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
CLA CLA 'CHLOROPHYLL A' ligand 137 65 .
2012-08-07 2012-08-09
;
Edited copy of eLBOW output using Chemical Components and AM1
;
#
data_comp_CLA
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CLA         MG     MG  MG    .         -3.7680    3.3304    2.5227
CLA         CHA    C   CR6   .         -1.3388    3.2081    4.9428
CLA         CHB    C   CR16  .         -1.3812    3.2889    0.1612
CLA         CHC    C   CR16  .         -6.2409    3.5140    0.1528
CLA         CHD    C   CR16  .         -6.2065    3.4319    5.0490
CLA         NA     N   N     .         -1.6455    3.2872    2.5591
CLA         C1A    C   CR56  .         -0.8560    3.2345    3.6070
CLA         C2A    C   CR15  .          0.4819    3.0416    3.2139
CLA         C3A    C   CR15  .          0.4482    3.2154    1.8179
CLA         C4A    C   CR56  .         -0.9409    3.2376    1.5125
CLA         CMA    C   CH3   .          1.0837    4.3592    1.4228
CLA         CAA    C   CH2   .          0.9054    1.7940    3.5657
CLA         CBA    C   CH2   .          2.3915    1.5941    3.2559
CLA         CGA    C   C     .          2.8301    0.1911    3.6749
CLA         O1A    O   O     .          2.6950   -0.3648    4.7699
CLA         O2A    O   O2    .          3.5019   -0.4948    2.6589
CLA         NB     N   N     .         -3.7929    3.3990    0.5347
CLA         C1B    C   CR56  .         -2.7187    3.3619   -0.2571
CLA         C2B    C   CR5   .         -3.1478    3.4036   -1.7013
CLA         C3B    C   CR5   .         -4.5126    3.4589   -1.7067
CLA         C4B    C   CR56  .         -4.9561    3.4642   -0.2848
CLA         CMB    C   CH3   .         -2.2049    3.3819   -2.8203
CLA         CAB    C   C1    .         -5.4399    3.5395   -2.8231
CLA         CBB    C   C2    .         -6.7669    3.5877   -2.7074
CLA         NC     N   N     .         -5.8463    3.4670    2.6038
CLA         C1C    C   CR56  .         -6.6624    3.5168    1.5053
CLA         C2C    C   CR5   .         -8.0558    3.5572    1.9253
CLA         C3C    C   CR5   .         -8.0511    3.5722    3.3140
CLA         C4C    C   CR56  .         -6.6518    3.4766    3.7315
CLA         CMC    C   CH3   .         -9.2024    3.6442    1.0168
CLA         CAC    C   CH2   .         -9.2300    3.5597    4.2067
CLA         CBC    C   CH3   .         -9.9078    4.9018    4.2843
CLA         ND     N   N     .         -3.8224    3.3330    4.5230
CLA         C1D    C   CR56  .         -4.8816    3.3603    5.4417
CLA         C2D    C   CR5   .         -4.3400    3.3162    6.7693
CLA         C3D    C   CR5   .         -2.9518    3.2541    6.6204
CLA         C4D    C   CR56  .         -2.7010    3.2632    5.2337
CLA         CMD    C   CH3   .         -5.1400    3.3314    7.9980
CLA         CAD    C   C     .         -1.6986    3.1712    7.2720
CLA         OBD    O   O     .         -1.4464    3.1505    8.4736
CLA         CBD    C   CH1   .         -0.6508    3.1832    6.2123
CLA         CGD    C   C     .          0.1876    4.2070    6.3433
CLA         O1D    O   O     .          1.1142    4.5272    5.5916
CLA         O2D    O   O2    .         -0.0431    4.9771    7.4566
CLA         CED    C   CH3   .          0.7756    6.1471    7.6466
CLA         C1     C   CH2   .          3.9169   -1.8790    2.9617
CLA         C2     C   C1    .          4.7118   -2.3658    1.7753
CLA         C3     C   C     .          5.2736   -3.6180    1.7221
CLA         C4     C   CH3   .          5.1313   -4.5936    2.8347
CLA         C5     C   CH2   .          6.0993   -4.0495    0.5309
CLA         C6     C   CH2   .          5.5505   -5.3103   -0.1428
CLA         C7     C   CH2   .          6.2201   -5.5358   -1.5000
CLA         C8     C   CH1   .          5.9305   -6.8184   -2.0285
CLA         C9     C   CH3   .          6.8345   -7.7759   -1.5344
CLA         C10    C   CH2   .          5.9531   -6.8037   -3.4552
CLA         C11    C   CH2   .          4.6308   -6.3013   -4.0336
CLA         C12    C   CH2   .          4.7123   -6.0992   -5.5516
CLA         C13    C   CH1   .          3.4561   -5.6711   -6.0884
CLA         C14    C   CH3   .          2.5700   -6.7535   -6.2243
CLA         C15    C   CH2   .          3.6191   -4.9982   -7.3402
CLA         C16    C   CH2   .          2.6165   -3.8576   -7.4888
CLA         C17    C   CH2   .          2.6292   -3.2780   -8.8963
CLA         C18    C   CH1   .          1.8548   -1.9603   -8.9749
