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
PHO PHO 'PHEOPHYTIN A' ligand 138 64 .
2012-08-07 2012-08-09
;
Edited copy of eLBOW output using Chemical Components and AM1
;
#
data_comp_PHO
#
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
PHO         CHA    C   C     .          0.2613    6.8134   -0.5150
PHO         CHB    C   C1    .         -4.0592    5.0589   -1.4388
PHO         CHC    C   C1    .         -6.0838    9.5073   -0.7747
PHO         CHD    C   C1    .         -1.6878   11.3704    0.1953
PHO         NA     N   N     .         -1.9761    6.1511   -0.9194
PHO         C1A    C   CR5   .         -0.7021    5.8274   -0.7766
PHO         C2A    C   CR15  .         -0.4967    4.4512   -1.1279
PHO         C3A    C   CR15  .         -1.7955    3.9977   -1.4578
PHO         C4A    C   CR5   .         -2.6164    5.1469   -1.2302
PHO         CMA    C   CH3   .         -1.8760    3.5446   -2.7331
PHO         CAA    C   CH2   .          0.0729    3.6895   -0.1373
PHO         CBA    C   CH2   .          0.3700    2.2658   -0.6652
PHO         CGA    C   C     .          1.1416    1.4493    0.3284
PHO         O1A    O   O     .          2.1596    1.7465    0.9520
PHO         O2A    O   O2    .          0.6499    0.1295    0.4274
PHO         NB     N   NR15  .         -4.7221    7.4197   -1.0102
PHO         C1B    C   CR5   .         -4.9630    6.0892   -1.3512
PHO         C2B    C   CR5   .         -6.4562    5.9528   -1.5520
PHO         C3B    C   CR5   .         -7.0210    7.1964   -1.4069
PHO         C4B    C   CR5   .         -5.9218    8.1685   -1.0400
PHO         CMB    C   CH3   .         -7.0921    4.6790   -1.9007
PHO         CAB    C   C1    .         -8.4169    7.6019   -1.4887
PHO         CBB    C   C2    .         -8.8535    8.8528   -1.3366
PHO         NC     N   N     .         -3.7458   10.1187   -0.3404
PHO         C1C    C   CR5   .         -5.0338   10.4274   -0.4396
PHO         C2C    C   CR5   .         -5.2565   11.8932   -0.1790
PHO         C3C    C   CR5   .         -4.0192   12.4277    0.1050
PHO         C4C    C   CR5   .         -3.0328   11.3043    0.0033
PHO         CMC    C   CH3   .         -6.5687   12.5516   -0.1841
PHO         CAC    C   CH2   .         -3.6748   13.8291    0.4485
PHO         CBC    C   CH3   .         -3.4801   14.6951   -0.7830
PHO         ND     N   NR15  .         -1.1677    8.9724   -0.2439
PHO         C1D    C   CR5   .         -0.7734   10.2651    0.0797
PHO         C2D    C   CR5   .          0.6014   10.2723    0.2643
PHO         C4D    C   CR5   .         -0.0545    8.1768   -0.2632
PHO         CMD    C   CH3   .          1.4259   11.4413    0.6068
PHO         CAD    C   C     .          2.1765    8.0769   -0.0041
PHO         OBD    O   O     .          3.3580    8.3321    0.2150
PHO         CBD    C   CH1   .          1.6705    6.7009   -0.3150
PHO         CGD    C   C     .          1.9810    5.9131    0.6692
PHO         O1D    O   O     .          1.2981    5.5462    1.6221
PHO         O2D    O   O2    .          3.2845    5.4839    0.5924
PHO         CED    C   CH3   .          3.8688    4.9757    1.7999
PHO         C1     C   CH2   .          1.4564   -0.8145    1.1762
PHO         C2     C   C1    .          0.7452   -2.1581    1.1014
PHO         C3     C   C     .          1.3291   -3.3257    1.5147
PHO         C4     C   CH3   .          2.6980   -3.3646    2.0649
PHO         C5     C   CH2   .          0.5723   -4.6561    1.4692
PHO         C6     C   CH2   .          1.2371   -5.6962    0.5350
PHO         C7     C   CH2   .          1.7258   -6.9436    1.3073
PHO         C8     C   CH1   .          2.1119   -8.0210    0.4389
PHO         C9     C   CH3   .          3.1009   -7.6319   -0.4439
PHO         C10    C   CH2   .          2.5367   -9.1469    1.2242
PHO         C11    C   CH2   .          2.4098  -10.4813    0.4559
PHO         C12    C   CH2   .          3.0258  -11.6494    1.2662
PHO         C13    C   CH1   .          2.8865  -12.9048    0.5946
PHO         C14    C   CH3   .          1.5844  -13.3930    0.7171
PHO         C15    C   CH2   .          3.8348  -13.8494    1.0955
PHO         C16    C   CH2   .          4.0627  -14.9991    0.1269
PHO         C17    C   CH2   .          5.0779  -16.0087    0.6910
