# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
#   - file written: Mon Mar 19 11:03:47 2012
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
SRM        SRM "SIROHEME"
 ligand 97 63 .
2012-03-26 2012-03-26
;
Edited copy of Monomer Library entry using REEL to create planes for each
double bond. Allows a more flexible Heme group.
;
#
data_comp_SRM
#
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
SRM         O3D    O   O     0.0      -13.8983   -2.0978  -29.4740
SRM         CED    C   C     0.0      -14.2874   -1.4473  -28.4660
SRM         O4D    O   O     0.0      -15.4558   -0.9833  -28.4542
SRM         CDD    C   CH2   0.0      -13.3728   -1.2737  -27.2570
SRM        HDD1    H   H     0.0      -12.4362   -1.7816  -27.4323
SRM        HDD2    H   H     0.0      -13.8430   -1.7205  -26.3721
SRM         C3D    C   CR5   0.0      -13.1117    0.2312  -27.0040
SRM         C4D    C   CR56  0.0      -13.8040    1.0773  -25.9904
SRM         CHA    C   CR16  0.0      -15.1257    0.8488  -25.4489
SRM         HHA    H   H     0.0      -15.6829   -0.0075  -25.7798
SRM         C2D    C   CR5   0.0      -12.0240    0.9883  -27.5266
SRM         CAD    C   CH2   0.0      -11.1107    0.5693  -28.6925
SRM        HAD1    H   H     0.0      -10.1239    1.0002  -28.5590
SRM        HAD2    H   H     0.0      -11.0079   -0.5217  -28.7071
SRM         CBD    C   CH2   0.0      -11.7233    1.0635  -30.0484
SRM        HBD1    H   H     0.0      -12.7349    0.6311  -30.1835
SRM        HBD2    H   H     0.0      -11.8177    2.1520  -30.0334
SRM         CCD    C   C     0.0      -10.8251    0.6411  -31.2062
SRM         O2D    O   O     0.0      -10.5830   -0.5753  -31.4155
SRM         O1D    O   O     0.0      -10.3193    1.4991  -31.9635
SRM         C1D    C   CR56  0.0      -11.9604    2.3086  -26.7553
SRM         ND     N   NR56  0.0      -13.1683    2.4323  -25.9955
SRM         CHD    C   CR16  0.0      -11.0942    3.5186  -27.1104
SRM         HHD    H   H     0.0      -10.1558    3.3546  -27.6314
SRM         C4C    C   CR56  0.0      -11.6364    4.9009  -27.0295
SRM         C3C    C   CR5   0.0      -10.8528    6.1669  -27.3218
SRM         CAC    C   CH2   0.0       -9.4839    6.2388  -27.9718
SRM        HAC1    H   H     0.0       -8.9278    7.0929  -27.5697
SRM        HAC2    H   H     0.0       -8.9150    5.3210  -27.7429
SRM         CBC    C   CH2   0.0       -9.6353    6.3891  -29.4886
SRM        HBC1    H   H     0.0      -10.1681    7.3134  -29.7164
SRM        HBC2    H   H     0.0       -8.6451    6.4435  -29.9541
SRM         CCC    C   C     0.0      -10.3816    5.2338  -30.0362
SRM         O2C    O   O     0.0      -11.5808    5.0695  -29.7550
SRM         O1C    O   O     0.0       -9.8532    4.4881  -30.8921
SRM         C2C    C   CR5   0.0      -11.5144    7.2197  -26.7176
SRM         CDC    C   CH2   0.0      -11.0546    8.6744  -26.7281
SRM        HCD1    H   H     0.0       -9.9600    8.7171  -26.7793
SRM        HCD2    H   H     0.0      -11.3745    9.1721  -25.7930
SRM         CEC    C   C     0.0      -11.6403    9.3817  -27.8995
SRM         O4C    O   O     0.0      -11.4564    8.9505  -29.0578
SRM         O3C    O   O     0.0      -12.3794   10.3811  -27.7333
SRM         C1C    C   CR56  0.0      -12.4423    6.6702  -25.8085