CLA         C19    C   CH3   .          2.7149   -0.7960   -8.5280
CLA         C20    C   CH3   .          1.3472   -1.7241  -10.3858
CLA         HHB    H   HCR6  .         -0.6165    3.2693   -0.6307
CLA         HHC    H   HCR6  .         -7.0429    3.5691   -0.5891
CLA         HHD    H   HCR6  .         -6.9777    3.4532    5.8462
CLA         H2A    H   HCR5  .          1.1344    3.8206    3.7019
CLA         H3A    H   HCR5  .          0.9104    2.3325    1.2990
CLA        HMA1    H   HCH3  .          0.8030    5.2218    2.0812
CLA        HMA2    H   HCH3  .          2.1950    4.2160    1.4800
CLA        HMA3    H   HCH3  .          0.8075    4.6142    0.3662
CLA        HAA1    H   HCH2  .          0.2993    1.0218    3.0238
CLA        HAA2    H   HCH2  .          0.7381    1.6359    4.6637
CLA        HBA1    H   HCH2  .          2.5930    1.7473    2.1598
CLA        HBA2    H   HCH2  .          3.0159    2.3357    3.8350
CLA        HMB1    H   HCH3  .         -1.5360    2.4812   -2.7516
CLA        HMB2    H   HCH3  .         -2.7479    3.3449   -3.8040
CLA        HMB3    H   HCH3  .         -1.5545    4.3023   -2.8047
CLA         HAB    H   H     .         -4.9563    3.5897   -3.8230
CLA        HBB1    H   H     .         -7.4285    3.6549   -3.5927
CLA        HBB2    H   H     .         -7.2824    3.5413   -1.7454
CLA        HMC1    H   HCH3  .        -10.1669    3.6703    1.5934
CLA        HMC2    H   HCH3  .         -9.2272    2.7564    0.3266
CLA        HMC3    H   HCH3  .         -9.1420    4.5748    0.3872
CLA        HAC1    H   HCH2  .         -8.9322    3.2297    5.2428
CLA        HAC2    H   HCH2  .         -9.9689    2.7942    3.8212
CLA        HBC1    H   HCH3  .        -10.8398    4.8279    4.9103
CLA        HBC2    H   HCH3  .         -9.2293    5.6609    4.7415
CLA        HBC3    H   HCH3  .        -10.1933    5.2557    3.2578
CLA        HMD1    H   HCH3  .         -4.4789    3.4319    8.9037
CLA        HMD2    H   HCH3  .         -5.7254    2.3783    8.0925
CLA        HMD3    H   HCH3  .         -5.8651    4.1851    7.9832
CLA         HBD    H   HCH1  .         -0.0409    2.2420    6.3232
CLA        HED1    H   HCH3  .          0.7612    6.3089    8.7611
CLA        HED2    H   HCH3  .          0.2970    7.0045    7.1042
CLA        HED3    H   HCH3  .          1.8187    5.9817    7.2752
CLA         H11    H   HCH2  .          4.5298   -1.8769    3.9065
CLA         H12    H   HCH2  .          2.9907   -2.4993    3.1306
CLA         H2     H   H     .          4.8342   -1.6386    0.9519
CLA         H41    H   HCH3  .          5.7849   -5.4962    2.6775
CLA         H42    H   HCH3  .          4.0615   -4.9387    2.9136
CLA         H43    H   HCH3  .          5.4143   -4.1199    3.8122
CLA         H51    H   HCH2  .          7.1539   -4.2436    0.8766
CLA         H52    H   HCH2  .          6.1472   -3.2199   -0.2240
CLA         H61    H   HCH2  .          4.4378   -5.2142   -0.2848
CLA         H62    H   HCH2  .          5.7246   -6.2047    0.5245
CLA         H71    H   HCH2  .          5.8680   -4.7436   -2.2136
CLA         H72    H   HCH2  .          7.3321   -5.4144   -1.4000
CLA         H8     H   HCH1  .          4.8945   -7.1139   -1.6993
CLA         H91    H   HCH3  .          6.8300   -7.7743   -0.4125
CLA         H92    H   HCH3  .          6.5526   -8.8017   -1.8900
CLA         H93    H   HCH3  .          7.8789   -7.5513   -1.8861
CLA        H101    H   HCH2  .          6.1491   -7.8454   -3.8372
CLA        H102    H   HCH2  .          6.7979   -6.1569   -3.8104
CLA        H111    H   HCH2  .          3.8142   -7.0384   -3.7924
CLA        H112    H   HCH2  .          4.3516   -5.3317   -3.5452
CLA        H121    H   HCH2  .          5.5009   -5.3293   -5.7725
CLA        H122    H   HCH2  .          5.0336   -7.0567   -6.0496
CLA         H13    H   HCH1  .          3.0051   -4.9418   -5.3574
CLA        H141    H   HCH3  .          3.0028   -7.5373   -6.8995
CLA        H142    H   HCH3  .          2.3643   -7.2214   -5.2275
CLA        H143    H   HCH3  .          1.5953   -6.4037   -6.6640
CLA        H151    H   HCH2  .          4.6588   -4.5809   -7.4250
CLA        H152    H   HCH2  .          3.4899   -5.7292   -8.1864
CLA        H161    H   HCH2  .          1.5806   -4.2294   -7.2470
CLA        H162    H   HCH2  .          2.8601   -3.0519   -6.7439
CLA        H171    H   HCH2  .          3.6894   -3.1109   -9.2318