PHO         C18    C   CH1   .          5.3898  -17.1325   -0.3036
PHO         C19    C   CH3   .          6.3587  -16.6700   -1.3708
PHO         C20    C   CH3   .          5.9551  -18.3385    0.4264
PHO         HHB    H   H     .         -4.4420    4.0552   -1.7021
PHO         HHC    H   H     .         -7.0933    9.9353   -0.8135
PHO         HHD    H   H     .         -1.2229   12.3447    0.4547
PHO         H2A    H   HCR5  .          0.1605    4.4196   -2.0385
PHO         H3A    H   HCR5  .         -2.1176    3.1863   -0.7485
PHO        HMA1    H   HCH3  .         -1.5482    4.3340   -3.4640
PHO        HMA2    H   HCH3  .         -2.9358    3.2540   -2.9795
PHO        HMA3    H   HCH3  .         -1.2176    2.6428   -2.8602
PHO        HAA1    H   HCH2  .          1.0306    4.1676    0.2080
PHO        HAA2    H   HCH2  .         -0.6099    3.6355    0.7526
PHO        HBA1    H   HCH2  .          1.0018    2.3223   -1.5988
PHO        HBA2    H   HCH2  .         -0.5832    1.7390   -0.9281
PHO         HNB    H   HNR5  .         -3.8293    7.8057   -0.8469
PHO        HMB1    H   HCH3  .         -8.1978    4.7081   -1.6739
PHO        HMB2    H   HCH3  .         -6.6270    3.8297   -1.3183
PHO        HMB3    H   HCH3  .         -6.9613    4.4657   -2.9976
PHO         HAB    H   H     .         -9.1327    6.7747   -1.6370
PHO        HBB1    H   H     .         -8.1834    9.7030   -1.1980
PHO        HBB2    H   H     .         -9.9248    9.1059   -1.4089
PHO        HMC1    H   HCH3  .         -7.1235   12.3294    0.7749
PHO        HMC2    H   HCH3  .         -7.1964   12.1877   -1.0455
PHO        HMC3    H   HCH3  .         -6.4534   13.6686   -0.2761
PHO        HAC1    H   HCH2  .         -2.7362   13.8480    1.0697
PHO        HAC2    H   HCH2  .         -4.4988   14.2685    1.0822
PHO        HBC1    H   HCH3  .         -4.4090   14.6968   -1.4128
PHO        HBC2    H   HCH3  .         -2.6329   14.3150   -1.4045
PHO        HBC3    H   HCH3  .         -3.2528   15.7539   -0.4755
PHO         HND    H   HNR5  .         -2.0993    8.6881   -0.4216
PHO        HMD1    H   HCH3  .          1.0321   11.9494    1.5260
PHO        HMD2    H   HCH3  .          2.4907   11.1302    0.7951
PHO        HMD3    H   HCH3  .          1.4178   12.1873   -0.2360
PHO         HBD    H   HCH1  .          2.1786    6.3333   -1.2525
PHO        HED1    H   HCH3  .          3.4274    3.9650    2.0306
PHO        HED2    H   HCH3  .          3.6862    5.6846    2.6506
PHO        HED3    H   HCH3  .          4.9638    4.9044    1.5521
PHO         H11    H   HCH2  .          2.4833   -0.8509    0.7188
PHO         H12    H   HCH2  .          1.5444   -0.4495    2.2409
PHO         H2     H   H     .         -0.2837   -2.1299    0.7086
PHO         H41    H   HCH3  .          2.9761   -4.4017    2.3914
PHO         H42    H   HCH3  .          2.7832   -2.6766    2.9496
PHO         H43    H   HCH3  .          3.4390   -3.0274    1.2904
PHO         H51    H   HCH2  .          0.5119   -5.0613    2.5222
PHO         H52    H   HCH2  .         -0.4886   -4.4811    1.1286
PHO         H61    H   HCH2  .          2.1094   -5.2269   -0.0039
PHO         H62    H   HCH2  .          0.4949   -6.0154   -0.2537
PHO         H71    H   HCH2  .          0.9053   -7.3077    1.9859
PHO         H72    H   HCH2  .          2.5979   -6.6614    1.9601
PHO         H8     H   HCH1  .          1.2074   -8.3278   -0.1596
PHO         H91    H   HCH3  .          2.6943   -6.8932   -1.1855
PHO         H92    H   HCH3  .          3.4932   -8.5148   -1.0069
PHO         H93    H   HCH3  .          3.9541   -7.1527    0.1041
PHO        H101    H   HCH2  .          3.6083   -8.9932    1.5469
PHO        H102    H   HCH2  .          1.9164   -9.2068    2.1611
PHO        H111    H   HCH2  .          2.9302  -10.4016   -0.5370
PHO        H112    H   HCH2  .          1.3221  -10.6918    0.2445
PHO        H121    H   HCH2  .          4.1166  -11.4331    1.4384
PHO        H122    H   HCH2  .          2.5366  -11.7087    2.2775
PHO         H13    H   HCH1  .          3.1011  -12.7418   -0.4990
PHO        H141    H   HCH3  .          1.4553  -14.3227    0.1069
PHO        H142    H   HCH3  .          0.8448  -12.6305    0.3599
PHO        H143    H   HCH3  .          1.3520  -13.6371    1.7876
