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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
HAS HAS 'HEME-AS ' non-polymer 127 65 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HAS
#
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
HAS O2D O OC -0.500 0.000 0.000 0.000
HAS CGD C C 0.000 0.349 -0.104 -1.197
HAS O1D O OC -0.500 0.055 0.752 -2.060
HAS CBD C CH2 0.000 1.153 -1.316 -1.619
HAS HBD1 H H 0.000 1.342 -1.238 -2.691
HAS HBD2 H H 0.000 0.551 -2.205 -1.420
HAS CAD C CH2 0.000 2.479 -1.421 -0.874
HAS HAD1 H H 0.000 2.264 -1.424 0.197
HAS HAD2 H H 0.000 3.074 -0.539 -1.121
HAS C3D C CR5 0.000 3.255 -2.677 -1.240
HAS C2D C CR5 0.000 4.287 -2.766 -2.099
HAS CMD C C1 0.000 4.871 -1.660 -2.854
HAS HMD H H 0.000 4.222 -0.841 -3.114
HAS OMD O O 0.000 6.026 -1.590 -3.213
HAS C1D C CR5 0.000 4.693 -4.153 -2.109
HAS CHB C C1 0.000 5.705 -4.664 -2.892
HAS HHB H H 0.000 6.222 -3.979 -3.542
HAS C4D C CR5 0.000 3.034 -4.000 -0.721
HAS CHA C C1 0.000 2.094 -4.296 0.237
HAS HHA H H 0.000 1.440 -3.500 0.552
HAS ND N NR5 0.000 3.923 -4.906 -1.250
HAS FE FE FE 0.000 4.083 -6.820 -0.832
HAS NC N NR5 0.000 4.413 -8.666 -0.247
HAS C4C C CR5 0.000 3.753 -9.377 0.732
HAS CHD C C1 0.000 2.730 -8.867 1.509
HAS HHD H H 0.000 2.293 -9.522 2.244
HAS C3C C CR5 0.000 4.270 -10.723 0.846
HAS CAC C C1 0.000 3.810 -11.707 1.707
HAS HAC H H 0.000 2.816 -11.609 2.109
HAS CBC C C2 0.000 4.570 -12.823 2.083
HAS HBC2 H H 0.000 4.174 -13.580 2.767
HAS HBC1 H H 0.000 5.585 -12.976 1.706
HAS C2C C CR5 0.000 5.260 -10.828 -0.068
HAS CMC C CH3 0.000 6.172 -12.022 -0.301
HAS HMC3 H H 0.000 6.094 -12.338 -1.310
HAS HMC2 H H 0.000 7.175 -11.749 -0.096
HAS HMC1 H H 0.000 5.887 -12.818 0.338
HAS C1C C CR5 0.000 5.332 -9.561 -0.748
HAS CHC C C1 0.000 6.202 -9.293 -1.781
HAS HHC H H 0.000 6.848 -10.092 -2.104
HAS NA N NR5 0.000 2.666 -6.642 0.519
HAS C4A C CR5 0.000 2.224 -7.587 1.418
HAS C3A C CR5 0.000 1.200 -7.042 2.292
HAS CMA C CH3 0.000 0.524 -7.744 3.461
HAS HMA3 H H 0.000 0.754 -7.237 4.363
HAS HMA2 H H 0.000 -0.526 -7.744 3.318
HAS HMA1 H H 0.000 0.869 -8.745 3.524
HAS C2A C CR5 0.000 1.007 -5.765 1.909
HAS CAA C CH2 0.000 0.010 -4.770 2.490
HAS HAA1 H H 0.000 -0.917 -5.314 2.682
HAS HAA2 H H 0.000 -0.168 -4.007 1.729
HAS CBA C CH2 0.000 0.489 -4.103 3.782
HAS HBA1 H H 0.000 1.418 -3.572 3.565
HAS HBA2 H H 0.000 0.681 -4.887 4.518
HAS CGA C C 0.000 -0.534 -3.129 4.335
HAS O2A O OC -0.500 -0.473 -1.924 4.004
HAS O1A O OC -0.500 -1.433 -3.571 5.084
HAS C1A C CR5 0.000 1.922 -5.523 0.822
HAS NB N NR5 0.000 5.572 -6.967 -2.113
HAS C4B C CR5 0.000 6.313 -8.087 -2.435
HAS C3B C CR5 0.000 7.290 -7.796 -3.473
HAS C2B C CR5 0.000 7.168 -6.488 -3.751
HAS CMB C CH3 0.000 8.017 -5.710 -4.743
HAS HMB3 H H 0.000 7.393 -5.278 -5.483
HAS HMB2 H H 0.000 8.543 -4.942 -4.237
HAS HMB1 H H 0.000 8.711 -6.363 -5.208
HAS C1B C CR5 0.000 6.108 -5.977 -2.910
HAS C11 C CH1 0.000 8.230 -8.753 -4.196
HAS H11 H H 0.000 8.824 -8.157 -4.904