CLA        H172    H   HCH2  .          2.1724   -4.0251   -9.6048
CLA         H18    H   HCH1  .          0.9650   -2.0283   -8.2872
CLA        H191    H   HCH3  .          2.1134    0.1496   -8.5134
CLA        H192    H   HCH3  .          3.1192   -0.9777   -7.4972
CLA        H193    H   HCH3  .          3.5780   -0.6550   -9.2268
CLA        H201    H   HCH3  .          2.1982   -1.7133  -11.1141
CLA        H202    H   HCH3  .          0.8132   -0.7371  -10.4470
CLA        H203    H   HCH3  .          0.6321   -2.5351  -10.6869
#
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
CLA   MG      NA    single        2.089 0.02
CLA   MG      NB    single        2.013 0.02
CLA   MG      NC    single        2.088 0.02
CLA   MG      ND    single        2.022 0.02
CLA   CHA     C1A   aromatic      1.367 0.02
CLA   CHA     C4D   aromatic      1.432 0.02
CLA   CHA     CBD   single        1.512 0.02
CLA   CHB     C4A   aromatic      1.384 0.02
CLA   CHB     C1B   aromatic      1.408 0.02
CLA   CHB     HHB   single        1.102 0.02
CLA   CHC     C4B   aromatic      1.363 0.02
CLA   CHC     C1C   aromatic      1.427 0.02
CLA   CHC     HHC   single        1.104 0.02
CLA   CHD     C4C   aromatic      1.408 0.02
CLA   CHD     C1D   aromatic      1.381 0.02
CLA   CHD     HHD   single        1.106 0.02
CLA   NA      C1A   aromatic      1.401 0.02
CLA   NA      C4A   aromatic      1.370 0.02
CLA   C1A     C2A   single        1.526 0.02
CLA   C2A     C3A   single        1.549 0.02
CLA   C2A     CAA   single        1.518 0.02
CLA   C2A     H2A   single        1.125 0.02
CLA   C3A     C4A   single        1.532 0.02
CLA   C3A     CMA   single        1.508 0.02
CLA   C3A     H3A   single        1.123 0.02
CLA   CMA    HMA1   single        1.117 0.02
CLA   CMA    HMA2   single        1.118 0.02
CLA   CMA    HMA3   single        1.118 0.02
CLA   CAA     CBA   single        1.515 0.02
CLA   CAA    HAA1   single        1.122 0.02
CLA   CAA    HAA2   single        1.123 0.02
CLA   CBA     CGA   single        1.498 0.02
CLA   CBA    HBA1   single        1.122 0.02
CLA   CBA    HBA2   single        1.123 0.02
CLA   CGA     O1A   double        1.233 0.02
CLA   CGA     O2A   single        1.367 0.02
CLA   O2A     C1    single        1.442 0.02
CLA   NB      C1B   aromatic      1.359 0.02
CLA   NB      C4B   aromatic      1.415 0.02
CLA   C1B     C2B   aromatic      1.492 0.02
CLA   C2B     C3B   aromatic      1.377 0.02
CLA   C2B     CMB   single        1.462 0.02
CLA   C3B     C4B   aromatic      1.491 0.02
CLA   C3B     CAB   single        1.439 0.02
CLA   CMB    HMB1   single        1.121 0.02
CLA   CMB    HMB2   single        1.119 0.02
CLA   CMB    HMB3   single        1.121 0.02
CLA   CAB     CBB   double        1.335 0.02
CLA   CAB     HAB   single        1.107 0.02
CLA   CBB    HBB1   single        1.098 0.02
CLA   CBB    HBB2   single        1.099 0.02
CLA   NC      C1C   aromatic      1.370 0.02
CLA   NC      C4C   aromatic      1.398 0.02
CLA   C1C     C2C   aromatic      1.459 0.02
CLA   C2C     C3C   aromatic      1.396 0.02
CLA   C2C     CMC   single        1.464 0.02
CLA   C3C     C4C   aromatic      1.460 0.02
CLA   C3C     CAC   single        1.472 0.02
CLA   CMC    HMC1   single        1.119 0.02
CLA   CMC    HMC2   single        1.120 0.02
CLA   CMC    HMC3   single        1.119 0.02
CLA   CAC     CBC   single        1.511 0.02
CLA   CAC    HAC1   single        1.123 0.02
CLA   CAC    HAC2   single        1.126 0.02
CLA   CBC    HBC1   single        1.116 0.02
CLA   CBC    HBC2   single        1.116 0.02
CLA   CBC    HBC3   single        1.117 0.02
CLA   ND      C1D   aromatic      1.421 0.02
CLA   ND      C4D   aromatic      1.333 0.02
CLA   C1D     C2D   aromatic      1.483 0.02
CLA   C2D     C3D   aromatic      1.385 0.02
CLA   C2D     CMD   single        1.462 0.02
CLA   C3D     C4D   aromatic      1.477 0.02
CLA   C3D     CAD   single        1.454 0.02
CLA   CMD    HMD1   single        1.120 0.02
CLA   CMD    HMD2   single        1.121 0.02
CLA   CMD    HMD3   single        1.119 0.02
CLA   CAD     OBD   double        1.227 0.02
CLA   CAD     CBD   single        1.563 0.02
CLA   CBD     CGD   single        1.505 0.02
CLA   CBD     HBD   single        1.126 0.02
CLA   CGD     O1D   double        1.235 0.02
CLA   CGD     O2D   single        1.363 0.02
CLA   O2D     CED   single        1.429 0.02
CLA   CED    HED1   single        1.118 0.02
CLA   CED    HED2   single        1.118 0.02
CLA   CED    HED3   single        1.117 0.02