SRM         NC     N   NR56  0.0      -12.6202    5.2314  -26.1116
SRM         FE     FE  FE    0.0      -13.6268    3.8795  -24.8472
SRM         CHC    C   CR16  0.0      -13.4469    7.4231  -25.0234
SRM         HHC    H   H     0.0      -13.5849    8.4918  -25.2120
SRM         C4B    C   CR56  0.0      -14.3834    6.7181  -24.1154
SRM         C3B    C   CR5   0.0      -15.2622    7.2802  -23.2895
SRM         CAB    C   CH2   0.0      -16.7009    7.5414  -23.6144
SRM        HAB1    H   H     0.0      -17.0861    6.7386  -24.2568
SRM        HAB2    H   H     0.0      -17.2854    7.5538  -22.7022
SRM         CBB    C   CH2   0.0      -16.8319    8.8615  -24.3184
SRM        HBB1    H   H     0.0      -16.2179    8.8584  -25.2257
SRM        HBB2    H   H     0.0      -16.4752    9.6643  -23.6676
SRM         CCB    C   C     0.0      -18.2728    9.1054  -24.6786
SRM         O2B    O   O     0.0      -18.5939   10.1021  -25.3643
SRM         O1B    O   O     0.0      -19.1539    8.2556  -24.3911
SRM         C2B    C   CT    0.0      -15.2241    6.5081  -22.0376
SRM         CMB    C   CH3   0.0      -16.5360    6.3029  -21.5858
SRM        HMB3    H   H     0.0      -17.1011    5.8206  -22.3460
SRM        HMB2    H   H     0.0      -16.5211    5.7064  -20.7296
SRM        HMB1    H   H     0.0      -16.9758    7.2338  -21.3558
SRM         CDB    C   CH2   0.0      -14.4310    7.2134  -21.0367
SRM        HDB1    H   H     0.0      -14.3242    6.5896  -20.1476
SRM        HDB2    H   H     0.0      -14.9433    8.1390  -20.7438
SRM         CEB    C   C     0.0      -13.0875    7.5339  -21.5866
SRM         O4B    O   O     0.0      -12.1977    8.0519  -20.8466
SRM         O3B    O   O     0.0      -12.8241    7.3066  -22.7677
SRM         C1B    C   CR56  0.0      -14.6558    5.3301  -22.3223
SRM         NB     N   NR56  0.0      -14.1378    5.4130  -23.6702
SRM         CHB    C   CR16  0.0      -14.9683    3.9382  -21.6099
SRM         HHB    H   H     0.0      -15.3236    3.9518  -20.6019
SRM         C4A    C   CR56  0.0      -15.1297    2.6895  -22.3960
SRM         C3A    C   CR5   0.0      -16.0198    1.6759  -22.1007
SRM         CAA    C   CH2   0.0      -17.2465    1.7915  -21.1887
SRM        HAA1    H   H     0.0      -17.9948    1.0547  -21.4828
SRM        HAA2    H   H     0.0      -17.6841    2.7738  -21.2881
SRM         CBA    C   CH2   0.0      -16.8259    1.5525  -19.7159
SRM        HBA1    H   H     0.0      -16.0699    2.2871  -19.4229
SRM        HBA2    H   H     0.0      -16.3844    0.5464  -19.6147
SRM         CCA    C   C     0.0      -18.0380    1.6734  -18.8064
SRM         O2A    O   O     0.0      -18.6712    2.7618  -18.7239
SRM         O1A    O   O     0.0      -18.3929    0.7106  -18.0924
SRM         C2A    C   CT    0.0      -16.4273    1.1003  -23.3106
SRM         C1A    C   CR56  0.0      -15.5921    1.5838  -24.3066
SRM         NA     N   NR56  0.0      -14.8955    2.6538  -23.8034
SRM         CMA    C   CH3   0.0      -17.7411    1.4670  -23.5758
SRM        HMA3    H   H     0.0      -17.8280    2.5109  -23.5302
SRM        HMA2    H   H     0.0      -18.0141    1.1308  -24.5459
SRM        HMA1    H   H     0.0      -18.3805    1.0304  -22.8578
