# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 17:08:10 2020
#   Inital geometry file: a 350 line input string
#   Ligand name: (1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
#
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
 49M  49M  (1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol  ligand  168  63  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_49M
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
 49M  C6    C  CH2   0  -0.419   11.0819  -0.3307  -0.1856
 49M  C2    C  CH1   0  -0.117    6.2205   1.2385  -0.0111
 49M  C4    C  CH1   0   0.003    8.6712   0.4922  -0.0782
 49M  C5    C  CH2   0  -0.449    9.6364  -0.6635   0.1638
 49M  C9    C  CH2   0  -0.411   14.4278  -2.3285   0.1024
 49M  C10   C  CH2   0  -0.412   15.8793  -2.0431  -0.2607
 49M  C11   C  CH2   0  -0.412   16.8155  -3.2022   0.0582
 49M  C12   C  CH2   0  -0.412   18.2688  -2.9249  -0.3039
 49M  C13   C  CH2   0  -0.411   19.1997  -4.0878   0.0167
 49M  C14   C  CH2   0  -0.411   20.6545  -3.8147  -0.3423
 49M  C16   C  CH2   0  -0.406   23.0383  -4.7070  -0.3763
 49M  C17   C  CH2   0  -0.418   23.9673  -5.8718  -0.0561
 49M  C19   C  CH2   0  -0.406  -29.1291  -2.0076   0.3993
 49M  OAA   O  O     0  -0.497    3.8429   1.8845  -1.3742
 49M  N2    N  NH1   0  -0.649    4.8874   0.7527   0.2742
 49M  C3    C  CH1   0  -0.014    7.2314   0.1215   0.3128
 49M  O3    O  OH1   0  -0.664    7.1402  -0.2718   1.6653
 49M  O4    O  OH1   0  -0.664    8.7173   0.9500  -1.4138
 49M  C7    C  CH2   0  -0.413   12.0337  -1.4749   0.1409
 49M  C8    C  CH2   0  -0.411   13.4835  -1.1765  -0.2181
 49M  C15   C  CH2   0  -0.411   21.5826  -4.9797  -0.0208
 49M  C18   C  CH3   0  -0.663   25.4196  -5.5847  -0.4108
 49M  C1    C  C1    0  -0.241    6.5251   2.4991   0.7464
 49M  C1B   C  C1    0  -0.185    7.1387   3.5467   0.2103
 49M  C1A   C  CH1   0  -0.101    7.5750   4.7321   1.0276
 49M  C2A   C  CH1   0   0.003    7.5126   6.0573   0.2558
 49M  O2A   O  OH1   0  -0.668    6.2805   6.2134  -0.4091
 49M  C3A   C  CH1   0  -0.003    8.6112   6.1156  -0.7978
 49M  O3A   O  OH1   0  -0.677    8.6733   7.3742  -1.4270
 49M  C4A   C  CH1   0   0.007    9.9724   5.8469  -0.1616
 49M  O4A   O  OH1   0  -0.674   10.3474   6.8757   0.7216
 49M  C5M   C  CH1   0  -0.010    9.9060   4.5311   0.6043
 49M  C6A   C  CH2   0  -0.154   11.2063   4.2124   1.3115
 49M  O5A   O  OH1   0  -0.656   11.1361   2.8995   1.8165
 49M  O6A   O  O2    0  -0.485    8.8741   4.5541   1.5667
 49M  CAB   C  CH2   0  -0.589    2.5063   0.4824   0.0598
 49M  CAC   C  CH2   0  -0.411    1.2537   1.0184  -0.6138
 49M  CAD   C  CH2   0  -0.415   -0.0025   0.3264  -0.0997
 49M  CAE   C  CH2   0  -0.413   -1.2803   0.8286  -0.7598
 49M  CAF   C  CH2   0  -0.412   -2.5298   0.1296  -0.2398
 49M  CAG   C  CH2   0  -0.413   -3.8195   0.6195  -0.8864
 49M  CAH   C  CH2   0  -0.412   -5.0568  -0.0877  -0.3483
 49M  CAI   C  CH2   0  -0.413   -6.3612   0.3945  -0.9707
 49M  CAJ   C  CH2   0  -0.411   -7.5829  -0.3191  -0.4059
 49M  CAK   C  CH2   0  -0.413   -8.9045   0.1573  -0.9954
 49M  CAL   C  CH2   0  -0.412  -10.1078  -0.5613  -0.3983
 49M  CAM   C  CH2   0  -0.413  -11.4466  -0.0894  -0.9512
 49M  CAN   C  CH2   0  -0.412  -12.6314  -0.8122  -0.3230
 49M  CAO   C  CH2   0  -0.413  -13.9845  -0.3462  -0.8451
 49M  CAP   C  CH2   0  -0.412  -15.1535  -1.0728  -0.1922
 49M  CAQ   C  CH2   0  -0.412  -16.5170  -0.6125  -0.6919
 49M  CAR   C  CH2   0  -0.412  -17.6741  -1.3419  -0.0213
 49M  CAS   C  CH2   0  -0.412  -19.0447  -0.8871  -0.5068
 49M  CAT   C  CH2   0  -0.412  -20.1936  -1.6181   0.1761
 49M  CAU   C  CH2   0  -0.412  -21.5688  -1.1668  -0.2995
 49M  CAV   C  CH2   0  -0.412  -22.7123  -1.8984   0.3917
 49M  CAW   C  CH2   0  -0.412  -24.0904  -1.4487  -0.0770
 49M  CAX   C  CH2   0  -0.412  -25.2305  -2.1792   0.6209
 49M  CAY   C  CH2   0  -0.412  -26.6103  -1.7297   0.1569
 49M  CAZ   C  CH2   0  -0.412  -27.7486  -2.4579   0.8601
 49M  C20   C  CH2   0  -0.420  -30.2678  -2.7332   1.1052
 49M  C21   C  CH3   0  -0.662  -31.6424  -2.2745   0.6387
 49M  H1    H  HCH2  0   0.209   11.1640  -0.0877  -1.2488