PHO        H151    H   HCH2  .          4.8155  -13.3343    1.2796
PHO        H152    H   HCH2  .          3.4817  -14.2476    2.0789
PHO        H161    H   HCH2  .          4.4330  -14.5956   -0.8532
PHO        H162    H   HCH2  .          3.0897  -15.5224   -0.0777
PHO        H171    H   HCH2  .          4.6621  -16.4555    1.6402
PHO        H172    H   HCH2  .          6.0311  -15.4759    0.9641
PHO         H18    H   HCH1  .          4.4313  -17.4413   -0.8038
PHO        H191    H   HCH3  .          6.5368  -17.4893   -2.1152
PHO        H192    H   HCH3  .          7.3407  -16.3873   -0.9146
PHO        H193    H   HCH3  .          5.9500  -15.7789   -1.9147
PHO        H201    H   HCH3  .          6.8883  -18.0587    0.9813
PHO        H202    H   HCH3  .          6.2065  -19.1527   -0.3058
PHO        H203    H   HCH3  .          5.2096  -18.7384    1.1624
PHO         C3D    C   CR5   .          1.0487    8.9176    0.0370
#
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
PHO   CHA     C1A   single        1.354 0.02
PHO   CHA     C4D   aromatic      1.449 0.02
PHO   CHA     CBD   single        1.514 0.02
PHO   CHB     C4A   aromatic      1.434 0.02
PHO   CHB     C1B   aromatic      1.365 0.02
PHO   CHB     HHB   single        1.102 0.02
PHO   CHC     C4B   aromatic      1.359 0.02
PHO   CHC     C1C   aromatic      1.439 0.02
PHO   CHC     HHC   single        1.102 0.02
PHO   CHD     C4C   aromatic      1.362 0.02
PHO   CHD     C1D   aromatic      1.427 0.02
PHO   CHD     HHD   single        1.105 0.02
PHO   NA      C1A   aromatic      1.424 0.02
PHO   NA      C4A   aromatic      1.320 0.02
PHO   C1A     C2A   single        1.524 0.02
PHO   C2A     C3A   single        1.556 0.02
PHO   C2A     CAA   single        1.515 0.02
PHO   C2A     H2A   single        1.124 0.02
PHO   C3A     C4A   single        1.533 0.02
PHO   C3A     CMA   single        1.506 0.02
PHO   C3A     H3A   single        1.122 0.02
PHO   CMA    HMA1   single        1.116 0.02
PHO   CMA    HMA2   single        1.117 0.02
PHO   CMA    HMA3   single        1.118 0.02
PHO   CAA     CBA   single        1.516 0.02
PHO   CAA    HAA1   single        1.124 0.02
PHO   CAA    HAA2   single        1.122 0.02
PHO   CBA     CGA   single        1.497 0.02
PHO   CBA    HBA1   single        1.124 0.02
PHO   CBA    HBA2   single        1.122 0.02
PHO   CGA     O1A   double        1.232 0.02
PHO   CGA     O2A   single        1.368 0.02
PHO   O2A     C1    single        1.441 0.02
PHO   NB      C1B   aromatic      1.396 0.02
PHO   NB      C4B   aromatic      1.411 0.02
PHO   NB      HNB   single        0.990 0.02
PHO   C1B     C2B   aromatic      1.497 0.02
PHO   C2B     C3B   aromatic      1.373 0.02
PHO   C2B     CMB   single        1.463 0.02
PHO   C3B     C4B   aromatic      1.497 0.02
PHO   C3B     CAB   single        1.439 0.02
PHO   CMB    HMB1   single        1.121 0.02
PHO   CMB    HMB2   single        1.121 0.02
PHO   CMB    HMB3   single        1.121 0.02
PHO   CAB     CBB   double        1.336 0.02
PHO   CAB     HAB   single        1.105 0.02
PHO   CBB    HBB1   single        1.099 0.02
PHO   CBB    HBB2   single        1.098 0.02
PHO   NC      C1C   aromatic      1.333 0.02
PHO   NC      C4C   aromatic      1.425 0.02
PHO   C1C     C2C   aromatic      1.494 0.02
PHO   C2C     C3C   aromatic      1.377 0.02
PHO   C2C     CMC   single        1.462 0.02
PHO   C3C     C4C   aromatic      1.490 0.02
PHO   C3C     CAC   single        1.471 0.02
PHO   CMC    HMC1   single        1.121 0.02
PHO   CMC    HMC2   single        1.119 0.02
PHO   CMC    HMC3   single        1.119 0.02
PHO   CAC     CBC   single        1.512 0.02
PHO   CAC    HAC1   single        1.124 0.02
PHO   CAC    HAC2   single        1.125 0.02
PHO   CBC    HBC1   single        1.117 0.02
PHO   CBC    HBC2   single        1.116 0.02
PHO   CBC    HBC3   single        1.117 0.02
PHO   ND      C1D   aromatic      1.414 0.02
PHO   ND      C4D   aromatic      1.355 0.02
PHO   ND      HND   single        0.994 0.02
PHO   C1D     C2D   aromatic      1.437 0.02
PHO   C2D     C3D   aromatic      1.413 0.02
PHO   C2D     CMD   single        1.463 0.02
PHO   C3D     C4D   aromatic      1.444 0.02
PHO   C3D     CAD   single        1.450 0.02
PHO   CMD    HMD1   single        1.119 0.02
PHO   CMD    HMD2   single        1.119 0.02
