I  CBN  CBI  OBJ  111.02  3.000
 D4I  H21  CBP  H20  107.91  3.000
 D4I  H21  CBP  OBQ  112.14  3.000
 D4I  H20  CBP  OBQ  107.26  3.000
 D4I  H21  CBP  CBI  109.90  3.000
 D4I  H20  CBP  CBI  111.31  3.000
 D4I  OBQ  CBP  CBI  108.33  3.000
 D4I  CBW  OBQ  CBP  114.65  3.000
 D4I  OBO  CBW  CBX  112.30  3.000
 D4I  OBO  CBW  CBY  106.42  3.000
 D4I  CBX  CBW  CBY  108.63  3.000
 D4I  OBO  CBW  OBQ  110.09  3.000
 D4I  CBY  CBW  OBQ  106.64  3.000
 D4I  CBX  CBW  OBQ  112.40  3.000
 D4I  H24  CBY  H23  108.06  3.000
 D4I  H24  CBY  H22  108.51  3.000
 D4I  H23  CBY  H22  108.45  3.000
 D4I  H24  CBY  CBW  110.46  3.000
 D4I  H23  CBY  CBW  110.33  3.000
 D4I  H22  CBY  CBW  110.95  3.000
 D4I  OBZ  CBX  OCA  128.14  3.000
 D4I  OBZ  CBX  CBW  115.71  3.000
 D4I  OCA  CBX  CBW  115.99  3.000
 D4I  CBN  OBO  CBW  112.95  3.000
 D4I  H26  CBN  CBM  109.09  3.000
 D4I  H26  CBN  OBO  110.50  3.000
 D4I  CBM  CBN  OBO  110.94  3.000
 D4I  H26  CBN  CBI  108.73  3.000
 D4I  CBM  CBN  CBI  108.89  3.000
 D4I  OBO  CBN  CBI  108.66  3.000
 D4I  H27  CBM  OBD  111.01  3.000
 D4I  H27  CBM  CBN  108.34  3.000
 D4I  OBD  CBM  CBN  109.57  3.000
 D4I  H27  CBM  CBL  107.97  3.000
 D4I  CBN  CBM  CBL  109.26  3.000
 D4I  OBD  CBM  CBL  110.65  3.000
 D4I  CAW  OBD  CBM  116.12  3.000
 D4I  H28  CAW  OAV  109.24  3.000
 D4I  H28  CAW  CAX  109.47  3.000
 D4I  OAV  CAW  CAX  110.20  3.000
 D4I  H28  CAW  OBD  111.65  3.000
 D4I  OAV  CAW  OBD  107.83  3.000
 D4I  CAX  CAW  OBD  108.42  3.000
 D4I  H29  CAX  NBE  107.94  3.000
 D4I  H29  CAX  CAY  108.56  3.000
 D4I  NBE  CAX  CAY  110.95  3.000
 D4I  H29  CAX  CAW  107.84  3.000
 D4I  CAY  CAX  CAW  110.24  3.000
 D4I  NBE  CAX  CAW  111.21  3.000
 D4I  H30  CAY  CAZ  107.88  3.000
 D4I  H30  CAY  OBA  111.15  3.000
 D4I  CAZ  CAY  OBA  112.96  3.000
 D4I  H30  CAY  CAX  108.33  3.000
 D4I  CAZ  CAY  CAX  109.34  3.000
 D4I  OBA  CAY  CAX  107.08  3.000
 D4I  H31  OBA  CAY  109.12  3.000
 D4I  H32  NBE  CBF  118.15  3.000
 D4I  H32  NBE  CAX  117.50  3.000
 D4I  CBF  NBE  CAX  124.01  3.000
 D4I  CBG  CBF  OBH  121.80  3.000
 D4I  OBH  CBF  NBE  123.30  3.000
 D4I  CBG  CBF  NBE  114.87  3.000
 D4I  H35  CBG  H34  107.97  3.000
 D4I  H35  CBG  H33  108.92  3.000
 D4I  H34  CBG  H33  107.52  3.000
 D4I  H35  CBG  CBF  113.46  3.000
 D4I  H34  CBG  CBF  108.76  3.000
 D4I  H33  CBG  CBF  110.02  3.000
 D4I  CAU  OAV  CAW  113.80  3.000
 D4I  H36  CAU  CAZ  108.99  3.000
 D4I  H36  CAU  CBB  106.86  3.000
 D4I  CAZ  CAU  CBB  113.98  3.000
 D4I  H36  CAU  OAV  110.22  3.000
 D4I  CBB  CAU  OAV  108.94  3.000
 D4I  CAZ  CAU  OAV  107.84  3.000