 49M  H2    H  HCH2  0   0.217   11.3870   0.5695   0.3586
 49M  H3    H  HCH1  0   0.264    6.2836   1.4405  -1.0803
 49M  H4    H  HCH1  0   0.240    8.9942   1.3466   0.5296
 49M  H5    H  HCH2  0   0.215    9.3076  -1.5400  -0.4098
 49M  H6    H  HCH2  0   0.226    9.5803  -0.9554   1.2155
 49M  H7    H  HCH2  0   0.206   14.0920  -3.2278  -0.4263
 49M  H8    H  HCH2  0   0.206   14.3607  -2.5648   1.1703
 49M  H9    H  HCH2  0   0.206   15.9470  -1.8055  -1.3282
 49M  H10   H  HCH2  0   0.206   16.2182  -1.1462   0.2700
 49M  H11   H  HCH2  0   0.206   16.7467  -3.4395   1.1258
 49M  H12   H  HCH2  0   0.206   16.4742  -4.0987  -0.4718
 49M  H13   H  HCH2  0   0.206   18.3387  -2.6883  -1.3715
 49M  H14   H  HCH2  0   0.206   18.6115  -2.0292   0.2264
 49M  H15   H  HCH2  0   0.206   19.1279  -4.3251   1.0841
 49M  H16   H  HCH2  0   0.206   18.8564  -4.9830  -0.5143
 49M  H17   H  HCH2  0   0.206   20.7271  -3.5775  -1.4096
 49M  H18   H  HCH2  0   0.206   20.9985  -2.9202   0.1891
 49M  H19   H  HCH2  0   0.205   23.3821  -3.8137   0.1576
 49M  H20   H  HCH2  0   0.205   23.1136  -4.4675  -1.4430
 49M  H21   H  HCH2  0   0.210   23.8910  -6.1123   1.0089
 49M  H22   H  HCH2  0   0.210   23.6265  -6.7635  -0.5917
 49M  H23   H  HCH2  0   0.205  -29.2312  -0.9286   0.5613
 49M  H24   H  HCH2  0   0.206  -29.2182  -2.1595  -0.6824
 49M  H25   H  HNH1  0   0.394    4.7691   0.1675   1.0872
 49M  H26   H  HCH1  0   0.240    6.9305  -0.7594  -0.2682
 49M  H27   H  HOH1  0   0.449    7.5168   0.4204   2.2202
 49M  H28   H  HOH1  0   0.443    8.5648   0.1985  -1.9977
 49M  H29   H  HCH2  0   0.206   11.9655  -1.7105   1.2088
 49M  H30   H  HCH2  0   0.206   11.7086  -2.3783  -0.3878
 49M  H31   H  HCH2  0   0.205   13.8135  -0.2771   0.3141
 49M  H32   H  HCH2  0   0.206   13.5521  -0.9376  -1.2853
 49M  H33   H  HCH2  0   0.206   21.5081  -5.2182   1.0461
 49M  H34   H  HCH2  0   0.206   21.2395  -5.8737  -0.5539
 49M  H35   H  HCH3  0   0.226   26.0668  -6.4297  -0.1731
 49M  H36   H  HCH3  0   0.215   25.5313  -5.3711  -1.4755
 49M  H37   H  HCH3  0   0.215   25.7938  -4.7184   0.1383
 49M  H38   H  H     0   0.249    6.2475   2.5202   1.7990
 49M  H39   H  H     0   0.251    7.3937   3.5089  -0.8447
 49M  H40   H  HCH1  0   0.256    6.9171   4.8037   1.8997
 49M  H41   H  HCH1  0   0.235    7.6778   6.8746   0.9702
 49M  H42   H  HOH1  0   0.458    5.6003   6.4169   0.2406
 49M  H43   H  HCH1  0   0.218    8.4346   5.3244  -1.5423
 49M  H44   H  HOH1  0   0.454    7.7804   7.6373  -1.6753
 49M  H45   H  HCH1  0   0.229   10.7134   5.7292  -0.9674
 49M  H46   H  HOH1  0   0.451   10.2364   7.7143   0.2605
 49M  H47   H  HCH1  0   0.227    9.7314   3.7373  -0.1390
 49M  H48   H  HCH2  0   0.200   12.0204   4.3242   0.5835
 49M  H49   H  HCH2  0   0.203   11.3835   4.9426   2.1094
 49M  H50   H  HOH1  0   0.455   11.9704   2.7032   2.2513
 49M  H51   H  HCH2  0   0.265    2.5824  -0.5983  -0.1027
 49M  H52   H  HCH2  0   0.258    2.4337   0.6087   1.1448
 49M  H53   H  HCH2  0   0.219    1.1712   2.0957  -0.4445
 49M  H54   H  HCH2  0   0.220    1.3264   0.8818  -1.6958
 49M  H55   H  HCH2  0   0.210    0.0861  -0.7539  -0.2601
 49M  H56   H  HCH2  0   0.210   -0.0772   0.4644   0.9846
 49M  H57   H  HCH2  0   0.208   -1.3729   1.9084  -0.5992
 49M  H58   H  HCH2  0   0.208   -1.2087   0.6889  -1.8441
 49M  H59   H  HCH2  0   0.207   -2.4334  -0.9501  -0.3998
 49M  H60   H  HCH2  0   0.206   -2.5956   0.2679   0.8452
 49M  H61   H  HCH2  0   0.206   -3.9186   1.6991  -0.7274
 49M  H62   H  HCH2  0   0.207   -3.7604   0.4779  -1.9713
 49M  H63   H  HCH2  0   0.206   -4.9565  -1.1667  -0.5109
 49M  H64   H  HCH2  0   0.206   -5.1053   0.0487   0.7379
 49M  H65   H  HCH2  0   0.206   -6.4631   1.4737  -0.8106
 49M  H66   H  HCH2  0   0.206   -6.3233   0.2522  -2.0565
 49M  H67   H  HCH2  0   0.206   -7.4812  -1.3975  -0.5719
 49M  H68   H  HCH2  0   0.206   -7.6060  -0.1845   0.6815
 49M  H69   H  HCH2  0   0.206   -9.0068   1.2361  -0.8331
 49M  H70   H  HCH2  0   0.206   -8.8945   0.0145  -2.0817
 49M  H71   H  HCH2  0   0.206  -10.0067  -1.6391  -0.5678