HAS O11 O OH1 0.000 9.143 -9.364 -3.280
HAS HO1 H H 0.000 9.727 -9.965 -3.761
HAS C12 C CH2 0.000 7.486 -9.825 -5.010
HAS H121 H H 0.000 6.716 -9.307 -5.586
HAS H122 H H 0.000 7.012 -10.495 -4.290
HAS C13 C CH2 0.000 8.371 -10.634 -5.954
HAS H131 H H 0.000 9.205 -11.019 -5.364
HAS H132 H H 0.000 8.750 -9.945 -6.712
HAS C14 C C1 0.000 7.643 -11.801 -6.639
HAS H14 H H 0.000 6.723 -12.153 -6.203
HAS C15 C C 0.000 8.111 -12.434 -7.800
HAS C26 C CH3 0.000 9.384 -12.001 -8.507
HAS H263 H H 0.000 9.295 -10.991 -8.817
HAS H262 H H 0.000 10.209 -12.093 -7.847
HAS H261 H H 0.000 9.547 -12.614 -9.357
HAS C16 C CH2 0.000 7.327 -13.583 -8.415
HAS H161 H H 0.000 7.154 -13.349 -9.467
HAS H162 H H 0.000 6.369 -13.654 -7.896
HAS C17 C CH2 0.000 8.068 -14.910 -8.302
HAS H171 H H 0.000 8.431 -15.011 -7.277
HAS H172 H H 0.000 8.918 -14.884 -8.987
HAS C18 C C1 0.000 7.170 -16.102 -8.646
HAS H18 H H 0.000 6.305 -15.927 -9.264
HAS C19 C C 0.000 7.412 -17.405 -8.201
HAS C27 C CH3 0.000 8.582 -17.737 -7.286
HAS H273 H H 0.000 9.494 -17.478 -7.763
HAS H272 H H 0.000 8.495 -17.192 -6.381
HAS H271 H H 0.000 8.584 -18.775 -7.070
HAS C20 C CH2 0.000 6.467 -18.532 -8.584
HAS H201 H H 0.000 5.622 -18.098 -9.123
HAS H202 H H 0.000 6.109 -19.001 -7.665
HAS C21 C CH2 0.000 7.149 -19.580 -9.460
HAS H211 H H 0.000 8.144 -19.766 -9.052
HAS H212 H H 0.000 7.240 -19.170 -10.468
HAS C22 C C1 0.000 6.363 -20.895 -9.512
HAS H22 H H 0.000 5.287 -20.861 -9.469
HAS C23 C C 0.000 6.998 -22.138 -9.613
HAS C25 C CH3 0.000 8.513 -22.266 -9.652
HAS H253 H H 0.000 8.894 -21.739 -10.490
HAS H252 H H 0.000 8.929 -21.860 -8.765
HAS H251 H H 0.000 8.784 -23.289 -9.730
HAS C24 C CH2 0.000 6.178 -23.417 -9.638
HAS H241 H H 0.000 5.289 -23.246 -9.027
HAS H242 H H 0.000 6.785 -24.203 -9.184
HAS C28 C CH2 0.000 5.761 -23.839 -11.031
HAS H281 H H 0.000 6.662 -24.101 -11.590
HAS H282 H H 0.000 5.271 -22.989 -11.511
HAS C29 C C1 0.000 4.804 -25.038 -11.010
HAS H29 H H 0.000 4.539 -25.458 -10.055
HAS C30 C C 0.000 4.254 -25.617 -12.161
HAS C32 C CH3 0.000 4.575 -25.096 -13.552
HAS H323 H H 0.000 4.274 -24.082 -13.632
HAS H322 H H 0.000 5.618 -25.167 -13.728
HAS H321 H H 0.000 4.058 -25.672 -14.277
HAS C31 C CH3 0.000 3.308 -26.802 -12.069
HAS H313 H H 0.000 3.799 -27.616 -11.599
HAS H312 H H 0.000 2.453 -26.534 -11.500
HAS H311 H H 0.000 3.003 -27.092 -13.042
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
HAS O2D n/a CGD START
HAS CGD O2D CBD .
HAS O1D CGD . .
HAS CBD CGD CAD .
HAS HBD1 CBD . .
HAS HBD2 CBD . .
HAS CAD CBD C3D .
HAS HAD1 CAD . .
HAS HAD2 CAD . .
HAS C3D CAD C4D .
HAS C2D C3D C1D .
HAS CMD C2D OMD .
HAS HMD CMD . .
HAS OMD CMD . .
HAS C1D C2D CHB .
HAS CHB C1D HHB .
HAS HHB CHB . .
HAS C4D C3D ND .
HAS CHA C4D HHA .
HAS HHA CHA . .
HAS ND C4D FE .
HAS FE ND NB .
HAS NC FE C4C .
HAS C4C NC C3C .
HAS CHD C4C HHD .
HAS HHD CHD . .
HAS C3C C4C C2C .
HAS CAC C3C CBC .
HAS HAC CAC . .
HAS CBC CAC HBC1 .
HAS HBC2 CBC . .
HAS HBC1 CBC . .
HAS C2C C3C C1C .
HAS CMC C2C HMC1 .