PHO   CMD    HMD3   single        1.120 0.02
PHO   CAD     OBD   double        1.227 0.02
PHO   CAD     CBD   single        1.566 0.02
PHO   CBD     CGD   single        1.504 0.02
PHO   CBD     HBD   single        1.123 0.02
PHO   CGD     O1D   double        1.232 0.02
PHO   CGD     O2D   single        1.367 0.02
PHO   O2D     CED   single        1.430 0.02
PHO   CED    HED1   single        1.118 0.02
PHO   CED    HED2   single        1.117 0.02
PHO   CED    HED3   single        1.119 0.02
PHO   C1      C2    single        1.485 0.02
PHO   C1      H11   single        1.124 0.02
PHO   C1      H12   single        1.124 0.02
PHO   C2      C3    double        1.342 0.02
PHO   C2      H2    single        1.101 0.02
PHO   C3      C4    single        1.483 0.02
PHO   C3      C5    single        1.491 0.02
PHO   C4      H41   single        1.118 0.02
PHO   C4      H42   single        1.119 0.02
PHO   C4      H43   single        1.119 0.02
PHO   C5      C6    single        1.522 0.02
PHO   C5      H51   single        1.124 0.02
PHO   C5      H52   single        1.123 0.02
PHO   C6      C7    single        1.515 0.02
PHO   C6      H61   single        1.123 0.02
PHO   C6      H62   single        1.123 0.02
PHO   C7      C8    single        1.523 0.02
PHO   C7      H71   single        1.123 0.02
PHO   C7      H72   single        1.122 0.02
PHO   C8      C9    single        1.514 0.02
PHO   C8      C10   single        1.524 0.02
PHO   C8      H8    single        1.126 0.02
PHO   C9      H91   single        1.117 0.02
PHO   C9      H92   single        1.117 0.02
PHO   C9      H93   single        1.117 0.02
PHO   C10     C11   single        1.516 0.02
PHO   C10    H101   single        1.123 0.02
PHO   C10    H102   single        1.122 0.02
PHO   C11     C12   single        1.515 0.02
PHO   C11    H111   single        1.123 0.02
PHO   C11    H112   single        1.123 0.02
PHO   C12     C13   single        1.524 0.02
PHO   C12    H121   single        1.123 0.02
PHO   C12    H122   single        1.122 0.02
PHO   C13     C14   single        1.515 0.02
PHO   C13     C15   single        1.524 0.02
PHO   C13     H13   single        1.127 0.02
PHO   C14    H141   single        1.116 0.02
PHO   C14    H142   single        1.117 0.02
PHO   C14    H143   single        1.117 0.02
PHO   C15     C16   single        1.514 0.02
PHO   C15    H151   single        1.123 0.02
PHO   C15    H152   single        1.121 0.02
PHO   C16     C17   single        1.514 0.02
PHO   C16    H161   single        1.122 0.02
PHO   C16    H162   single        1.122 0.02
PHO   C17     C18   single        1.522 0.02
PHO   C17    H171   single        1.122 0.02
PHO   C17    H172   single        1.121 0.02
PHO   C18     C19   single        1.514 0.02
PHO   C18     C20   single        1.515 0.02
PHO   C18     H18   single        1.127 0.02
PHO   C19    H191   single        1.117 0.02
PHO   C19    H192   single        1.117 0.02
PHO   C19    H193   single        1.117 0.02
PHO   C20    H201   single        1.117 0.02
PHO   C20    H202   single        1.116 0.02
PHO   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
PHO   CBD     CHA     C4D         105.45 3.0
PHO   CBD     CHA     C1A         130.35 3.0
PHO   C4D     CHA     C1A         123.78 3.0
PHO   HHB     CHB     C1B         117.97 3.0
PHO   HHB     CHB     C4A         115.55 3.0
PHO   C1B     CHB     C4A         126.48 3.0
PHO   HHC     CHC     C1C         115.46 3.0
PHO   HHC     CHC     C4B         118.69 3.0
PHO   C1C     CHC     C4B         125.85 3.0
PHO   HHD     CHD     C1D         115.11 3.0
PHO   HHD     CHD     C4C         119.17 3.0
PHO   C1D     CHD     C4C         125.70 3.0
PHO   C4A     NA      C1A         109.71 3.0
PHO   C2A     C1A     NA          110.70 3.0
PHO   C2A     C1A     CHA         128.34 3.0
PHO   NA      C1A     CHA         120.76 3.0
PHO   H2A     C2A     CAA         109.31 3.0
PHO   H2A     C2A     C3A         110.04 3.0
PHO   CAA     C2A     C3A         111.94 3.0
PHO   H2A     C2A     C1A         108.24 3.0
PHO   CAA     C2A     C1A         113.96 3.0
PHO   C3A     C2A     C1A         103.15 3.0
PHO   H3A     C3A     CMA         109.83 3.0
PHO   H3A     C3A     C4A         108.58 3.0
PHO   CMA     C3A     C4A         112.48 3.0
PHO   H3A     C3A     C2A         110.55 3.0