CLA   C1      C2    single        1.484 0.02
CLA   C1      H11   single        1.124 0.02
CLA   C1      H12   single        1.124 0.02
CLA   C2      C3    double        1.343 0.02
CLA   C2      H2    single        1.102 0.02
CLA   C3      C4    single        1.482 0.02
CLA   C3      C5    single        1.490 0.02
CLA   C4      H41   single        1.118 0.02
CLA   C4      H42   single        1.120 0.02
CLA   C4      H43   single        1.120 0.02
CLA   C5      C6    single        1.517 0.02
CLA   C5      H51   single        1.124 0.02
CLA   C5      H52   single        1.124 0.02
CLA   C6      C7    single        1.515 0.02
CLA   C6      H61   single        1.122 0.02
CLA   C6      H62   single        1.122 0.02
CLA   C7      C8    single        1.524 0.02
CLA   C7      H71   single        1.122 0.02
CLA   C7      H72   single        1.122 0.02
CLA   C8      C9    single        1.515 0.02
CLA   C8      C10   single        1.524 0.02
CLA   C8      H8    single        1.127 0.02
CLA   C9      H91   single        1.117 0.02
CLA   C9      H92   single        1.116 0.02
CLA   C9      H93   single        1.117 0.02
CLA   C10     C11   single        1.513 0.02
CLA   C10    H101   single        1.122 0.02
CLA   C10    H102   single        1.121 0.02
CLA   C11     C12   single        1.515 0.02
CLA   C11    H111   single        1.121 0.02
CLA   C11    H112   single        1.122 0.02
CLA   C12     C13   single        1.523 0.02
CLA   C12    H121   single        1.122 0.02
CLA   C12    H122   single        1.121 0.02
CLA   C13     C14   single        1.515 0.02
CLA   C13     C15   single        1.525 0.02
CLA   C13     H13   single        1.128 0.02
CLA   C14    H141   single        1.117 0.02
CLA   C14    H142   single        1.116 0.02
CLA   C14    H143   single        1.117 0.02
CLA   C15     C16   single        1.515 0.02
CLA   C15    H151   single        1.122 0.02
CLA   C15    H152   single        1.122 0.02
CLA   C16     C17   single        1.514 0.02
CLA   C16    H161   single        1.122 0.02
CLA   C16    H162   single        1.122 0.02
CLA   C17     C18   single        1.523 0.02
CLA   C17    H171   single        1.122 0.02
CLA   C17    H172   single        1.122 0.02
CLA   C18     C19   single        1.515 0.02
CLA   C18     C20   single        1.514 0.02
CLA   C18     H18   single        1.127 0.02
CLA   C19    H191   single        1.117 0.02
CLA   C19    H192   single        1.116 0.02
CLA   C19    H193   single        1.117 0.02
CLA   C20    H201   single        1.116 0.02
CLA   C20    H202   single        1.117 0.02
CLA   C20    H203   single        1.117 0.02
#
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
CLA   ND      MG      NC           86.27 3.0
CLA   ND      MG      NB          176.90 3.0
CLA   NC      MG      NB           91.30 3.0
CLA   ND      MG      NA           90.74 3.0
CLA   NC      MG      NA          175.73 3.0
CLA   NB      MG      NA           91.79 3.0
CLA   CBD     CHA     C4D         106.43 3.0
CLA   CBD     CHA     C1A         131.70 3.0
CLA   C4D     CHA     C1A         121.80 3.0
CLA   HHB     CHB     C1B         116.63 3.0
CLA   HHB     CHB     C4A         117.88 3.0
CLA   C1B     CHB     C4A         125.49 3.0
CLA   HHC     CHC     C1C         115.39 3.0
CLA   HHC     CHC     C4B         118.44 3.0
CLA   C1C     CHC     C4B         126.17 3.0
CLA   HHD     CHD     C1D         117.52 3.0
CLA   HHD     CHD     C4C         117.18 3.0
CLA   C1D     CHD     C4C         125.30 3.0
CLA   C4A     NA      C1A         109.51 3.0
CLA   C4A     NA      MG          122.75 3.0
CLA   C1A     NA      MG          127.73 3.0
CLA   C2A     C1A     NA          111.16 3.0
CLA   C2A     C1A     CHA         125.78 3.0
CLA   NA      C1A     CHA         123.05 3.0
CLA   H2A     C2A     CAA         110.13 3.0
CLA   H2A     C2A     C3A         111.18 3.0
CLA   CAA     C2A     C3A         112.02 3.0
CLA   H2A     C2A     C1A         109.75 3.0
CLA   CAA     C2A     C1A         110.32 3.0
CLA   C3A     C2A     C1A         103.25 3.0
CLA   H3A     C3A     CMA         109.67 3.0
CLA   H3A     C3A     C4A         108.59 3.0
CLA   CMA     C3A     C4A         112.13 3.0
CLA   H3A     C3A     C2A         110.78 3.0
CLA   CMA     C3A     C2A         112.13 3.0
CLA   C4A     C3A     C2A         103.38 3.0
CLA   C3A     C4A     NA          111.91 3.0
CLA   C3A     C4A     CHB         120.43 3.0
CLA   NA      C4A     CHB         127.66 3.0
CLA  HMA3     CMA    HMA2         108.73 3.0