SRM         CDA    C   CH2   0.0      -16.2907   -0.3379  -23.2146
SRM        HDA1    H   H     0.0      -15.2259   -0.6042  -23.0939
SRM        HDA2    H   H     0.0      -16.8347   -0.7027  -22.3353
SRM         CEA    C   C     0.0      -16.8441   -0.9949  -24.4660
SRM         O3A    O   O     0.0      -17.8474   -1.7668  -24.3939
SRM         O4A    O   O     0.0      -16.2780   -0.8540  -25.5493
#
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
SRM   FE      NA    single        1.935 0.02
SRM   FE      NB    single        1.935 0.02
SRM   FE      NC    single        1.935 0.02
SRM   FE      ND    single        1.935 0.02
SRM   CHA     C1A   double        1.390 0.02
SRM   CHA     C4D   single        1.390 0.02
SRM   HHA     CHA   single        1.083 0.02
SRM   C4A     CHB   single        1.390 0.02
SRM   CHB     C1B   double        1.390 0.02
SRM   HHB     CHB   single        1.083 0.02
SRM   C4B     CHC   double        1.390 0.02
SRM   CHC     C1C   single        1.390 0.02
SRM   HHC     CHC   single        1.083 0.02
SRM   C4C     CHD   double        1.390 0.02
SRM   CHD     C1D   single        1.390 0.02
SRM   HHD     CHD   single        1.083 0.02
SRM   NA      C1A   single        1.337 0.02
SRM   NA      C4A   double        1.337 0.02
SRM   C1A     C2A   single        1.500 0.02
SRM   CMA     C2A   single        1.524 0.02
SRM   CDA     C2A   single        1.524 0.02
SRM   C2A     C3A   single        1.500 0.02
SRM  HMA1     CMA   single        1.059 0.02
SRM  HMA2     CMA   single        1.059 0.02
SRM  HMA3     CMA   single        1.059 0.02
SRM   CEA     CDA   single        1.510 0.02
SRM  HDA1     CDA   single        1.092 0.02
SRM  HDA2     CDA   single        1.092 0.02
SRM   O3A     CEA   deloc         1.250 0.02
SRM   O4A     CEA   deloc         1.250 0.02
SRM   CAA     C3A   single        1.510 0.02
SRM   C3A     C4A   single        1.490 0.02
SRM   CBA     CAA   single        1.524 0.02
SRM  HAA1     CAA   single        1.092 0.02
SRM  HAA2     CAA   single        1.092 0.02
SRM   CCA     CBA   single        1.510 0.02
SRM  HBA1     CBA   single        1.092 0.02
SRM  HBA2     CBA   single        1.092 0.02
SRM   O1A     CCA   deloc         1.250 0.02
SRM   O2A     CCA   deloc         1.250 0.02
SRM   NB      C1B   single        1.337 0.02
SRM   NB      C4B   single        1.337 0.02
SRM   C1B     C2B   single        1.500 0.02
SRM   CMB     C2B   single        1.524 0.02
SRM   CDB     C2B   single        1.524 0.02
SRM   C2B     C3B   single        1.500 0.02
SRM  HMB1     CMB   single        1.059 0.02
SRM  HMB2     CMB   single        1.059 0.02
SRM  HMB3     CMB   single        1.059 0.02
SRM   CEB     CDB   single        1.510 0.02
SRM  HDB1     CDB   single        1.092 0.02
SRM  HDB2     CDB   single        1.092 0.02
SRM   O3B     CEB   deloc         1.250 0.02
SRM   O4B     CEB   deloc         1.250 0.02
SRM   CAB     C3B   single        1.510 0.02
SRM   C3B     C4B   single        1.490 0.02
SRM   CBB     CAB   single        1.524 0.02
SRM  HAB1     CAB   single        1.092 0.02
SRM  HAB2     CAB   single        1.092 0.02
SRM   CCB     CBB   single        1.510 0.02
SRM  HBB1     CBB   single        1.092 0.02
SRM  HBB2     CBB   single        1.092 0.02
SRM   O1B     CCB   deloc         1.250 0.02