PHO   CMA     C3A     C2A         112.28 3.0
PHO   C4A     C3A     C2A         102.89 3.0
PHO   C3A     C4A     NA          113.52 3.0
PHO   C3A     C4A     CHB         119.79 3.0
PHO   NA      C4A     CHB         126.69 3.0
PHO  HMA3     CMA    HMA2         108.63 3.0
PHO  HMA3     CMA    HMA1         108.60 3.0
PHO  HMA2     CMA    HMA1         108.25 3.0
PHO  HMA3     CMA     C3A         109.87 3.0
PHO  HMA2     CMA     C3A         110.37 3.0
PHO  HMA1     CMA     C3A         111.06 3.0
PHO  HAA2     CAA    HAA1         107.09 3.0
PHO  HAA2     CAA     CBA         110.00 3.0
PHO  HAA1     CAA     CBA         109.36 3.0
PHO  HAA2     CAA     C2A         110.19 3.0
PHO  HAA1     CAA     C2A         109.74 3.0
PHO   CBA     CAA     C2A         110.41 3.0
PHO  HBA2     CBA    HBA1         107.84 3.0
PHO  HBA2     CBA     CGA         109.74 3.0
PHO  HBA1     CBA     CGA         106.76 3.0
PHO  HBA2     CBA     CAA         110.50 3.0
PHO  HBA1     CBA     CAA         110.16 3.0
PHO   CGA     CBA     CAA         111.70 3.0
PHO   O2A     CGA     O1A         118.59 3.0
PHO   O2A     CGA     CBA         112.30 3.0
PHO   O1A     CGA     CBA         129.07 3.0
PHO   C1      O2A     CGA         116.64 3.0
PHO   HNB     NB      C4B         124.02 3.0
PHO   HNB     NB      C1B         124.44 3.0
PHO   C4B     NB      C1B         110.40 3.0
PHO   C2B     C1B     NB          106.85 3.0
PHO   C2B     C1B     CHB         125.02 3.0
PHO   NB      C1B     CHB         128.13 3.0
PHO   CMB     C2B     C3B         129.30 3.0
PHO   CMB     C2B     C1B         122.56 3.0
PHO   C3B     C2B     C1B         108.13 3.0
PHO   CAB     C3B     C4B         122.00 3.0
PHO   CAB     C3B     C2B         129.85 3.0
PHO   C4B     C3B     C2B         108.14 3.0
PHO   C3B     C4B     NB          106.43 3.0
PHO   C3B     C4B     CHC         125.76 3.0
PHO   NB      C4B     CHC         127.81 3.0
PHO  HMB3     CMB    HMB2         108.18 3.0
PHO  HMB3     CMB    HMB1         108.33 3.0
PHO  HMB2     CMB    HMB1         108.60 3.0
PHO  HMB3     CMB     C2B         110.25 3.0
PHO  HMB2     CMB     C2B         110.62 3.0
PHO  HMB1     CMB     C2B         110.78 3.0
PHO   HAB     CAB     CBB         120.44 3.0
PHO   HAB     CAB     C3B         114.92 3.0
PHO   CBB     CAB     C3B         124.64 3.0
PHO  HBB2     CBB    HBB1         115.24 3.0
PHO  HBB2     CBB     CAB         121.75 3.0
PHO  HBB1     CBB     CAB         123.00 3.0
PHO   C4C     NC      C1C         107.82 3.0
PHO   C2C     C1C     NC          110.87 3.0
PHO   C2C     C1C     CHC         123.65 3.0
PHO   NC      C1C     CHC         125.48 3.0
PHO   CMC     C2C     C3C         128.96 3.0
PHO   CMC     C2C     C1C         124.61 3.0
PHO   C3C     C2C     C1C         106.42 3.0
PHO   CAC     C3C     C4C         124.73 3.0
PHO   CAC     C3C     C2C         128.47 3.0
PHO   C4C     C3C     C2C         106.80 3.0
PHO   C3C     C4C     NC          108.09 3.0
PHO   C3C     C4C     CHD         126.98 3.0
PHO   NC      C4C     CHD         124.92 3.0
PHO  HMC3     CMC    HMC2         108.35 3.0
PHO  HMC3     CMC    HMC1         108.32 3.0
PHO  HMC2     CMC    HMC1         108.19 3.0
PHO  HMC3     CMC     C2C         110.67 3.0
PHO  HMC2     CMC     C2C         110.86 3.0
PHO  HMC1     CMC     C2C         110.36 3.0
PHO  HAC2     CAC    HAC1         107.00 3.0
PHO  HAC2     CAC     CBC         109.10 3.0
PHO  HAC1     CAC     CBC         109.34 3.0
PHO  HAC2     CAC     C3C         109.16 3.0
PHO  HAC1     CAC     C3C         109.71 3.0
PHO   CBC     CAC     C3C         112.38 3.0
PHO  HBC3     CBC    HBC2         108.59 3.0
PHO  HBC3     CBC    HBC1         108.61 3.0
PHO  HBC2     CBC    HBC1         108.41 3.0
PHO  HBC3     CBC     CAC         109.93 3.0
PHO  HBC2     CBC     CAC         110.76 3.0
PHO  HBC1     CBC     CAC         110.49 3.0
PHO   HND     ND      C4D         126.61 3.0
PHO   HND     ND      C1D         125.18 3.0
PHO   C4D     ND      C1D         108.21 3.0
PHO   C2D     C1D     ND          108.60 3.0
PHO   C2D     C1D     CHD         127.69 3.0
PHO   ND      C1D     CHD         123.66 3.0
PHO   CMD     C2D     C3D         127.38 3.0
PHO   CMD     C2D     C1D         126.13 3.0
PHO   C3D     C2D     C1D         106.48 3.0
PHO   C3D     C4D     ND          109.68 3.0
PHO   C3D     C4D     CHA         112.42 3.0