CLA  HMA3     CMA    HMA1         108.46 3.0
CLA  HMA2     CMA    HMA1         108.45 3.0
CLA  HMA3     CMA     C3A         110.39 3.0
CLA  HMA2     CMA     C3A         109.79 3.0
CLA  HMA1     CMA     C3A         110.97 3.0
CLA  HAA2     CAA    HAA1         107.20 3.0
CLA  HAA2     CAA     CBA         108.95 3.0
CLA  HAA1     CAA     CBA         109.73 3.0
CLA  HAA2     CAA     C2A         109.59 3.0
CLA  HAA1     CAA     C2A         109.76 3.0
CLA   CBA     CAA     C2A         111.52 3.0
CLA  HBA2     CBA    HBA1         108.12 3.0
CLA  HBA2     CBA     CGA         107.67 3.0
CLA  HBA1     CBA     CGA         109.93 3.0
CLA  HBA2     CBA     CAA         110.32 3.0
CLA  HBA1     CBA     CAA         110.66 3.0
CLA   CGA     CBA     CAA         110.07 3.0
CLA   O2A     CGA     O1A         118.44 3.0
CLA   O2A     CGA     CBA         112.89 3.0
CLA   O1A     CGA     CBA         128.67 3.0
CLA   C1      O2A     CGA         116.42 3.0
CLA   C4B     NB      C1B         108.39 3.0
CLA   C4B     NB      MG          125.83 3.0
CLA   C1B     NB      MG          125.77 3.0
CLA   C2B     C1B     NB          109.70 3.0
CLA   C2B     C1B     CHB         123.88 3.0
CLA   NB      C1B     CHB         126.41 3.0
CLA   CMB     C2B     C3B         129.86 3.0
CLA   CMB     C2B     C1B         123.28 3.0
CLA   C3B     C2B     C1B         106.85 3.0
CLA   CAB     C3B     C4B         122.79 3.0
CLA   CAB     C3B     C2B         130.02 3.0
CLA   C4B     C3B     C2B         107.18 3.0
CLA   C3B     C4B     NB          107.86 3.0
CLA   C3B     C4B     CHC         126.04 3.0
CLA   NB      C4B     CHC         126.10 3.0
CLA  HMB3     CMB    HMB2         108.52 3.0
CLA  HMB3     CMB    HMB1         108.05 3.0
CLA  HMB2     CMB    HMB1         108.34 3.0
CLA  HMB3     CMB     C2B         110.43 3.0
CLA  HMB2     CMB     C2B         110.99 3.0
CLA  HMB1     CMB     C2B         110.42 3.0
CLA   HAB     CAB     CBB         120.67 3.0
CLA   HAB     CAB     C3B         114.60 3.0
CLA   CBB     CAB     C3B         124.73 3.0
CLA  HBB2     CBB    HBB1         115.13 3.0
CLA  HBB2     CBB     CAB         122.98 3.0
CLA  HBB1     CBB     CAB         121.88 3.0
CLA   C4C     NC      C1C         107.79 3.0
CLA   C4C     NC      MG          127.77 3.0
CLA   C1C     NC      MG          124.40 3.0
CLA   C2C     C1C     NC          109.87 3.0
CLA   C2C     C1C     CHC         124.03 3.0
CLA   NC      C1C     CHC         126.08 3.0
CLA   CMC     C2C     C3C         128.48 3.0
CLA   CMC     C2C     C1C         124.86 3.0
CLA   C3C     C2C     C1C         106.65 3.0
CLA   CAC     C3C     C4C         126.16 3.0
CLA   CAC     C3C     C2C         127.02 3.0
CLA   C4C     C3C     C2C         106.81 3.0
CLA   C3C     C4C     NC          108.87 3.0
CLA   C3C     C4C     CHD         125.29 3.0
CLA   NC      C4C     CHD         125.84 3.0
CLA  HMC3     CMC    HMC2         108.09 3.0
CLA  HMC3     CMC    HMC1         108.30 3.0
CLA  HMC2     CMC    HMC1         108.31 3.0
CLA  HMC3     CMC     C2C         110.74 3.0
CLA  HMC2     CMC     C2C         110.54 3.0
CLA  HMC1     CMC     C2C         110.78 3.0
CLA  HAC2     CAC    HAC1         106.72 3.0
CLA  HAC2     CAC     CBC         109.07 3.0
CLA  HAC1     CAC     CBC         109.41 3.0
CLA  HAC2     CAC     C3C         108.71 3.0
CLA  HAC1     CAC     C3C         110.29 3.0
CLA   CBC     CAC     C3C         112.47 3.0
CLA  HBC3     CBC    HBC2         108.34 3.0
CLA  HBC3     CBC    HBC1         108.59 3.0
CLA  HBC2     CBC    HBC1         108.67 3.0
CLA  HBC3     CBC     CAC         110.42 3.0
CLA  HBC2     CBC     CAC         110.71 3.0
CLA  HBC1     CBC     CAC         110.05 3.0
CLA   C4D     ND      C1D         106.79 3.0
CLA   C4D     ND      MG          120.78 3.0
CLA   C1D     ND      MG          132.32 3.0
CLA   C2D     C1D     ND          108.87 3.0
CLA   C2D     C1D     CHD         128.63 3.0
CLA   ND      C1D     CHD         122.45 3.0
CLA   CMD     C2D     C3D         129.13 3.0
CLA   CMD     C2D     C1D         124.61 3.0
CLA   C3D     C2D     C1D         106.25 3.0
CLA   CAD     C3D     C4D         107.43 3.0
CLA   CAD     C3D     C2D         146.32 3.0
CLA   C4D     C3D     C2D         106.16 3.0
CLA   C3D     C4D     ND          111.92 3.0
CLA   C3D     C4D     CHA         112.48 3.0
CLA   ND      C4D     CHA         135.50 3.0
CLA  HMD3     CMD    HMD2         108.09 3.0
CLA  HMD3     CMD    HMD1         108.83 3.0
CLA  HMD2     CMD    HMD1         108.32 3.0