SRM   O2B     CCB   deloc         1.250 0.02
SRM   NC      C1C   double        1.337 0.02
SRM   NC      C4C   single        1.337 0.02
SRM   C1C     C2C   single        1.490 0.02
SRM   CDC     C2C   single        1.510 0.02
SRM   C2C     C3C   double        1.490 0.02
SRM   CEC     CDC   single        1.510 0.02
SRM  HCD1     CDC   single        1.092 0.02
SRM  HCD2     CDC   single        1.092 0.02
SRM   O3C     CEC   deloc         1.250 0.02
SRM   O4C     CEC   deloc         1.250 0.02
SRM   CAC     C3C   single        1.510 0.02
SRM   C3C     C4C   single        1.490 0.02
SRM   CBC     CAC   single        1.524 0.02
SRM  HAC1     CAC   single        1.092 0.02
SRM  HAC2     CAC   single        1.092 0.02
SRM   CCC     CBC   single        1.510 0.02
SRM  HBC1     CBC   single        1.092 0.02
SRM  HBC2     CBC   single        1.092 0.02
SRM   O1C     CCC   deloc         1.250 0.02
SRM   O2C     CCC   deloc         1.250 0.02
SRM   ND      C1D   single        1.337 0.02
SRM   ND      C4D   single        1.337 0.02
SRM   C1D     C2D   double        1.490 0.02
SRM   CAD     C2D   single        1.510 0.02
SRM   C2D     C3D   single        1.490 0.02
SRM   CBD     CAD   single        1.524 0.02
SRM  HAD1     CAD   single        1.092 0.02
SRM  HAD2     CAD   single        1.092 0.02
SRM   CCD     CBD   single        1.510 0.02
SRM  HBD1     CBD   single        1.092 0.02
SRM  HBD2     CBD   single        1.092 0.02
SRM   O1D     CCD   deloc         1.250 0.02
SRM   O2D     CCD   deloc         1.250 0.02
SRM   C3D     CDD   single        1.510 0.02
SRM   C4D     C3D   double        1.490 0.02
SRM   CDD     CED   single        1.510 0.02
SRM  HDD1     CDD   single        1.092 0.02
SRM  HDD2     CDD   single        1.092 0.02
SRM   CED     O3D   deloc         1.250 0.02
SRM   O4D     CED   deloc         1.250 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
SRM   O3D     CED     O4D         119.00 3.0
SRM   O3D     CED     CDD         120.50 3.0
SRM   O4D     CED     CDD         120.50 3.0
SRM   CED     CDD    HDD1         109.47 3.0
SRM   CED     CDD    HDD2         109.47 3.0
SRM   CED     CDD     C3D         109.50 3.0
SRM  HDD1     CDD    HDD2         107.90 3.0
SRM  HDD1     CDD     C3D         109.47 3.0
SRM  HDD2     CDD     C3D         109.47 3.0
SRM   CDD     C3D     C4D         126.00 3.0
SRM   CDD     C3D     C2D         126.00 3.0
SRM   C4D     C3D     C2D         108.00 3.0
SRM   C3D     C4D     CHA         126.00 3.0
SRM   C3D     C4D     ND          108.00 3.0
SRM   CHA     C4D     ND          120.00 3.0
SRM   C4D     CHA     HHA         120.00 3.0
SRM   C4D     CHA     C1A         120.00 3.0
SRM   HHA     CHA     C1A         120.00 3.0
SRM   C3D     C2D     CAD         126.00 3.0
SRM   C3D     C2D     C1D         108.00 3.0
SRM   CAD     C2D     C1D         126.00 3.0
SRM   C2D     CAD    HAD1         109.47 3.0
SRM   C2D     CAD    HAD2         109.47 3.0
SRM   C2D     CAD     CBD         109.47 3.0
SRM  HAD1     CAD    HAD2         107.90 3.0
SRM  HAD1     CAD     CBD         109.47 3.0
SRM  HAD2     CAD     CBD         109.47 3.0
SRM   CAD     CBD    HBD1         109.47 3.0
SRM   CAD     CBD    HBD2         109.47 3.0
SRM   CAD     CBD     CCD         109.47 3.0
SRM  HBD1     CBD    HBD2         107.90 3.0