PHO   ND      C4D     CHA         137.77 3.0
PHO  HMD3     CMD    HMD2         108.39 3.0
PHO  HMD3     CMD    HMD1         108.12 3.0
PHO  HMD2     CMD    HMD1         108.68 3.0
PHO  HMD3     CMD     C2D         110.39 3.0
PHO  HMD2     CMD     C2D         110.46 3.0
PHO  HMD1     CMD     C2D         110.73 3.0
PHO   CBD     CAD     OBD         123.63 3.0
PHO   CBD     CAD     C3D         106.35 3.0
PHO   OBD     CAD     C3D         130.01 3.0
PHO   HBD     CBD     CGD         109.30 3.0
PHO   HBD     CBD     CAD         108.96 3.0
PHO   CGD     CBD     CAD         108.46 3.0
PHO   HBD     CBD     CHA         111.07 3.0
PHO   CGD     CBD     CHA         112.74 3.0
PHO   CAD     CBD     CHA         106.17 3.0
PHO   O2D     CGD     O1D         118.50 3.0
PHO   O2D     CGD     CBD         111.98 3.0
PHO   O1D     CGD     CBD         129.51 3.0
PHO   CED     O2D     CGD         116.68 3.0
PHO  HED3     CED    HED2         111.43 3.0
PHO  HED3     CED    HED1         111.68 3.0
PHO  HED2     CED    HED1         110.35 3.0
PHO  HED3     CED     O2D         103.52 3.0
PHO  HED2     CED     O2D         110.36 3.0
PHO  HED1     CED     O2D         109.29 3.0
PHO   H12     C1      H11         108.82 3.0
PHO   H12     C1      C2          111.59 3.0
PHO   H11     C1      C2          112.20 3.0
PHO   H12     C1      O2A         108.65 3.0
PHO   H11     C1      O2A         108.61 3.0
PHO   C2      C1      O2A         106.86 3.0
PHO   H2      C2      C3          121.88 3.0
PHO   H2      C2      C1          115.58 3.0
PHO   C3      C2      C1          122.53 3.0
PHO   C5      C3      C4          116.52 3.0
PHO   C5      C3      C2          121.41 3.0
PHO   C4      C3      C2          122.06 3.0
PHO   H43     C4      H42         107.99 3.0
PHO   H43     C4      H41         108.32 3.0
PHO   H42     C4      H41         108.53 3.0
PHO   H43     C4      C3          110.30 3.0
PHO   H42     C4      C3          110.35 3.0
PHO   H41     C4      C3          111.26 3.0
PHO   H52     C5      H51         106.69 3.0
PHO   H52     C5      C6          109.08 3.0
PHO   H51     C5      C6          110.17 3.0
PHO   H52     C5      C3          109.86 3.0
PHO   H51     C5      C3          108.09 3.0
PHO   C6      C5      C3          112.76 3.0
PHO   H62     C6      H61         106.97 3.0
PHO   H62     C6      C7          109.17 3.0
PHO   H61     C6      C7          109.25 3.0
PHO   H62     C6      C5          109.20 3.0
PHO   H61     C6      C5          109.92 3.0
PHO   C7      C6      C5          112.18 3.0
PHO   H72     C7      H71         107.27 3.0
PHO   H72     C7      C8          109.33 3.0
PHO   H71     C7      C8          108.55 3.0
PHO   H72     C7      C6          109.46 3.0
PHO   H71     C7      C6          109.40 3.0
PHO   C8      C7      C6          112.69 3.0
PHO   H8      C8      C10         108.48 3.0
PHO   H8      C8      C9          108.35 3.0
PHO   C10     C8      C9          110.78 3.0
PHO   H8      C8      C7          108.20 3.0
PHO   C10     C8      C7          109.58 3.0
PHO   C9      C8      C7          111.37 3.0
PHO   H93     C9      H92         108.44 3.0
PHO   H93     C9      H91         108.48 3.0
PHO   H92     C9      H91         108.29 3.0
PHO   H93     C9      C8          110.66 3.0
PHO   H92     C9      C8          110.52 3.0
PHO   H91     C9      C8          110.37 3.0
PHO  H102     C10    H101         107.01 3.0
PHO  H102     C10     C11         108.89 3.0
PHO  H101     C10     C11         109.77 3.0
PHO  H102     C10     C8          109.53 3.0
PHO  H101     C10     C8          109.30 3.0
PHO   C11     C10     C8          112.19 3.0
PHO  H112     C11    H111         107.09 3.0
PHO  H112     C11     C12         109.90 3.0
PHO  H111     C11     C12         109.33 3.0
PHO  H112     C11     C10         109.47 3.0
PHO  H111     C11     C10         109.85 3.0
PHO   C12     C11     C10         111.11 3.0
PHO  H122     C12    H121         107.13 3.0
PHO  H122     C12     C13         109.51 3.0
PHO  H121     C12     C13         109.58 3.0
PHO  H122     C12     C11         109.74 3.0
PHO  H121     C12     C11         108.72 3.0
PHO   C13     C12     C11         112.04 3.0
PHO   H13     C13     C15         108.23 3.0
PHO   H13     C13     C14         108.46 3.0
PHO   C15     C13     C14         110.76 3.0