 49M  H72   H  HCH2  0   0.206  -10.1012  -0.4276   0.6895
 49M  H73   H  HCH2  0   0.206  -11.5483   0.9890  -0.7858
 49M  H74   H  HCH2  0   0.206  -11.4658  -0.2316  -2.0374
 49M  H75   H  HCH2  0   0.206  -12.5299  -1.8899  -0.4936
 49M  H76   H  HCH2  0   0.206  -12.5987  -0.6768   0.7641
 49M  H77   H  HCH2  0   0.206  -14.0867   0.7318  -0.6780
 49M  H78   H  HCH2  0   0.206  -14.0270  -0.4889  -1.9307
 49M  H79   H  HCH2  0   0.206  -15.0510  -2.1504  -0.3627
 49M  H80   H  HCH2  0   0.206  -15.1014  -0.9347   0.8937
 49M  H81   H  HCH2  0   0.206  -16.6202   0.4654  -0.5242
 49M  H82   H  HCH2  0   0.206  -16.5761  -0.7561  -1.7766
 49M  H83   H  HCH2  0   0.206  -17.5700  -2.4195  -0.1902
 49M  H84   H  HCH2  0   0.206  -17.6094  -1.2002   1.0634
 49M  H85   H  HCH2  0   0.206  -19.1493   0.1908  -0.3400
 49M  H86   H  HCH2  0   0.206  -19.1142  -1.0329  -1.5906
 49M  H87   H  HCH2  0   0.206  -20.0886  -2.6959   0.0084
 49M  H88   H  HCH2  0   0.206  -20.1201  -1.4739   1.2599
 49M  H89   H  HCH2  0   0.206  -21.6740  -0.0889  -0.1335
 49M  H90   H  HCH2  0   0.206  -21.6455  -1.3140  -1.3827
 49M  H91   H  HCH2  0   0.206  -22.6072  -2.9763   0.2249
 49M  H92   H  HCH2  0   0.206  -22.6327  -1.7524   1.4749
 49M  H93   H  HCH2  0   0.206  -24.1950  -0.3705   0.0878
 49M  H94   H  HCH2  0   0.206  -24.1724  -1.5976  -1.1595
 49M  H95   H  HCH2  0   0.206  -25.1262  -3.2573   0.4553
 49M  H96   H  HCH2  0   0.206  -25.1463  -2.0313   1.7034
 49M  H97   H  HCH2  0   0.206  -26.7136  -0.6511   0.3200
 49M  H98   H  HCH2  0   0.206  -26.6964  -1.8806  -0.9250
 49M  H99   H  HCH2  0   0.206  -27.6609  -2.3081   1.9421
 49M  H100  H  HCH2  0   0.206  -27.6459  -3.5365   0.6962
 49M  H101  H  HCH2  0   0.210  -30.1657  -3.8107   0.9421
 49M  H102  H  HCH2  0   0.210  -30.1775  -2.5818   2.1855
 49M  H103  H  HCH3  0   0.225  -32.4415  -2.8057   1.1571
 49M  H104  H  HCH3  0   0.216  -31.7834  -1.2073   0.8192
 49M  H105  H  HCH3  0   0.215  -31.7721  -2.4455  -0.4317
 49M  CAA   C  C     0   0.564    3.7946   1.1198  -0.4218

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
 49M  C18  C17   single  1.522  0.020  1.522
 49M  C17  C16   single  1.524  0.020  1.524
 49M  C16  C15   single  1.523  0.020  1.523
 49M  O2A  C2A   single  1.409  0.020  1.409
 49M  O3   C3    single  1.411  0.020  1.411
 49M  C15  C14   single  1.524  0.020  1.524
 49M  C1A  C2A   single  1.535  0.020  1.535
 49M  C1A  C1B   single  1.504  0.020  1.504
 49M  C1A  O6A   single  1.418  0.020  1.418
 49M  C2A  C3A   single  1.523  0.020  1.523
 49M  C1B  C1    double  1.327  0.020  1.327
 49M  C14  C13   single  1.523  0.020  1.523
 49M  O6A  C5M   single  1.411  0.020  1.411
 49M  C3   C2    single  1.541  0.020  1.541
 49M  C3   C4    single  1.537  0.020  1.537
 49M  O4   C4    single  1.413  0.020  1.413
 49M  C1   C2    single  1.502  0.020  1.502
 49M  O4A  C4A   single  1.407  0.020  1.407
 49M  O3A  C3A   single  1.409  0.020  1.409
 49M  C3A  C4A   single  1.526  0.020  1.526
 49M  C2   N2    single  1.447  0.020  1.447
 49M  C5   C4    single  1.525  0.020  1.525
 49M  C5   C6    single  1.524  0.020  1.524
 49M  C6   C7    single  1.524  0.020  1.524
 49M  C13  C12   single  1.524  0.020  1.524
 49M  C5M  C4A   single  1.524  0.020  1.524
 49M  C5M  C6A   single  1.514  0.020  1.514
 49M  C12  C11   single  1.523  0.020  1.523
 49M  C6A  O5A   single  1.408  0.020  1.408
 49M  C10  C11   single  1.524  0.020  1.524
 49M  C10  C9    single  1.523  0.020  1.523
 49M  N2   CAA   single  1.347  0.020  1.347
 49M  C7   C8    single  1.523  0.020  1.523
 49M  C8   C9    single  1.524  0.020  1.524
 49M  OAA  CAA   double  1.222  0.020  1.222
 49M  CAA  CAB   single  1.516  0.020  1.516
 49M  CAB  CAC   single  1.520  0.020  1.520
 49M  CAC  CAD   single  1.524  0.020  1.524
 49M  CAD  CAE   single  1.523  0.020  1.523
 49M  CAF  CAE   single  1.523  0.020  1.523
 49M  CAF  CAG   single  1.524  0.020  1.524
 49M  CAJ  CAK   single  1.524  0.020  1.524
 49M  CAJ  CAI   single  1.523  0.020  1.523
 49M  CAG  CAH   single  1.523  0.020  1.523
 49M  CAM  CAL   single  1.523  0.020  1.523
 49M  CAM  CAN   single  1.523  0.020  1.523