CLA  HMD3     CMD     C2D         110.49 3.0
CLA  HMD2     CMD     C2D         110.26 3.0
CLA  HMD1     CMD     C2D         110.78 3.0
CLA   CBD     CAD     OBD         123.48 3.0
CLA   CBD     CAD     C3D         107.10 3.0
CLA   OBD     CAD     C3D         129.33 3.0
CLA   HBD     CBD     CGD         107.32 3.0
CLA   HBD     CBD     CAD         108.00 3.0
CLA   CGD     CBD     CAD         112.06 3.0
CLA   HBD     CBD     CHA         111.34 3.0
CLA   CGD     CBD     CHA         111.76 3.0
CLA   CAD     CBD     CHA         106.35 3.0
CLA   O2D     CGD     O1D         118.28 3.0
CLA   O2D     CGD     CBD         113.93 3.0
CLA   O1D     CGD     CBD         127.77 3.0
CLA   CED     O2D     CGD         117.79 3.0
CLA  HED3     CED    HED2         110.49 3.0
CLA  HED3     CED    HED1         111.19 3.0
CLA  HED2     CED    HED1         111.30 3.0
CLA  HED3     CED     O2D         111.45 3.0
CLA  HED2     CED     O2D         108.33 3.0
CLA  HED1     CED     O2D         103.89 3.0
CLA   H12     C1      H11         108.81 3.0
CLA   H12     C1      C2          111.91 3.0
CLA   H11     C1      C2          111.93 3.0
CLA   H12     C1      O2A         108.40 3.0
CLA   H11     C1      O2A         108.86 3.0
CLA   C2      C1      O2A         106.82 3.0
CLA   H2      C2      C3          121.74 3.0
CLA   H2      C2      C1          115.61 3.0
CLA   C3      C2      C1          122.64 3.0
CLA   C5      C3      C4          117.04 3.0
CLA   C5      C3      C2          120.95 3.0
CLA   C4      C3      C2          122.00 3.0
CLA   H43     C4      H42         107.91 3.0
CLA   H43     C4      H41         108.28 3.0
CLA   H42     C4      H41         108.39 3.0
CLA   H43     C4      C3          110.55 3.0
CLA   H42     C4      C3          110.13 3.0
CLA   H41     C4      C3          111.48 3.0
CLA   H52     C5      H51         107.10 3.0
CLA   H52     C5      C6          109.17 3.0
CLA   H51     C5      C6          109.21 3.0
CLA   H52     C5      C3          110.03 3.0
CLA   H51     C5      C3          108.58 3.0
CLA   C6      C5      C3          112.60 3.0
CLA   H62     C6      H61         107.13 3.0
CLA   H62     C6      C7          109.87 3.0
CLA   H61     C6      C7          109.46 3.0
CLA   H62     C6      C5          109.68 3.0
CLA   H61     C6      C5          109.81 3.0
CLA   C7      C6      C5          110.82 3.0
CLA   H72     C7      H71         106.93 3.0
CLA   H72     C7      C8          109.48 3.0
CLA   H71     C7      C8          109.71 3.0
CLA   H72     C7      C6          109.80 3.0
CLA   H71     C7      C6          108.81 3.0
CLA   C8      C7      C6          111.99 3.0
CLA   H8      C8      C10         108.23 3.0
CLA   H8      C8      C9          108.24 3.0
CLA   C10     C8      C9          110.21 3.0
CLA   H8      C8      C7          108.62 3.0
CLA   C10     C8      C7          110.91 3.0
CLA   C9      C8      C7          110.55 3.0
CLA   H93     C9      H92         108.46 3.0
CLA   H93     C9      H91         108.45 3.0
CLA   H92     C9      H91         108.51 3.0
CLA   H93     C9      C8          110.57 3.0
CLA   H92     C9      C8          110.48 3.0
CLA   H91     C9      C8          110.32 3.0
CLA  H102     C10    H101         107.14 3.0
CLA  H102     C10     C11         110.02 3.0
CLA  H101     C10     C11         109.03 3.0
CLA  H102     C10     C8          109.54 3.0
CLA  H101     C10     C8          109.42 3.0
CLA   C11     C10     C8          111.58 3.0
CLA  H112     C11    H111         106.99 3.0
CLA  H112     C11     C12         109.30 3.0
CLA  H111     C11     C12         109.70 3.0
CLA  H112     C11     C10         109.60 3.0
CLA  H111     C11     C10         109.34 3.0
CLA   C12     C11     C10         111.80 3.0
CLA  H122     C12    H121         107.17 3.0
CLA  H122     C12     C13         109.81 3.0
CLA  H121     C12     C13         109.71 3.0
CLA  H122     C12     C11         109.93 3.0
CLA  H121     C12     C11         108.79 3.0
CLA   C13     C12     C11         111.33 3.0
CLA   H13     C13     C15         108.19 3.0
CLA   H13     C13     C14         108.17 3.0
CLA   C15     C13     C14         110.31 3.0
CLA   H13     C13     C12         107.72 3.0
CLA   C15     C13     C12         111.44 3.0
CLA   C14     C13     C12         110.89 3.0
CLA  H143     C14    H142         108.56 3.0
CLA  H143     C14    H141         108.44 3.0
CLA  H142     C14    H141         108.36 3.0
CLA  H143     C14     C13         110.19 3.0
CLA  H142     C14     C13         110.56 3.0