SRM  HBD1     CBD     CCD         109.47 3.0
SRM  HBD2     CBD     CCD         109.47 3.0
SRM   CBD     CCD     O2D         120.50 3.0
SRM   CBD     CCD     O1D         120.50 3.0
SRM   O2D     CCD     O1D         119.00 3.0
SRM   C2D     C1D     ND          108.00 3.0
SRM   C2D     C1D     CHD         126.00 3.0
SRM   ND      C1D     CHD         120.00 3.0
SRM   C1D     ND      FE          126.00 3.0
SRM   C1D     ND      C4D         108.00 3.0
SRM   FE      ND      C4D         126.00 3.0
SRM   C1D     CHD     HHD         120.00 3.0
SRM   C1D     CHD     C4C         120.00 3.0
SRM   HHD     CHD     C4C         120.00 3.0
SRM   CHD     C4C     C3C         126.00 3.0
SRM   CHD     C4C     NC          120.00 3.0
SRM   C3C     C4C     NC          108.00 3.0
SRM   C4C     C3C     CAC         126.00 3.0
SRM   C4C     C3C     C2C         108.00 3.0
SRM   CAC     C3C     C2C         126.00 3.0
SRM   C3C     CAC    HAC1         109.47 3.0
SRM   C3C     CAC    HAC2         109.47 3.0
SRM   C3C     CAC     CBC         109.47 3.0
SRM  HAC1     CAC    HAC2         107.90 3.0
SRM  HAC1     CAC     CBC         109.47 3.0
SRM  HAC2     CAC     CBC         109.47 3.0
SRM   CAC     CBC    HBC1         109.47 3.0
SRM   CAC     CBC    HBC2         109.47 3.0
SRM   CAC     CBC     CCC         109.47 3.0
SRM  HBC1     CBC    HBC2         107.90 3.0
SRM  HBC1     CBC     CCC         109.47 3.0
SRM  HBC2     CBC     CCC         109.47 3.0
SRM   CBC     CCC     O2C         120.50 3.0
SRM   CBC     CCC     O1C         120.50 3.0
SRM   O2C     CCC     O1C         119.00 3.0
SRM   C3C     C2C     CDC         126.00 3.0
SRM   C3C     C2C     C1C         108.00 3.0
SRM   CDC     C2C     C1C         126.00 3.0
SRM   C2C     CDC    HCD1         109.47 3.0
SRM   C2C     CDC    HCD2         109.47 3.0
SRM   C2C     CDC     CEC         109.50 3.0
SRM  HCD1     CDC    HCD2         107.90 3.0
SRM  HCD1     CDC     CEC         109.47 3.0
SRM  HCD2     CDC     CEC         109.47 3.0
SRM   CDC     CEC     O4C         120.50 3.0
SRM   CDC     CEC     O3C         120.50 3.0
SRM   O4C     CEC     O3C         119.00 3.0
SRM   C2C     C1C     NC          108.00 3.0
SRM   C2C     C1C     CHC         126.00 3.0
SRM   NC      C1C     CHC         120.00 3.0
SRM   C1C     NC      FE          126.00 3.0
SRM   C1C     NC      C4C         108.00 3.0
SRM   FE      NC      C4C         126.00 3.0
SRM   NC      FE      NA          180.00 3.0
SRM   NC      FE      NB           90.00 3.0
SRM   NC      FE      ND           90.00 3.0
SRM   NA      FE      NB           90.00 3.0
SRM   NA      FE      ND           90.00 3.0
SRM   NB      FE      ND          180.00 3.0
SRM   C1C     CHC     HHC         120.00 3.0
SRM   C1C     CHC     C4B         120.00 3.0
SRM   HHC     CHC     C4B         120.00 3.0
SRM   CHC     C4B     C3B         126.00 3.0
SRM   CHC     C4B     NB          120.00 3.0
SRM   C3B     C4B     NB          108.00 3.0
SRM   C4B     C3B     CAB         126.00 3.0
SRM   C4B     C3B     C2B         108.00 3.0
SRM   CAB     C3B     C2B         108.00 3.0
SRM   C3B     CAB    HAB1         109.47 3.0
SRM   C3B     CAB    HAB2         109.47 3.0
SRM   C3B     CAB     CBB         109.47 3.0
SRM  HAB1     CAB    HAB2         107.90 3.0