 49M  CAH  CAI   single  1.524  0.020  1.524
 49M  CAL  CAK   single  1.523  0.020  1.523
 49M  CAN  CAO   single  1.523  0.020  1.523
 49M  CAO  CAP   single  1.523  0.020  1.523
 49M  C21  C20   single  1.522  0.020  1.522
 49M  C20  C19   single  1.524  0.020  1.524
 49M  CAP  CAQ   single  1.523  0.020  1.523
 49M  C19  CAZ   single  1.523  0.020  1.523
 49M  CAQ  CAR   single  1.523  0.020  1.523
 49M  CAZ  CAY   single  1.523  0.020  1.523
 49M  CAS  CAR   single  1.523  0.020  1.523
 49M  CAS  CAT   single  1.523  0.020  1.523
 49M  CAY  CAX   single  1.524  0.020  1.524
 49M  CAW  CAX   single  1.523  0.020  1.523
 49M  CAW  CAV   single  1.524  0.020  1.524
 49M  CAU  CAT   single  1.523  0.020  1.523
 49M  CAU  CAV   single  1.523  0.020  1.523
 49M  C6   H1    single  0.970  0.020  1.090
 49M  C6   H2    single  0.970  0.020  1.090
 49M  C2   H3    single  0.970  0.020  1.090
 49M  C4   H4    single  0.970  0.020  1.090
 49M  C5   H5    single  0.970  0.020  1.090
 49M  C5   H6    single  0.970  0.020  1.090
 49M  C9   H7    single  0.970  0.020  1.090
 49M  C9   H8    single  0.970  0.020  1.090
 49M  C10  H9    single  0.970  0.020  1.090
 49M  C10  H10   single  0.970  0.020  1.090
 49M  C11  H11   single  0.970  0.020  1.090
 49M  C11  H12   single  0.970  0.020  1.090
 49M  C12  H13   single  0.970  0.020  1.090
 49M  C12  H14   single  0.970  0.020  1.090
 49M  C13  H15   single  0.970  0.020  1.090
 49M  C13  H16   single  0.970  0.020  1.090
 49M  C14  H17   single  0.970  0.020  1.090
 49M  C14  H18   single  0.970  0.020  1.090
 49M  C16  H19   single  0.970  0.020  1.090
 49M  C16  H20   single  0.970  0.020  1.090
 49M  C17  H21   single  0.970  0.020  1.090
 49M  C17  H22   single  0.970  0.020  1.090
 49M  C19  H23   single  0.970  0.020  1.090
 49M  C19  H24   single  0.970  0.020  1.090
 49M  N2   H25   single  0.860  0.020  1.020
 49M  C3   H26   single  0.970  0.020  1.090
 49M  O3   H27   single  0.850  0.020  0.980
 49M  O4   H28   single  0.850  0.020  0.980
 49M  C7   H29   single  0.970  0.020  1.090
 49M  C7   H30   single  0.970  0.020  1.090
 49M  C8   H31   single  0.970  0.020  1.090
 49M  C8   H32   single  0.970  0.020  1.090
 49M  C15  H33   single  0.970  0.020  1.090
 49M  C15  H34   single  0.970  0.020  1.090
 49M  C18  H35   single  0.970  0.020  1.090
 49M  C18  H36   single  0.970  0.020  1.090
 49M  C18  H37   single  0.970  0.020  1.090
 49M  C1   H38   single  0.930  0.020  1.080
 49M  C1B  H39   single  0.930  0.020  1.080
 49M  C1A  H40   single  0.970  0.020  1.090
 49M  C2A  H41   single  0.970  0.020  1.090
 49M  O2A  H42   single  0.850  0.020  0.980
 49M  C3A  H43   single  0.970  0.020  1.090
 49M  O3A  H44   single  0.850  0.020  0.980
 49M  C4A  H45   single  0.970  0.020  1.090
 49M  O4A  H46   single  0.850  0.020  0.980
 49M  C5M  H47   single  0.970  0.020  1.090
 49M  C6A  H48   single  0.970  0.020  1.090
 49M  C6A  H49   single  0.970  0.020  1.090
 49M  O5A  H50   single  0.850  0.020  0.980
 49M  CAB  H51   single  0.970  0.020  1.090
 49M  CAB  H52   single  0.970  0.020  1.090
 49M  CAC  H53   single  0.970  0.020  1.090
 49M  CAC  H54   single  0.970  0.020  1.090
 49M  CAD  H55   single  0.970  0.020  1.090
 49M  CAD  H56   single  0.970  0.020  1.090
 49M  CAE  H57   single  0.970  0.020  1.090
 49M  CAE  H58   single  0.970  0.020  1.090
 49M  CAF  H59   single  0.970  0.020  1.090
 49M  CAF  H60   single  0.970  0.020  1.090
 49M  CAG  H61   single  0.970  0.020  1.090
 49M  CAG  H62   single  0.970  0.020  1.090
 49M  CAH  H63   single  0.970  0.020  1.090
 49M  CAH  H64   single  0.970  0.020  1.090
 49M  CAI  H65   single  0.970  0.020  1.090
 49M  CAI  H66   single  0.970  0.020  1.090
 49M  CAJ  H67   single  0.970  0.020  1.090
 49M  CAJ  H68   single  0.970  0.020  1.090
 49M  CAK  H69   single  0.970  0.020  1.090
 49M  CAK  H70   single  0.970  0.020  1.090
 49M  CAL  H71   single  0.970  0.020  1.090
 49M  CAL  H72   single  0.970  0.020  1.090
 49M  CAM  H73   single  0.970  0.020  1.090
 49M  CAM  H74   single  0.970  0.020  1.090
 49M  CAN  H75   single  0.970  0.020  1.090