CLA  H141     C14     C13         110.67 3.0
CLA  H152     C15    H151         106.89 3.0
CLA  H152     C15     C16         109.69 3.0
CLA  H151     C15     C16         108.88 3.0
CLA  H152     C15     C13         109.82 3.0
CLA  H151     C15     C13         110.28 3.0
CLA   C16     C15     C13         111.19 3.0
CLA  H162     C16    H161         107.06 3.0
CLA  H162     C16     C17         109.75 3.0
CLA  H161     C16     C17         109.39 3.0
CLA  H162     C16     C15         109.22 3.0
CLA  H161     C16     C15         109.64 3.0
CLA   C17     C16     C15         111.67 3.0
CLA  H172     C17    H171         107.05 3.0
CLA  H172     C17     C18         109.51 3.0
CLA  H171     C17     C18         109.48 3.0
CLA  H172     C17     C16         109.01 3.0
CLA  H171     C17     C16         109.90 3.0
CLA   C18     C17     C16         111.77 3.0
CLA   H18     C18     C20         108.22 3.0
CLA   H18     C18     C19         108.35 3.0
CLA   C20     C18     C19         110.17 3.0
CLA   H18     C18     C17         108.43 3.0
CLA   C20     C18     C17         110.54 3.0
CLA   C19     C18     C17         111.05 3.0
CLA  H193     C19    H192         108.41 3.0
CLA  H193     C19    H191         108.40 3.0
CLA  H192     C19    H191         108.55 3.0
CLA  H193     C19     C18         110.53 3.0
CLA  H192     C19     C18         110.55 3.0
CLA  H191     C19     C18         110.33 3.0
CLA  H203     C20    H202         108.50 3.0
CLA  H203     C20    H201         108.47 3.0
CLA  H202     C20    H201         108.48 3.0
CLA  H203     C20     C18         110.48 3.0
CLA  H202     C20     C18         110.27 3.0
CLA  H201     C20     C18         110.59 3.0
#
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
CLA CONST_01   NB      C4A     NA      CHB           0.00   0.0 0
CLA CONST_02   C1B     NB      C4A     NA          180.00   0.0 0
CLA CONST_03   CHB     MG      C1B     NB          180.00   0.0 0
CLA CONST_04   NA      CHB     MG      C1B         180.00   0.0 0
CLA CONST_05   ND      C1A     NA      CHA           0.00   0.0 0
CLA CONST_06   C4D     ND      C1A     NA          180.00   0.0 0
CLA CONST_07   CHA     MG      C4D     ND          180.00   0.0 0
CLA CONST_08   NA      CHA     MG      C4D         180.00   0.0 0
CLA CONST_09   NC      C4B     NB      CHC           0.00   0.0 0
CLA CONST_10   C1C     NC      C4B     NB          180.00   0.0 0
CLA CONST_11   CHC     MG      C1C     NC          180.00   0.0 0
CLA CONST_12   NB      CHC     MG      C1C         180.00   0.0 0
CLA CONST_13   ND      C4C     NC      CHD           0.00   0.0 0
CLA CONST_14   C1D     ND      C4C     NC          180.00   0.0 0
CLA CONST_15   CHD     MG      C1D     ND          180.00   0.0 0
CLA CONST_16   NC      CHD     MG      C1D         180.00   0.0 0
CLA CONST_17   C3B     C2B     C1B     NB            0.00   0.0 0
CLA CONST_18   C4B     C3B     C2B     C1B           0.00   0.0 0
CLA CONST_19   NB      C4B     C3B     C2B           0.00   0.0 0
CLA CONST_20   C1B     NB      C4B     C3B           0.00   0.0 0
CLA CONST_21   C2B     C1B     NB      C4B           0.00   0.0 0
CLA CONST_22   C3C     C2C     C1C     NC            0.00   0.0 0
CLA CONST_23   C4C     C3C     C2C     C1C           0.00   0.0 0
CLA CONST_24   NC      C4C     C3C     C2C           0.00   0.0 0
CLA CONST_25   C1C     NC      C4C     C3C           0.00   0.0 0
CLA CONST_26   C2C     C1C     NC      C4C           0.00   0.0 0
CLA CONST_27   C3D     C2D     C1D     ND            0.00   0.0 0
CLA CONST_28   C4D     C3D     C2D     C1D           0.00   0.0 0
CLA CONST_29   ND      C4D     C3D     C2D           0.00   0.0 0
CLA CONST_30   C1D     ND      C4D     C3D           0.00   0.0 0
CLA CONST_31   C2D     C1D     ND      C4D           0.00   0.0 0
CLA CONST_32   CMB     C2B     C1B     CHB           0.00   0.0 0
CLA CONST_33   CAB     C3B     C4B     CHC           0.00   0.0 0
CLA CONST_34   CMC     C2C     C1C     CHC           0.00   0.0 0
CLA CONST_35   CAC     C3C     C4C     CHD           0.00   0.0 0
CLA CONST_36   CMD     C2D     C1D     CHD           0.00   0.0 0
CLA CONST_37   CMB     C2B     C1B     NB          180.00   0.0 0
CLA CONST_38   CAB     C3B     C4B     NB          180.00   0.0 0
CLA CONST_39   CAB     C3B     C2B     C1B         180.00   0.0 0
CLA CONST_40   CMB     C2B     C3B     C4B         180.00   0.0 0
CLA CONST_41   CMC     C2C     C1C     NC          180.00   0.0 0