PHO   H13     C13     C12         108.26 3.0
PHO   C15     C13     C12         110.36 3.0
PHO   C14     C13     C12         110.68 3.0
PHO  H143     C14    H142         108.38 3.0
PHO  H143     C14    H141         108.39 3.0
PHO  H142     C14    H141         108.36 3.0
PHO  H143     C14     C13         110.67 3.0
PHO  H142     C14     C13         110.46 3.0
PHO  H141     C14     C13         110.50 3.0
PHO  H152     C15    H151         107.16 3.0
PHO  H152     C15     C16         109.80 3.0
PHO  H151     C15     C16         108.68 3.0
PHO  H152     C15     C13         109.53 3.0
PHO  H151     C15     C13         109.48 3.0
PHO   C16     C15     C13         112.06 3.0
PHO  H162     C16    H161         107.10 3.0
PHO  H162     C16     C17         109.42 3.0
PHO  H161     C16     C17         109.76 3.0
PHO  H162     C16     C15         109.79 3.0
PHO  H161     C16     C15         109.50 3.0
PHO   C17     C16     C15         111.17 3.0
PHO  H172     C17    H171         107.18 3.0
PHO  H172     C17     C18         109.41 3.0
PHO  H171     C17     C18         109.31 3.0
PHO  H172     C17     C16         109.69 3.0
PHO  H171     C17     C16         108.97 3.0
PHO   C18     C17     C16         112.15 3.0
PHO   H18     C18     C20         108.24 3.0
PHO   H18     C18     C19         108.40 3.0
PHO   C20     C18     C19         110.09 3.0
PHO   H18     C18     C17         108.44 3.0
PHO   C20     C18     C17         110.25 3.0
PHO   C19     C18     C17         111.33 3.0
PHO  H193     C19    H192         108.47 3.0
PHO  H193     C19    H191         108.45 3.0
PHO  H192     C19    H191         108.42 3.0
PHO  H193     C19     C18         110.58 3.0
PHO  H192     C19     C18         110.58 3.0
PHO  H191     C19     C18         110.27 3.0
PHO  H203     C20    H202         108.54 3.0
PHO  H203     C20    H201         108.51 3.0
PHO  H202     C20    H201         108.49 3.0
PHO  H203     C20     C18         110.56 3.0
PHO  H202     C20     C18         110.21 3.0
PHO  H201     C20     C18         110.46 3.0
PHO   CAD     C3D     C4D         108.70 3.0
PHO   CAD     C3D     C2D         144.29 3.0
PHO   C4D     C3D     C2D         107.01 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
PHO CONST_40   ND      C4D     CHA     C1A           0.00   0.0 0
PHO CONST_46   ND      C1D     CHD     C4C           0.00   0.0 0
PHO CONST_36   HNB     NB      C1B     CHB           0.00   0.0 0
PHO CONST_39   C1B     CHB     C4A     NA            0.00   0.0 0
PHO CONST_35   HND     ND      C4D     CHA           0.00   0.0 0
PHO CONST_38   C4D     CHA     C1A     NA            0.00   0.0 0
PHO CONST_20   CAC     C3C     C4C     CHD           0.00   0.0 0
PHO CONST_22   CMB     C2B     C1B     NB          180.00   0.0 0
PHO CONST_17   CMB     C2B     C1B     CHB           0.00   0.0 0
PHO CONST_05   C2B     C1B     NB      C4B           0.00   0.0 0
PHO CONST_04   C1B     NB      C4B     C3B           0.00   0.0 0
PHO CONST_21   CMD     C2D     C1D     CHD           0.00   0.0 0
PHO CONST_47   CBD     CAD     C3D     C2D         180.00   0.0 0
PHO CONST_18   CAB     C3B     C4B     CHC           0.00   0.0 0
PHO CONST_23   CAB     C3B     C4B     NB          180.00   0.0 0
PHO CONST_43   C1C     CHC     C4B     NB            0.00   0.0 0
PHO CONST_01   C3B     C2B     C1B     NB            0.00   0.0 0
PHO CONST_27   CAC     C3C     C4C     NC          180.00   0.0 0
PHO CONST_19   CMC     C2C     C1C     CHC           0.00   0.0 0
PHO CONST_41   C3A     C4A     NA      C1A           0.00   0.0 0
PHO CONST_49   C4      C3      C2      C1            0.00   0.0 0
PHO CONST_03   NB      C4B     C3B     C2B           0.00   0.0 0
PHO CONST_25   CMB     C2B     C3B     C4B         180.00   0.0 0
PHO CONST_15   C2D     C1D     ND      C4D           0.00   0.0 0
PHO CONST_33   CAC     C3C     C2C     C1C         180.00   0.0 0
PHO CONST_28   CAC     C3C     C2C     C1C         180.00   0.0 0
PHO CONST_48  HBB1     CBB     CAB     C3B           0.00   0.0 0
PHO CONST_14   C1D     ND      C4D     C3D           0.00   0.0 0
PHO CONST_45   C1D     CHD     C4C     NC            0.00   0.0 0
PHO CONST_31   CMD     C2D     C3D     C4D         180.00   0.0 0
PHO CONST_09   C1C     NC      C4C     C3C           0.00   0.0 0
PHO CONST_26   CMC     C2C     C1C     NC          180.00   0.0 0