 D4I  H38  CBB  H37  106.79  3.000
 D4I  H38  CBB  OBC  112.07  3.000
 D4I  H37  CBB  OBC  111.97  3.000
 D4I  H38  CBB  CAU  108.11  3.000
 D4I  H37  CBB  CAU  107.97  3.000
 D4I  OBC  CBB  CAU  109.76  3.000
 D4I  H39  OBC  CBB  108.32  3.000
 D4I  H40  CAZ  O1   110.23  3.000
 D4I  H40  CAZ  CAU  108.92  3.000
 D4I  O1   CAZ  CAU  107.92  3.000
 D4I  H40  CAZ  CAY  108.70  3.000
 D4I  O1   CAZ  CAY  111.48  3.000
 D4I  CAU  CAZ  CAY  109.56  3.000
 D4I  C1   O1   CAZ  117.54  3.000
 D4I  H41  C1   C2   108.11  3.000
 D4I  H41  C1   O5   109.10  3.000
 D4I  C2   C1   O5   110.10  3.000
 D4I  H41  C1   O1   111.26  3.000
 D4I  C2   C1   O1   110.38  3.000
 D4I  O5   C1   O1   107.88  3.000
 D4I  C1   O5   C5   110.50  3.000
 D4I  CAO  O6   C6   114.56  3.000
 D4I  O4   CAO  CAP  112.14  3.000
 D4I  CAP  CAO  CAQ  108.61  3.000
 D4I  O4   CAO  CAQ  106.57  3.000
 D4I  CAP  CAO  O6   112.56  3.000
 D4I  O4   CAO  O6   110.07  3.000
 D4I  CAQ  CAO  O6   106.54  3.000
 D4I  H44  CAQ  H43  108.50  3.000
 D4I  H44  CAQ  H42  108.52  3.000
 D4I  H43  CAQ  H42  108.02  3.000
 D4I  H44  CAQ  CAO  110.95  3.000
 D4I  H43  CAQ  CAO  110.39  3.000
 D4I  H42  CAQ  CAO  110.38  3.000
 D4I  OAR  CAP  OAS  128.07  3.000
 D4I  OAR  CAP  CAO  115.79  3.000
 D4I  OAS  CAP  CAO  115.98  3.000
 D4I  CAO  O4   C4   112.87  3.000
 D4I  H46  O3   C3   108.67  3.000
 D4I  H47  C2   C1   107.18  3.000
 D4I  H47  C2   C3   108.41  3.000
 D4I  C1   C2   C3   109.66  3.000
 D4I  H47  C2   N2   107.82  3.000
 D4I  C3   C2   N2   112.35  3.000
 D4I  C1   C2   N2   111.22  3.000
 D4I  O7   C7   N2   123.31  3.000
 D4I  O7   C7   C8   121.75  3.000
 D4I  N2   C7   C8   114.93  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
 D4I  CONST_01  C2   N2   C7   C8    180.00   0.0  0
 D4I  CONST_02  CBL  NBR  CBS  CBT   180.00   0.0  0
 D4I  CONST_03  CBL  NBR  CBS  OBU     0.00   0.0  0
 D4I  CONST_04  CBG  CBF  NBE  CAX   180.00   0.0  0
 D4I  CONST_05  OBH  CBF  NBE  CAX     0.00   0.0  0
 D4I  CONST_06  O7   C7   N2   C2      0.00   0.0  0
 D4I  CONST_07  H8   N2   C7   C8      0.00   0.0  0
 D4I  CONST_08  H13  NBR  CBS  CBT     0.00   0.0  0
 D4I  CONST_09  H13  NBR  CBS  OBU   180.00   0.0  0
 D4I  CONST_10  H32  NBE  CBF  OBH   180.00   0.0  0
 D4I  CONST_11  H32  NBE  CBF  CBG     0.00   0.0  0
 D4I  CONST_12  H8   N2   C7   O7    180.00   0.0  0
 D4I  Var_01    CAO  O6   C6   C5     57.30  30.0  1
 D4I  Var_02    CBW  OBQ  CBP  CBI    57.48  30.0  1
 D4I  Var_03    H20  CBP  OBQ  CBW   177.73  30.0  1
 D4I  Var_04    H21  CBP  OBQ  CBW   -63.98  30.0  1
 D4I  Var_05    H3   C6   O6   CAO   177.44  30.0  1