CLA CONST_42   CAC     C3C     C4C     NC          180.00   0.0 0
CLA CONST_43   CAC     C3C     C2C     C1C         180.00   0.0 0
CLA CONST_44   CMC     C2C     C3C     C4C         180.00   0.0 0
CLA CONST_45   CMD     C2D     C1D     ND          180.00   0.0 0
CLA CONST_46   CMD     C2D     C3D     C4D         180.00   0.0 0
CLA CONST_47   CAD     C3D     C2D     CMD           0.00   0.0 0
CLA CONST_48   CHA     C1A     NA      MG            0.00   0.0 0
CLA CONST_49   CHB     C4A     NA      MG            0.00   0.0 0
CLA CONST_50   C1B     NB      MG      NA            0.00   0.0 0
CLA CONST_52   C1D     ND      MG      NA          180.00   0.0 0
CLA CONST_53   C4D     CHA     C1A     NA            0.00   0.0 0
CLA CONST_54   C1B     CHB     C4A     NA            0.00   0.0 0
CLA CONST_55   ND      C4D     CHA     C1A           0.00   0.0 0
CLA CONST_56   NB      MG      NA      C1A         180.00   0.0 0
CLA CONST_57   NB      C1B     CHB     C4A           0.00   0.0 0
CLA CONST_58   CBD     CAD     C3D     C2D         180.00   0.0 0
CLA CONST_59   HHC     CHC     C4B     NB          180.00   0.0 0
CLA CONST_60   HHD     CHD     C4C     NC          180.00   0.0 0
CLA CONST_61  HBB1     CBB     CAB     C3B        -179.93   0.0 0
CLA   Var_01   CBB     CAB     C3B     C2B         180.00  30.0 2
CLA   Var_15   CBC     CAC     C3C     C2C         -76.84  30.0 2
CLA   Var_16  HMB1     CMB     C2B     C1B          55.79  30.0 2
CLA   Var_17  HMC1     CMC     C2C     C1C        -179.32  30.0 2
CLA   Var_18  HMD1     CMD     C2D     C1D        -172.22  30.0 2
CLA   Var_19   CGA     CBA     CAA     C2A         179.20  30.0 3
CLA   Var_21  HBC1     CBC     CAC     C3C         175.75  30.0 3
CLA   Var_22   O1A     CGA     CBA     CAA         -53.14  30.0 3
CLA   Var_23   C2      C1      O2A     CGA        -175.61  30.0 3
CLA   Var_24   C3      C2      C1      O2A         179.22  30.0 3
CLA   Var_25   C4      C3      C2      C1            0.45  30.0 2
CLA   Var_26   C6      C5      C3      C2         -122.12  30.0 3
CLA   Var_27   C7      C6      C5      C3          167.70  30.0 3
CLA   Var_28   C8      C7      C6      C5          168.64  30.0 3
CLA   Var_29   C12     C11     C10     C8          172.14  30.0 3
CLA   Var_30   C13     C12     C11     C10         178.11  30.0 3
CLA   Var_31   C17     C16     C15     C13        -171.06  30.0 3
CLA   Var_32   C18     C17     C16     C15        -168.05  30.0 3
CLA   Var_33   C19     C18     C17     C16          82.74  30.0 3
CLA   Var_34  HED1     CED     O2D     CGD        -154.23  30.0 3
CLA   Var_35   H41     C4      C3      C2         -171.35  30.0 3
CLA   Var_36  H191     C19     C18     C17        -175.60  30.0 3
CLA   Var_37  H201     C20     C18     C17         -57.85  30.0 3
#
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
CLA plan-1    HHD 0.020
CLA plan-1    HHC 0.020
CLA plan-1    HHB 0.020
CLA plan-1    MG  0.020
CLA plan-1    CHA 0.020
CLA plan-1    CHB 0.020
CLA plan-1    CHC 0.020
CLA plan-1    CHD 0.020
CLA plan-1    NA  0.020
CLA plan-1    C1A 0.020
CLA plan-1    C2A 0.020
CLA plan-1    C3A 0.020
CLA plan-1    C4A 0.020
CLA plan-1    NB  0.020
CLA plan-1    C1B 0.020
CLA plan-1    C2B 0.020
CLA plan-1    C3B 0.020
CLA plan-1    C4B 0.020
CLA plan-1    CMB 0.020
CLA plan-1    CAB 0.020
CLA plan-1    NC  0.020
CLA plan-1    C1C 0.020
CLA plan-1    C2C 0.020
CLA plan-1    C3C 0.020
CLA plan-1    C4C 0.020
CLA plan-1    CMC 0.020
CLA plan-1    CAC 0.020
CLA plan-1    ND  0.020
CLA plan-1    C1D 0.020
CLA plan-1    C2D 0.020
CLA plan-1    C3D 0.020
CLA plan-1    C4D 0.020
CLA plan-1    CMD 0.020
CLA plan-1    CAD 0.020
CLA plan-1    CBD 0.020
CLA plan-1    OBD 0.020
CLA plan-2    CAB 0.020
CLA plan-2    CBB 0.020
CLA plan-2    C3B 0.020
CLA plan-2    HAB 0.020
CLA plan-2   HBB1 0.020
CLA plan-2   HBB2 0.020
CLA plan-3    CGD 0.020
CLA plan-3    O1D 0.020
CLA plan-3    O2D 0.020
CLA plan-3    CBD 0.020
CLA plan-4    CGA 0.020
CLA plan-4    O1A 0.020
CLA plan-4    O2A 0.020
CLA plan-4    CBA 0.020
CLA plan-5    C1  0.020
CLA plan-5    C2  0.020
CLA plan-5    C3  0.020
CLA plan-5    C4  0.020
CLA plan-5    C5  0.020
CLA plan-5    H2  0.020
#
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
CLA chir_01   C2A     C1A     C3A     CAA   positiv
CLA chir_02   C3A     C2A     C4A     CMA   negativ
CLA chir_03   CBD     CHA     CAD     CGD   positiv
CLA chir_04   C8      C7      C9      C10   positiv
CLA chir_05   C13     C12     C14     C15   positiv
#