 49M  CAN  H76   single  0.970  0.020  1.090
 49M  CAO  H77   single  0.970  0.020  1.090
 49M  CAO  H78   single  0.970  0.020  1.090
 49M  CAP  H79   single  0.970  0.020  1.090
 49M  CAP  H80   single  0.970  0.020  1.090
 49M  CAQ  H81   single  0.970  0.020  1.090
 49M  CAQ  H82   single  0.970  0.020  1.090
 49M  CAR  H83   single  0.970  0.020  1.090
 49M  CAR  H84   single  0.970  0.020  1.090
 49M  CAS  H85   single  0.970  0.020  1.090
 49M  CAS  H86   single  0.970  0.020  1.090
 49M  CAT  H87   single  0.970  0.020  1.090
 49M  CAT  H88   single  0.970  0.020  1.090
 49M  CAU  H89   single  0.970  0.020  1.090
 49M  CAU  H90   single  0.970  0.020  1.090
 49M  CAV  H91   single  0.970  0.020  1.090
 49M  CAV  H92   single  0.970  0.020  1.090
 49M  CAW  H93   single  0.970  0.020  1.090
 49M  CAW  H94   single  0.970  0.020  1.090
 49M  CAX  H95   single  0.970  0.020  1.090
 49M  CAX  H96   single  0.970  0.020  1.090
 49M  CAY  H97   single  0.970  0.020  1.090
 49M  CAY  H98   single  0.970  0.020  1.090
 49M  CAZ  H99   single  0.970  0.020  1.090
 49M  CAZ  H100  single  0.970  0.020  1.090
 49M  C20  H101  single  0.970  0.020  1.090
 49M  C20  H102  single  0.970  0.020  1.090
 49M  C21  H103  single  0.970  0.020  1.090
 49M  C21  H104  single  0.970  0.020  1.090
 49M  C21  H105  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
 49M  H2    C6   H1    106.23  3.000
 49M  H2    C6   C7    109.68  3.000
 49M  H1    C6   C7    109.16  3.000
 49M  H2    C6   C5    109.26  3.000
 49M  H1    C6   C5    110.04  3.000
 49M  C7    C6   C5    112.30  3.000
 49M  H3    C2   C1    109.11  3.000
 49M  H3    C2   C3    107.61  3.000
 49M  C1    C2   C3    111.68  3.000
 49M  H3    C2   N2    108.00  3.000
 49M  C1    C2   N2    111.66  3.000
 49M  C3    C2   N2    108.63  3.000
 49M  H4    C4   O4    105.18  3.000
 49M  H4    C4   C3    108.82  3.000
 49M  O4    C4   C3    110.44  3.000
 49M  H4    C4   C5    108.41  3.000
 49M  O4    C4   C5    112.02  3.000
 49M  C3    C4   C5    111.69  3.000
 49M  H6    C5   H5    105.91  3.000
 49M  H6    C5   C4    108.82  3.000
 49M  H5    C5   C4    109.42  3.000
 49M  H6    C5   C6    109.13  3.000
 49M  H5    C5   C6    109.79  3.000
 49M  C4    C5   C6    113.48  3.000
 49M  H8    C9   H7    105.93  3.000
 49M  H8    C9   C8    109.28  3.000
 49M  H7    C9   C8    109.21  3.000
 49M  H8    C9   C10   109.33  3.000
 49M  H7    C9   C10   109.31  3.000
 49M  C8    C9   C10   113.50  3.000
 49M  H10   C10  H9    105.97  3.000
 49M  H10   C10  C11   109.34  3.000
 49M  H9    C10  C11   109.32  3.000
 49M  H10   C10  C9    109.43  3.000
 49M  H9    C10  C9    109.38  3.000
 49M  C11   C10  C9    113.15  3.000
 49M  H12   C11  H11   105.93  3.000
 49M  H12   C11  C12   109.33  3.000
 49M  H11   C11  C12   109.32  3.000
 49M  H12   C11  C10   109.25  3.000
 49M  H11   C11  C10   109.27  3.000
 49M  C12   C11  C10   113.45  3.000
 49M  H14   C12  H13   105.97  3.000
 49M  H14   C12  C13   109.33  3.000
 49M  H13   C12  C13   109.32  3.000
 49M  H14   C12  C11   109.40  3.000
 49M  H13   C12  C11   109.38  3.000
 49M  C13   C12  C11   113.20  3.000
 49M  H16   C13  H15   105.94  3.000
 49M  H16   C13  C14   109.35  3.000
 49M  H15   C13  C14   109.33  3.000
 49M  H16   C13  C12   109.27  3.000
 49M  H15   C13  C12   109.28  3.000
 49M  C14   C13  C12   113.40  3.000
 49M  H18   C14  H17   105.96  3.000
 49M  H18   C14  C15   109.31  3.000
 49M  H17   C14  C15   109.31  3.000
 49M  H18   C14  C13   109.38  3.000
 49M  H17   C14  C13   109.37  3.000
 49M  C15   C14  C13   113.26  3.000
 49M  H20   C16  H19   105.93  3.000
 49M  H20   C16  C15   109.39  3.000
 49M  H19   C16  C15   109.39  3.000
 49M  H20   C16  C17   109.25  3.000
 49M  H19   C16  C17   109.23  3.000
 49M  C15   C16  C17   113.38  3.000
 49M  H22   C17  H21   105.99  3.000
 49M  H22   C17  C18   109.68  3.000
 49M  H21   C17  C18   109.55  3.000
 49M  H22   C17  C16   109.27  3.000
 49M  H21   C17  C16   109.26  3.000
 49M  C18   C17  C16   112.86  3.000
 49M  H24   C19  H23   105.95  3.000
 49M  H24   C19  C20   109.30  3.000
 49M  H23   C19  C20   109.31  3.000