 D4I  Var_06    H4   C6   O6   CAO   -64.19  30.0  1
 D4I  Var_07    H16  CCB  OBV  CBK   171.87  30.0  3
 D4I  Var_08    H17  CCB  OBV  CBK   -69.15  30.0  3
 D4I  Var_09    H18  CCB  OBV  CBK    53.07  30.0  3
 D4I  Var_10    H5   C8   C7   N2   -130.26  30.0  3
 D4I  Var_11    H6   C8   C7   N2     -8.44  30.0  3
 D4I  Var_12    H7   C8   C7   N2    112.44  30.0  3
 D4I  Var_13    H10  CBT  CBS  OBU    26.73  30.0  3
 D4I  Var_14    H11  CBT  CBS  OBU   148.94  30.0  3
 D4I  Var_15    H12  CBT  CBS  OBU   -91.63  30.0  3
 D4I  Var_16    H10  CBT  CBS  NBR  -154.90  30.0  3
 D4I  Var_17    H11  CBT  CBS  NBR   -32.69  30.0  3
 D4I  Var_18    H12  CBT  CBS  NBR    86.74  30.0  3
 D4I  Var_19    H33  CBG  CBF  NBE   144.76  30.0  3
 D4I  Var_20    H34  CBG  CBF  NBE   -97.71  30.0  3
 D4I  Var_21    H35  CBG  CBF  NBE    22.46  30.0  3
 D4I  Var_22    H33  CBG  CBF  OBH   -36.90  30.0  3
 D4I  Var_23    H34  CBG  CBF  OBH    80.63  30.0  3
 D4I  Var_24    H35  CBG  CBF  OBH  -159.20  30.0  3
 D4I  Var_25    H5   C8   C7   O7     50.09  30.0  3
 D4I  Var_26    H6   C8   C7   O7    171.91  30.0  3
 D4I  Var_27    H7   C8   C7   O7    -67.21  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
 D4I  chir_01  C4   C5   O4   C3   negativ
 D4I  chir_02  C5   O5   C4   C6   negativ
 D4I  chir_03  C3   O3   C4   C2   negativ
 D4I  chir_04  CBL  NBR  CBM  CBK  negativ
 D4I  chir_05  CBK  OBV  OBJ  CBL  positiv
 D4I  chir_06  CBI  OBJ  CBN  CBP  negativ
 D4I  chir_07  CBW  OBQ  OBO  CBY  positiv
 D4I  chir_08  CBN  OBO  CBM  CBI  negativ
 D4I  chir_09  CBM  OBD  CBN  CBL  negativ
 D4I  chir_10  CAW  OAV  OBD  CAX  negativ
 D4I  chir_11  CAX  NBE  CAY  CAW  positiv
 D4I  chir_12  CAY  OBA  CAX  CAZ  positiv
 D4I  chir_13  CAU  OAV  CBB  CAZ  positiv
 D4I  chir_14  CAZ  O1   CAY  CAU  negativ
 D4I  chir_15  C1   O5   O1   C2   negativ
 D4I  chir_16  CAO  O6   O4   CAQ  positiv
 D4I  chir_17  C2   N2   C1   C3   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
 D4I  plan-1  CBT  0.020
 D4I  plan-1  CBS  0.020
 D4I  plan-1  OBU  0.020
 D4I  plan-1  NBR  0.020
 D4I  plan-1  CBL  0.020
 D4I  plan-1  H13  0.020
 D4I  plan-2  CAX  0.020
 D4I  plan-2  NBE  0.020
 D4I  plan-2  CBF  0.020
 D4I  plan-2  OBH  0.020
 D4I  plan-2  CBG  0.020
 D4I  plan-2  H32  0.020
 D4I  plan-3  C8   0.020
 D4I  plan-3  N2   0.020
 D4I  plan-3  C2   0.020
 D4I  plan-3  O7   0.020
 D4I  plan-3  H8   0.020
 D4I  plan-3  C7   0.020
 D4I  plan-4  CBW  0.020
 D4I  plan-4  CBX  0.020
 D4I  plan-4  OCA  0.020
 D4I  plan-4  OBZ  0.020
 D4I  plan-5  CAO  0.020
 D4I  plan-5  CAP  0.020
 D4I  plan-5  OAS  0.020
 D4I  plan-5  OAR  0.020