PHO CONST_11   C3D     C2D     C1D     ND            0.00   0.0 0
PHO CONST_44   NC      C1C     CHC     C4B           0.00   0.0 0
PHO CONST_10   C2C     C1C     NC      C4C           0.00   0.0 0
PHO CONST_08   NC      C4C     C3C     C2C           0.00   0.0 0
PHO CONST_24   CAB     C3B     C2B     C1B         180.00   0.0 0
PHO CONST_13   ND      C4D     C3D     C2D           0.00   0.0 0
PHO CONST_37   CAC     C3C     C2C     CMC           0.00   0.0 0
PHO CONST_32   CAD     C3D     C2D     CMD           0.00   0.0 0
PHO CONST_30   CMD     C2D     C1D     ND          180.00   0.0 0
PHO CONST_16   C4C     C3C     C2C     C1C           0.00   0.0 0
PHO CONST_07   C4C     C3C     C2C     C1C           0.00   0.0 0
PHO CONST_34   CMC     C2C     C3C     C4C         180.00   0.0 0
PHO CONST_29   CMC     C2C     C3C     C4C         180.00   0.0 0
PHO CONST_06   C3C     C2C     C1C     NC            0.00   0.0 0
PHO CONST_02   C4B     C3B     C2B     C1B           0.00   0.0 0
PHO CONST_42   NB      C1B     CHB     C4A           0.00   0.0 0
PHO CONST_12   C4D     C3D     C2D     C1D           0.00   0.0 0
PHO   Var_34  H201     C20     C18     C17         -58.68  30.0 3
PHO   Var_31  HED1     CED     O2D     CGD          72.44  30.0 3
PHO   Var_26   C12     C11     C10     C8          173.24  30.0 3
PHO   Var_25   C8      C7      C6      C5          169.27  30.0 3
PHO   Var_20   C2      C1      O2A     CGA        -178.21  30.0 3
PHO   Var_24   C7      C6      C5      C3          116.50  30.0 3
PHO   Var_12   CBC     CAC     C3C     C2C         -84.65  30.0 2
PHO   Var_29   C18     C17     C16     C15        -176.54  30.0 3
PHO   Var_23   C6      C5      C3      C2          117.17  30.0 3
PHO   Var_16   CGA     CBA     CAA     C2A         171.72  30.0 3
PHO   Var_33  H191     C19     C18     C17        -177.45  30.0 3
PHO   Var_27   C13     C12     C11     C10         178.22  30.0 3
PHO   Var_32   H41     C4      C3      C2          177.16  30.0 3
PHO   Var_13  HMB1     CMB     C2B     C1B         161.40  30.0 2
PHO   Var_11   CBB     CAB     C3B     C2B         180.00  30.0 2
PHO   Var_18  HBC1     CBC     CAC     C3C          58.52  30.0 3
PHO   Var_21   C3      C2      C1      O2A         168.61  30.0 3
PHO   Var_30   C19     C18     C17     C16          78.51  30.0 3
PHO   Var_15  HMD1     CMD     C2D     C1D          53.78  30.0 2
PHO   Var_14  HMC1     CMC     C2C     C1C          77.16  30.0 2
PHO   Var_28   C17     C16     C15     C13        -179.49  30.0 3
PHO   Var_19   O1A     CGA     CBA     CAA         -49.30  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
PHO plan-1    HHD 0.020
PHO plan-1    HHC 0.020
PHO plan-1    HHB 0.020
PHO plan-1    HNB 0.020
PHO plan-1    HND 0.020
PHO plan-1    CHA 0.020
PHO plan-1    CHB 0.020
PHO plan-1    CHC 0.020
PHO plan-1    CHD 0.020
PHO plan-1    NA  0.020
PHO plan-1    C1A 0.020
PHO plan-1    C2A 0.020
PHO plan-1    C3A 0.020
PHO plan-1    C4A 0.020
PHO plan-1    NB  0.020
PHO plan-1    C1B 0.020
PHO plan-1    C2B 0.020
PHO plan-1    C3B 0.020
PHO plan-1    C4B 0.020
PHO plan-1    CMB 0.020
PHO plan-1    CAB 0.020
PHO plan-1    NC  0.020
PHO plan-1    C1C 0.020
PHO plan-1    C2C 0.020
PHO plan-1    C3C 0.020
PHO plan-1    C4C 0.020
PHO plan-1    CMC 0.020
PHO plan-1    CAC 0.020
PHO plan-1    ND  0.020
PHO plan-1    C1D 0.020
PHO plan-1    C2D 0.020
PHO plan-1    C3D 0.020
PHO plan-1    C4D 0.020
PHO plan-1    CMD 0.020
PHO plan-1    CAD 0.020
PHO plan-1    CBD 0.020
PHO plan-1    OBD 0.020
PHO plan-2    CAB 0.020
PHO plan-2    CBB 0.020
PHO plan-2    C3B 0.020
PHO plan-2    HAB 0.020
PHO plan-2   HBB1 0.020
PHO plan-2   HBB2 0.020
PHO plan-3    CGD 0.020
PHO plan-3    O1D 0.020
PHO plan-3    O2D 0.020
PHO plan-3    CBD 0.020
PHO plan-4    CGA 0.020
PHO plan-4    O1A 0.020
PHO plan-4    O2A 0.020
PHO plan-4    CBA 0.020
PHO plan-5    C1  0.020
PHO plan-5    C2  0.020
PHO plan-5    C3  0.020
PHO plan-5    C4  0.020
PHO plan-5    C5  0.020
PHO 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
PHO chir_01   C2A     C1A     C3A     CAA   positiv
PHO chir_02   C3A     C2A     C4A     CMA   negativ
PHO chir_03   CBD     CHA     CAD     CGD   positiv
PHO chir_04   C8      C7      C9      C10   positiv
PHO chir_05   C13     C12     C14     C15   positiv
#