 49M  H24   C19  CAZ   109.35  3.000
 49M  H23   C19  CAZ   109.32  3.000
 49M  C20   C19  CAZ   113.35  3.000
 49M  H25   N2   CAA   118.66  3.000
 49M  H25   N2   C2    117.50  3.000
 49M  CAA   N2   C2    123.65  3.000
 49M  H26   C3   O3    105.43  3.000
 49M  H26   C3   C4    108.41  3.000
 49M  O3    C3   C4    111.81  3.000
 49M  H26   C3   C2    106.90  3.000
 49M  C4    C3   C2    112.71  3.000
 49M  O3    C3   C2    111.16  3.000
 49M  H27   O3   C3    109.05  3.000
 49M  H28   O4   C4    108.36  3.000
 49M  H30   C7   H29   105.92  3.000
 49M  H30   C7   C8    109.28  3.000
 49M  H29   C7   C8    109.33  3.000
 49M  H30   C7   C6    109.29  3.000
 49M  H29   C7   C6    109.35  3.000
 49M  C8    C7   C6    113.39  3.000
 49M  H32   C8   H31   105.98  3.000
 49M  H32   C8   C7    109.38  3.000
 49M  H31   C8   C7    109.45  3.000
 49M  H32   C8   C9    109.32  3.000
 49M  H31   C8   C9    109.37  3.000
 49M  C7    C8   C9    113.09  3.000
 49M  H34   C15  H33   105.95  3.000
 49M  H34   C15  C16   109.38  3.000
 49M  H33   C15  C16   109.34  3.000
 49M  H34   C15  C14   109.29  3.000
 49M  H33   C15  C14   109.29  3.000
 49M  C16   C15  C14   113.33  3.000
 49M  H37   C18  H36   107.47  3.000
 49M  H37   C18  H35   107.57  3.000
 49M  H36   C18  H35   107.66  3.000
 49M  H37   C18  C17   111.07  3.000
 49M  H36   C18  C17   111.21  3.000
 49M  H35   C18  C17   111.67  3.000
 49M  H38   C1   C1B   119.54  3.000
 49M  H38   C1   C2    116.88  3.000
 49M  C1B   C1   C2    123.54  3.000
 49M  H39   C1B  C1A   119.15  3.000
 49M  H39   C1B  C1    118.26  3.000
 49M  C1A   C1B  C1    122.45  3.000
 49M  H40   C1A  O6A   104.83  3.000
 49M  H40   C1A  C2A   108.64  3.000
 49M  O6A   C1A  C2A   109.68  3.000
 49M  H40   C1A  C1B   108.06  3.000
 49M  O6A   C1A  C1B   111.93  3.000
 49M  C2A   C1A  C1B   113.29  3.000
 49M  H41   C2A  C3A   108.24  3.000
 49M  H41   C2A  O2A   110.87  3.000
 49M  C3A   C2A  O2A   107.46  3.000
 49M  H41   C2A  C1A   108.03  3.000
 49M  C3A   C2A  C1A   110.58  3.000
 49M  O2A   C2A  C1A   111.63  3.000
 49M  H42   O2A  C2A   108.84  3.000
 49M  H43   C3A  C4A   107.37  3.000
 49M  H43   C3A  O3A   110.31  3.000
 49M  C4A   C3A  O3A   107.70  3.000
 49M  H43   C3A  C2A   108.95  3.000
 49M  C4A   C3A  C2A   110.37  3.000
 49M  O3A   C3A  C2A   112.02  3.000
 49M  H44   O3A  C3A   108.56  3.000
 49M  H45   C4A  C5M   107.75  3.000
 49M  H45   C4A  O4A   111.00  3.000
 49M  C5M   C4A  O4A   109.12  3.000
 49M  H45   C4A  C3A   108.30  3.000
 49M  C5M   C4A  C3A   108.81  3.000
 49M  O4A   C4A  C3A   111.75  3.000
 49M  H46   O4A  C4A   107.78  3.000
 49M  H47   C5M  O6A   110.86  3.000
 49M  H47   C5M  C6A   107.44  3.000
 49M  O6A   C5M  C6A   108.23  3.000
 49M  H47   C5M  C4A   106.86  3.000
 49M  C6A   C5M  C4A   112.27  3.000
 49M  O6A   C5M  C4A   111.13  3.000
 49M  H49   C6A  H48   107.16  3.000
 49M  H49   C6A  O5A   111.60  3.000
 49M  H48   C6A  O5A   111.70  3.000
 49M  H49   C6A  C5M   109.79  3.000
 49M  H48   C6A  C5M   107.80  3.000
 49M  O5A   C6A  C5M   108.71  3.000
 49M  H50   O5A  C6A   108.02  3.000
 49M  C5M   O6A  C1A   114.37  3.000
 49M  H52   CAB  H51   105.40  3.000
 49M  H52   CAB  CAC   110.11  3.000
 49M  H51   CAB  CAC   109.84  3.000
 49M  H52   CAB  CAA   108.83  3.000
 49M  H51   CAB  CAA   107.98  3.000
 49M  CAC   CAB  CAA   114.29  3.000
 49M  H54   CAC  H53   106.35  3.000
 49M  H54   CAC  CAD   109.40  3.000
 49M  H53   CAC  CAD   109.45  3.000
 49M  H54   CAC  CAB   109.86  3.000
 49M  H53   CAC  CAB   109.94  3.000
 49M  CAD   CAC  CAB   111.70  3.000
 49M  H56   CAD  H55   105.93  3.000
 49M  H56   CAD  CAE   109.28  3.000
 49M  H55   CAD  CAE   109.24  3.000
 49M  H56   CAD  CAC   109.45  3.000
 49M  H55   CAD  CAC   109.37  3.000
 49M  CAE   CAD  CAC   113.31  3.000
 49M  H58   CAE  H57   106.04  3.000
 49M  H58   CAE  CAF   109.45  3.000
 49M  H57   CAE  CAF   109.45  3.000
 49M  H58   CAE  CAD   109.39  3.000
 49M  H57   CAE  CAD   109.41  3.000
 49M  CAF   CAE  CAD   112.88  3.000
 49M  H60   CAF  H59   105.91  3.000
 49M  H60   CAF  CAG   109.20  3.000
 49M  H59   CAF  CAG   109.23  3.000