SRM  HAB1     CAB     CBB         109.47 3.0
SRM  HAB2     CAB     CBB         109.47 3.0
SRM   CAB     CBB    HBB1         109.47 3.0
SRM   CAB     CBB    HBB2         109.47 3.0
SRM   CAB     CBB     CCB         109.47 3.0
SRM  HBB1     CBB    HBB2         107.90 3.0
SRM  HBB1     CBB     CCB         109.47 3.0
SRM  HBB2     CBB     CCB         109.47 3.0
SRM   CBB     CCB     O2B         120.50 3.0
SRM   CBB     CCB     O1B         120.50 3.0
SRM   O2B     CCB     O1B         119.00 3.0
SRM   C3B     C2B     CMB         109.47 3.0
SRM   C3B     C2B     CDB         109.47 3.0
SRM   C3B     C2B     C1B         108.00 3.0
SRM   CMB     C2B     CDB         111.00 3.0
SRM   CMB     C2B     C1B         109.50 3.0
SRM   CDB     C2B     C1B         109.50 3.0
SRM   C2B     CMB    HMB3         109.47 3.0
SRM   C2B     CMB    HMB2         109.47 3.0
SRM   C2B     CMB    HMB1         109.47 3.0
SRM  HMB3     CMB    HMB2         109.47 3.0
SRM  HMB3     CMB    HMB1         109.47 3.0
SRM  HMB2     CMB    HMB1         109.47 3.0
SRM   C2B     CDB    HDB1         109.47 3.0
SRM   C2B     CDB    HDB2         109.47 3.0
SRM   C2B     CDB     CEB         109.47 3.0
SRM  HDB1     CDB    HDB2         107.90 3.0
SRM  HDB1     CDB     CEB         109.47 3.0
SRM  HDB2     CDB     CEB         109.47 3.0
SRM   CDB     CEB     O4B         120.50 3.0
SRM   CDB     CEB     O3B         120.50 3.0
SRM   O4B     CEB     O3B         119.00 3.0
SRM   C2B     C1B     NB          108.00 3.0
SRM   C2B     C1B     CHB         126.00 3.0
SRM   NB      C1B     CHB         120.00 3.0
SRM   C1B     NB      FE          126.00 3.0
SRM   C1B     NB      C4B         108.00 3.0
SRM   FE      NB      C4B         126.00 3.0
SRM   C1B     CHB     HHB         120.00 3.0
SRM   C1B     CHB     C4A         120.00 3.0
SRM   HHB     CHB     C4A         120.00 3.0
SRM   CHB     C4A     C3A         126.00 3.0
SRM   CHB     C4A     NA          120.00 3.0
SRM   C3A     C4A     NA          108.00 3.0
SRM   C4A     C3A     CAA         126.00 3.0
SRM   C4A     C3A     C2A         108.00 3.0
SRM   CAA     C3A     C2A         108.00 3.0
SRM   C3A     CAA    HAA1         109.47 3.0
SRM   C3A     CAA    HAA2         109.47 3.0
SRM   C3A     CAA     CBA         109.47 3.0
SRM  HAA1     CAA    HAA2         107.90 3.0
SRM  HAA1     CAA     CBA         109.47 3.0
SRM  HAA2     CAA     CBA         109.47 3.0
SRM   CAA     CBA    HBA1         109.47 3.0
SRM   CAA     CBA    HBA2         109.47 3.0
SRM   CAA     CBA     CCA         109.47 3.0
SRM  HBA1     CBA    HBA2         107.90 3.0
SRM  HBA1     CBA     CCA         109.47 3.0
SRM  HBA2     CBA     CCA         109.47 3.0
SRM   CBA     CCA     O2A         120.50 3.0
SRM   CBA     CCA     O1A         120.50 3.0
SRM   O2A     CCA     O1A         119.00 3.0
SRM   C3A     C2A     C1A         108.00 3.0
SRM   C3A     C2A     CMA         109.47 3.0
SRM   C3A     C2A     CDA         109.47 3.0
SRM   C1A     C2A     CMA         109.50 3.0
SRM   C1A     C2A     CDA         109.50 3.0
SRM   CMA     C2A     CDA         111.00 3.0
SRM   C2A     C1A     NA          108.00 3.0
SRM   C2A     C1A     CHA         126.00 3.0
SRM   NA      C1A     CHA         120.00 3.0
SRM   C1A     NA      FE          126.00 3.0
SRM   C1A     NA      C4A         108.00 3.0