 49M  H60   CAF  CAE   109.23  3.000
 49M  H59   CAF  CAE   109.28  3.000
 49M  CAG   CAF  CAE   113.70  3.000
 49M  H62   CAG  H61   106.02  3.000
 49M  H62   CAG  CAH   109.49  3.000
 49M  H61   CAG  CAH   109.43  3.000
 49M  H62   CAG  CAF   109.45  3.000
 49M  H61   CAG  CAF   109.38  3.000
 49M  CAH   CAG  CAF   112.85  3.000
 49M  H64   CAH  H63   105.88  3.000
 49M  H64   CAH  CAI   109.13  3.000
 49M  H63   CAH  CAI   109.23  3.000
 49M  H64   CAH  CAG   109.17  3.000
 49M  H63   CAH  CAG   109.29  3.000
 49M  CAI   CAH  CAG   113.84  3.000
 49M  H66   CAI  H65   106.02  3.000
 49M  H66   CAI  CAJ   109.53  3.000
 49M  H65   CAI  CAJ   109.43  3.000
 49M  H66   CAI  CAH   109.51  3.000
 49M  H65   CAI  CAH   109.36  3.000
 49M  CAJ   CAI  CAH   112.76  3.000
 49M  H68   CAJ  H67   105.86  3.000
 49M  H68   CAJ  CAK   109.10  3.000
 49M  H67   CAJ  CAK   109.24  3.000
 49M  H68   CAJ  CAI   109.10  3.000
 49M  H67   CAJ  CAI   109.30  3.000
 49M  CAK   CAJ  CAI   113.93  3.000
 49M  H70   CAK  H69   106.02  3.000
 49M  H70   CAK  CAL   109.53  3.000
 49M  H69   CAK  CAL   109.43  3.000
 49M  H70   CAK  CAJ   109.57  3.000
 49M  H69   CAK  CAJ   109.36  3.000
 49M  CAL   CAK  CAJ   112.71  3.000
 49M  H72   CAL  H71   105.84  3.000
 49M  H72   CAL  CAM   109.13  3.000
 49M  H71   CAL  CAM   109.25  3.000
 49M  H72   CAL  CAK   109.07  3.000
 49M  H71   CAL  CAK   109.30  3.000
 49M  CAM   CAL  CAK   113.94  3.000
 49M  H74   CAM  H73   106.01  3.000
 49M  H74   CAM  CAN   109.49  3.000
 49M  H73   CAM  CAN   109.42  3.000
 49M  H74   CAM  CAL   109.57  3.000
 49M  H73   CAM  CAL   109.37  3.000
 49M  CAN   CAM  CAL   112.76  3.000
 49M  H76   CAN  H75   105.86  3.000
 49M  H76   CAN  CAO   109.19  3.000
 49M  H75   CAN  CAO   109.25  3.000
 49M  H76   CAN  CAM   109.10  3.000
 49M  H75   CAN  CAM   109.29  3.000
 49M  CAO   CAN  CAM   113.85  3.000
 49M  H78   CAO  H77   106.00  3.000
 49M  H78   CAO  CAP   109.43  3.000
 49M  H77   CAO  CAP   109.41  3.000
 49M  H78   CAO  CAN   109.53  3.000
 49M  H77   CAO  CAN   109.36  3.000
 49M  CAP   CAO  CAN   112.88  3.000
 49M  H80   CAP  H79   105.88  3.000
 49M  H80   CAP  CAQ   109.24  3.000
 49M  H79   CAP  CAQ   109.26  3.000
 49M  H80   CAP  CAO   109.15  3.000
 49M  H79   CAP  CAO   109.31  3.000
 49M  CAQ   CAP  CAO   113.71  3.000
 49M  H82   CAQ  H81   105.98  3.000
 49M  H82   CAQ  CAR   109.40  3.000
 49M  H81   CAQ  CAR   109.40  3.000
 49M  H82   CAQ  CAP   109.47  3.000
 49M  H81   CAQ  CAP   109.35  3.000
 49M  CAR   CAQ  CAP   113.00  3.000
 49M  H84   CAR  H83   105.91  3.000
 49M  H84   CAR  CAS   109.27  3.000
 49M  H83   CAR  CAS   109.26  3.000
 49M  H84   CAR  CAQ   109.20  3.000
 49M  H83   CAR  CAQ   109.32  3.000
 49M  CAS   CAR  CAQ   113.59  3.000
 49M  H86   CAS  H85   105.98  3.000
 49M  H86   CAS  CAT   109.37  3.000
 49M  H85   CAS  CAT   109.38  3.000
 49M  H86   CAS  CAR   109.42  3.000
 49M  H85   CAS  CAR   109.33  3.000
 49M  CAT   CAS  CAR   113.11  3.000
 49M  H88   CAT  H87   105.93  3.000
 49M  H88   CAT  CAU   109.29  3.000
 49M  H87   CAT  CAU   109.27  3.000
 49M  H88   CAT  CAS   109.24  3.000
 49M  H87   CAT  CAS   109.33  3.000
 49M  CAU   CAT  CAS   113.50  3.000
 49M  H90   CAU  H89   105.97  3.000
 49M  H90   CAU  CAV   109.36  3.000
 49M  H89   CAU  CAV   109.37  3.000
 49M  H90   CAU  CAT   109.39  3.000
 49M  H89   CAU  CAT   109.31  3.000
 49M  CAV   CAU  CAT   113.18  3.000
 49M  H92   CAV  H91   105.94  3.000
 49M  H92   CAV  CAW   109.30  3.000
 49M  H91   CAV  CAW   109.28  3.000
 49M  H92   CAV  CAU   109.27  3.000
 49M  H91   CAV  CAU   109.35  3.000
 49M  CAW   CAV  CAU   113.43  3.000
 49M  H94   CAW  H93   105.97  3.000
 49M  H94   CAW  CAX   109.35  3.000
 49M  H93   CAW  CAX   109.36  3.000
 49M  H94   CAW  CAV   109.37  3.000
 49M  H93   CAW  CAV   109.30  3.000
 49M  CAX   CAW  CAV   113.23  3.000
 49M  H96   CAX  H95   105.95  3.000
 49M  H96   CAX  CAY   109.30  3.000
 49M  H95   CAX  CAY   109.29  3.000
 49M  H96   CAX  CAW   109.29  3.000
 49M  H95   CAX  CAW   109.35  3.000
 49M  CAY   CAX  CAW   113.38  3.000
 49M  H98   CAY  H97   105.97  3.000
 49M  H98   CAY  CAZ   109.35  3.000
 49M  H97   CAY  CAZ   109.35  3.000
 49M  H98   CAY  CAX   109.35  3.000
 49M  H97   CAY  CAX   109.30  3.000
 49M  CAZ   CAY  CAX   113.28  3.000
 49M  H100  CAZ  H99   105.95  3.000
 49M  H100  CAZ  CAY   109.35  3.000
 49M  H99   CAZ  CAY   109.31  3.000
 49M  H100  CAZ  C19   109.31  3.000
 49M  H99   CAZ  C19   109.31  3.000
 49M  CAY   CAZ  C19   113.34  3.000
 49M  H102  C20  H101  106.00  3.000
 49M  H102  C20  C21   109.59  3.000
 49M  H101  C20  C21   109.58  3.000
 49M  H102  C20  C19   109.26  3.000
 49M  H101  C20  C19   109.27  3.000
 49M  C21   C20  C19   112.91  3.000
 49M  H105  C21  H104  107.45  3.000
 49M  H105  C21  H103  107.63  3.000
 49M  H104  C21  H103  107.64  3.000
 49M  H105  C21  C20   111.14  3.000
 49M  H104  C21  C20   111.13  3.000
 49M  H103  C21  C20   111.66  3.000
 49M  CAB   CAA  N2    114.25  3.000
 49M  CAB   CAA  OAA   122.96  3.000
 49M  N2    CAA  OAA   122.77  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
 49M  CONST_01  OAA   CAA  N2   C2      0.00   0.0  0
 49M  CONST_02  CAB   CAA  N2   C2    180.00   0.0  0
 49M  CONST_03  H25   N2   CAA  OAA   180.00   0.0  0
 49M  Var_01    C1A   C1B  C1   C2   -172.70   0.0  2
 49M  Var_02    C9    C8   C7   C6   -179.61  30.0  3
 49M  Var_03    C7    C6   C5   C4    176.73  30.0  3
 49M  Var_04    C8    C7   C6   C5    179.14  30.0  3
 49M  Var_05    C12   C11  C10  C9    179.92  30.0  3
 49M  Var_06    C13   C12  C11  C10  -179.97  30.0  1
 49M  Var_07    C7    C8   C9   C10   179.65  30.0  1
 49M  Var_08    C14   C13  C12  C11  -179.94  30.0  1
 49M  Var_09    C8    C9   C10  C11  -179.78  30.0  3
 49M  Var_10    C15   C14  C13  C12  -179.98  30.0  1
 49M  Var_11    C16   C15  C14  C13  -179.87  30.0  1
 49M  Var_12    C17   C16  C15  C14  -179.96  30.0  1
 49M  Var_13    CAX   CAY  CAZ  C19   179.88  30.0  3
 49M  Var_14    CAC   CAB  CAA  OAA    -8.04  30.0  3
 49M  Var_15    CAD   CAC  CAB  CAA   179.28  30.0  3
 49M  Var_16    C18   C17  C16  C15  -179.77  30.0  1
 49M  Var_17    CAE   CAD  CAC  CAB  -179.53  30.0  3
 49M  Var_18    CAF   CAE  CAD  CAC   179.95  30.0  3
 49M  Var_19    CAG   CAF  CAE  CAD   179.91  30.0  2
 49M  Var_20    CAH   CAG  CAF  CAE  -179.75  30.0  3
 49M  Var_21    CAI   CAH  CAG  CAF   179.46  30.0  3
 49M  Var_22    CAJ   CAI  CAH  CAG  -179.46  30.0  3
 49M  Var_23    CAK   CAJ  CAI  CAH   179.15  30.0  1
 49M  Var_24    CAL   CAK  CAJ  CAI  -179.25  30.0  3
 49M  Var_25    CAM   CAL  CAK  CAJ   179.01  30.0  1
 49M  Var_26    CAN   CAM  CAL  CAK  -179.25  30.0  1
 49M  Var_27    CAO   CAN  CAM  CAL   179.24  30.0  3
 49M  Var_28    CAP   CAO  CAN  CAM  -179.40  30.0  3
 49M  Var_29    CAQ   CAP  CAO  CAN   179.49  30.0  3
 49M  Var_30    CAR   CAQ  CAP  CAO  -179.57  30.0  3
 49M  Var_31    CAS   CAR  CAQ  CAP   179.74  30.0  3
 49M  Var_32    CAT   CAS  CAR  CAQ  -179.70  30.0  1
 49M  Var_33    CAU   CAT  CAS  CAR   179.81  30.0  3
 49M  Var_34    CAV   CAU  CAT  CAS  -179.77  30.0  1
 49M  Var_35    CAW   CAV  CAU  CAT   179.84  30.0  3
 49M  Var_36    CAX   CAW  CAV  CAU  -179.78  30.0  1
 49M  Var_37    CAY   CAX  CAW  CAV   179.87  30.0  3
 49M  Var_38    CAZ   CAY  CAX  CAW  -179.78  30.0  1
 49M  Var_39    C20   C19  CAZ  CAY  -179.85  30.0  1
 49M  Var_40    C21   C20  C19  CAZ   179.93  30.0  1
 49M  Var_41    H35   C18  C17  C16   179.95  30.0  3
 49M  Var_42    H103  C21  C20  C19  -179.95  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
 49M  chir_01  C2   C3   C1   N2   positiv
 49M  chir_02  C4   O4   C3   C5   negativ
 49M  chir_03  C3   O3   C4   C2   positiv
 49M  chir_04  C1A  O6A  C1B  C2A  positiv
 49M  chir_05  C2A  O2A  C1A  C3A  negativ
 49M  chir_06  C3A  O3A  C2A  C4A  positiv
 49M  chir_07  C4A  O4A  C5M  C3A  negativ
 49M  chir_08  C5M  O6A  C4A  C6A  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
 49M  plan-1  C2   0.020
 49M  plan-1  OAA  0.020
 49M  plan-1  N2   0.020
 49M  plan-1  CAB  0.020
 49M  plan-1  H25  0.020
 49M  plan-1  CAA  0.020
 49M  plan-2  C2   0.020
 49M  plan-2  C1   0.020
 49M  plan-2  C1B  0.020
 49M  plan-2  C1A  0.020
 49M  plan-2  H38  0.020
 49M  plan-2  H39  0.020