SRM   FE      NA      C4A         126.00 3.0
SRM   C2A     CMA    HMA3         109.47 3.0
SRM   C2A     CMA    HMA2         109.47 3.0
SRM   C2A     CMA    HMA1         109.47 3.0
SRM  HMA3     CMA    HMA2         109.47 3.0
SRM  HMA3     CMA    HMA1         109.47 3.0
SRM  HMA2     CMA    HMA1         109.47 3.0
SRM   C2A     CDA    HDA1         109.47 3.0
SRM   C2A     CDA    HDA2         109.47 3.0
SRM   C2A     CDA     CEA         109.47 3.0
SRM  HDA1     CDA    HDA2         107.90 3.0
SRM  HDA1     CDA     CEA         109.47 3.0
SRM  HDA2     CDA     CEA         109.47 3.0
SRM   CDA     CEA     O3A         120.50 3.0
SRM   CDA     CEA     O4A         120.50 3.0
SRM   O3A     CEA     O4A         119.00 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
SRM    var_2   O3D     CED     CDD     C3D           0.00  20.0 3
SRM    var_3   CED     CDD     C3D     C2D         -92.78  20.0 2
SRM  CONST_1   CDD     C3D     C4D     CHA           0.00   0.0 0
SRM  CONST_2   C3D     C4D     CHA     C1A        -150.00   0.0 0
SRM  CONST_3   C4D     CHA     C1A     C2A         180.00   0.0 0
SRM  CONST_4   CDD     C3D     C2D     C1D         180.00   0.0 0
SRM    var_4   C3D     C2D     CAD     CBD          89.98  20.0 2
SRM    var_5   C2D     CAD     CBD     CCD         180.00  20.0 3
SRM    var_6   CAD     CBD     CCD     O1D           0.00  20.0 3
SRM  CONST_5   C3D     C2D     C1D     CHD         180.00   0.0 0
SRM  CONST_6   C2D     C1D     ND      FE          180.00   0.0 0
SRM  CONST_7   C1D     ND      C4D     C3D           0.00   0.0 0
SRM  CONST_8   C2D     C1D     CHD     C4C         180.00   0.0 0
SRM  CONST_9   C1D     CHD     C4C     C3C         150.00   0.0 0
SRM CONST_10   CHD     C4C     C3C     C2C         180.00   0.0 0
SRM    var_8   C4C     C3C     CAC     CBC         -90.00  20.0 2
SRM    var_9   C3C     CAC     CBC     CCC         179.97  20.0 3
SRM   var_10   CAC     CBC     CCC     O1C           0.00  20.0 3
SRM CONST_11   C4C     C3C     C2C     C1C           0.00   0.0 0
SRM   var_12   C3C     C2C     CDC     CEC          89.97  20.0 2
SRM   var_13   C2C     CDC     CEC     O3C           0.00  20.0 3
SRM CONST_12   C3C     C2C     C1C     CHC         180.00   0.0 0
SRM CONST_13   C2C     C1C     NC      FE          180.00   0.0 0
SRM CONST_14   C1C     NC      C4C     CHD         180.00   0.0 0
SRM CONST_15   C1C     NC      FE      NB            0.00   0.0 0
SRM CONST_16   C4A     NA      FE      NB            0.00   0.0 0
SRM CONST_17   C4B     NB      FE      NC            0.00   0.0 0
SRM CONST_18   C1D     ND      FE      NC            0.00   0.0 0
SRM CONST_19   C2C     C1C     CHC     C4B         180.00   0.0 0
SRM CONST_20   C1C     CHC     C4B     C3B        -150.00   0.0 0
SRM CONST_21   CHC     C4B     C3B     C2B         180.00   0.0 0
SRM   var_15   C4B     C3B     CAB     CBB          93.59  20.0 2
SRM   var_16   C3B     CAB     CBB     CCB         180.00  20.0 3
SRM   var_17   CAB     CBB     CCB     O1B           0.00  20.0 3
SRM CONST_22   C4B     C3B     C2B     C1B           0.00   0.0 0
SRM   var_19   C3B     C2B     CMB    HMB1         -64.74  20.0 1
SRM   var_20   C3B     C2B     CDB     CEB         -54.26  20.0 1
SRM   var_21   C2B     CDB     CEB     O3B           5.99  20.0 3
SRM CONST_23   C3B     C2B     C1B     CHB         150.00   0.0 0
SRM CONST_24   C2B     C1B     NB      FE         -150.00   0.0 0
SRM CONST_25   C1B     NB      C4B     CHC         180.00   0.0 0
SRM CONST_26   C2B     C1B     CHB     C4A         180.00   0.0 0
SRM CONST_27   C1B     CHB     C4A     C3A         150.00   0.0 0
SRM CONST_28   CHB     C4A     C3A     C2A         180.00   0.0 0
SRM   var_23   C4A     C3A     CAA     CBA          94.05  20.0 2
SRM   var_24   C3A     CAA     CBA     CCA         180.00  20.0 3
SRM   var_25   CAA     CBA     CCA     O1A           0.00  20.0 3
SRM CONST_29   C4A     C3A     C2A     CDA         120.00   0.0 0
SRM CONST_30   C3A     C2A     C1A     NA           30.00   0.0 0
SRM CONST_31   C2A     C1A     NA      FE          150.00   0.0 0
SRM CONST_32   C1A     NA      C4A     CHB         180.00   0.0 0
SRM   var_27   C3A     C2A     CMA    HMA1         -65.36  20.0 1
SRM   var_28   C3A     C2A     CDA     CEA         175.55  20.0 1
SRM   var_29   C2A     CDA     CEA     O4A        -172.02  20.0 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
SRM plan-2    CEA 0.020
SRM plan-2    CDA 0.020
SRM plan-2    O3A 0.020
SRM plan-2    O4A 0.020
SRM plan-3    CCA 0.020
SRM plan-3    CBA 0.020
SRM plan-3    O1A 0.020
SRM plan-3    O2A 0.020
SRM plan-4    CEB 0.020
SRM plan-4    CDB 0.020
SRM plan-4    O3B 0.020
SRM plan-4    O4B 0.020
SRM plan-5    CCB 0.020
SRM plan-5    CBB 0.020
SRM plan-5    O1B 0.020
SRM plan-5    O2B 0.020
SRM plan-6    CEC 0.020
SRM plan-6    CDC 0.020
SRM plan-6    O3C 0.020
SRM plan-6    O4C 0.020
SRM plan-7    CCC 0.020
SRM plan-7    CBC 0.020
SRM plan-7    O1C 0.020
SRM plan-7    O2C 0.020
SRM plan-8    CCD 0.020
SRM plan-8    CBD 0.020
SRM plan-8    O1D 0.020
SRM plan-8    O2D 0.020
SRM plan-9    CED 0.020
SRM plan-9    CDD 0.020
SRM plan-9    O3D 0.020
SRM plan-9    O4D 0.020
SRM plan-18   C2B 0.020
SRM plan-18   NB  0.020
SRM plan-18   HHB 0.020
SRM plan-18   C4A 0.020
SRM plan-18   C1B 0.020
SRM plan-18   CHB 0.020
SRM plan-10   C3C 0.020
SRM plan-10   NC  0.020
SRM plan-10   HHD 0.020
SRM plan-10   C1D 0.020
SRM plan-10   C4C 0.020
SRM plan-10   CHD 0.020
SRM plan-11   FE  0.020
SRM plan-11   C1A 0.020
SRM plan-11   C3A 0.020
SRM plan-11   CHB 0.020
SRM plan-11   C4A 0.020
SRM plan-11   NA  0.020
SRM plan-12   C2A 0.020
SRM plan-12   NA  0.020
SRM plan-12   HHA 0.020
SRM plan-12   C4D 0.020
SRM plan-12   CHA 0.020
SRM plan-12   C1A 0.020
SRM plan-13   NB  0.020
SRM plan-13   C3B 0.020
SRM plan-13   HHC 0.020
SRM plan-13   C1C 0.020
SRM plan-13   CHC 0.020
SRM plan-13   C4B 0.020
SRM plan-14   CHA 0.020
SRM plan-14   ND  0.020
SRM plan-14   C2D 0.020
SRM plan-14   CDD 0.020
SRM plan-14   C3D 0.020
SRM plan-14   C4D 0.020
SRM plan-15   C3D 0.020
SRM plan-15   CAD 0.020
SRM plan-15   C1D 0.020
SRM plan-15   C2D 0.020
SRM plan-16   C4C 0.020
SRM plan-16   CAC 0.020
SRM plan-16   C3D 0.020
SRM plan-17   FE  0.020
SRM plan-17   CHC 0.020
SRM plan-17   C2C 0.020
SRM plan-17   C4C 0.020
SRM plan-17   NC  0.020
SRM plan-17   C1C 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
SRM chir_01   FE      NC      NA      NB    cross2
SRM chir_02   C2A     C1A     CMA     CDA   negativ
SRM chir_03   C2B     C1B     CMB     CDB   negativ
#