HAS HMC3 CMC . .
HAS HMC2 CMC . .
HAS HMC1 CMC . .
HAS C1C C2C CHC .
HAS CHC C1C HHC .
HAS HHC CHC . .
HAS NA FE C4A .
HAS C4A NA C3A .
HAS C3A C4A C2A .
HAS CMA C3A HMA1 .
HAS HMA3 CMA . .
HAS HMA2 CMA . .
HAS HMA1 CMA . .
HAS C2A C3A C1A .
HAS CAA C2A CBA .
HAS HAA1 CAA . .
HAS HAA2 CAA . .
HAS CBA CAA CGA .
HAS HBA1 CBA . .
HAS HBA2 CBA . .
HAS CGA CBA O1A .
HAS O2A CGA . .
HAS O1A CGA . .
HAS C1A C2A . .
HAS NB FE C4B .
HAS C4B NB C3B .
HAS C3B C4B C11 .
HAS C2B C3B C1B .
HAS CMB C2B HMB1 .
HAS HMB3 CMB . .
HAS HMB2 CMB . .
HAS HMB1 CMB . .
HAS C1B C2B . .
HAS C11 C3B C12 .
HAS H11 C11 . .
HAS O11 C11 HO1 .
HAS HO1 O11 . .
HAS C12 C11 C13 .
HAS H121 C12 . .
HAS H122 C12 . .
HAS C13 C12 C14 .
HAS H131 C13 . .
HAS H132 C13 . .
HAS C14 C13 C15 .
HAS H14 C14 . .
HAS C15 C14 C16 .
HAS C26 C15 H261 .
HAS H263 C26 . .
HAS H262 C26 . .
HAS H261 C26 . .
HAS C16 C15 C17 .
HAS H161 C16 . .
HAS H162 C16 . .
HAS C17 C16 C18 .
HAS H171 C17 . .
HAS H172 C17 . .
HAS C18 C17 C19 .
HAS H18 C18 . .
HAS C19 C18 C20 .
HAS C27 C19 H271 .
HAS H273 C27 . .
HAS H272 C27 . .
HAS H271 C27 . .
HAS C20 C19 C21 .
HAS H201 C20 . .
HAS H202 C20 . .
HAS C21 C20 C22 .
HAS H211 C21 . .
HAS H212 C21 . .
HAS C22 C21 C23 .
HAS H22 C22 . .
HAS C23 C22 C24 .
HAS C25 C23 H251 .
HAS H253 C25 . .
HAS H252 C25 . .
HAS H251 C25 . .
HAS C24 C23 C28 .
HAS H241 C24 . .
HAS H242 C24 . .
HAS C28 C24 C29 .
HAS H281 C28 . .
HAS H282 C28 . .
HAS C29 C28 C30 .
HAS H29 C29 . .
HAS C30 C29 C31 .
HAS C32 C30 H321 .
HAS H323 C32 . .
HAS H322 C32 . .
HAS H321 C32 . .
HAS C31 C30 H311 .
HAS H313 C31 . .
HAS H312 C31 . .
HAS H311 C31 . END
HAS CHA C1A . ADD
HAS CHB C1B . ADD
HAS CHC C4B . ADD
HAS CHD C4A . ADD
HAS NA C1A . ADD
HAS NB C1B . ADD
HAS NC C1C . ADD
HAS ND C1D . ADD
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
HAS NA FE single 2.090 0.020
HAS NB FE single 2.090 0.020
HAS NC FE single 2.090 0.020
HAS FE ND single 2.090 0.020
HAS CHA C1A double 1.483 0.020
HAS CHA C4D single 1.483 0.020
HAS HHA CHA single 1.077 0.020
HAS CHB C1D double 1.483 0.020
HAS CHB C1B single 1.483 0.020
HAS HHB CHB single 1.077 0.020
HAS CHC C4B double 1.483 0.020
HAS CHC C1C single 1.483 0.020
HAS HHC CHC single 1.077 0.020
HAS CHD C4C single 1.483 0.020
HAS CHD C4A double 1.483 0.020
HAS HHD CHD single 1.077 0.020
HAS NA C1A single 1.337 0.020
HAS C4A NA single 1.337 0.020
HAS C1A C2A single 1.490 0.020
HAS C2A C3A double 1.490 0.020
HAS CAA C2A single 1.510 0.020
HAS C3A C4A single 1.490 0.020
HAS CMA C3A single 1.506 0.020
HAS HMA1 CMA single 1.059 0.020
HAS HMA2 CMA single 1.059 0.020
HAS HMA3 CMA single 1.059 0.020
HAS OMD CMD double 1.220 0.020
HAS CBA CAA single 1.524 0.020
HAS HAA1 CAA single 1.092 0.020
HAS HAA2 CAA single 1.092 0.020
HAS CGA CBA single 1.510 0.020
HAS HBA1 CBA single 1.092 0.020
HAS HBA2 CBA single 1.092 0.020
HAS O1A CGA deloc 1.250 0.020
HAS O2A CGA deloc 1.250 0.020
HAS NB C1B double 1.337 0.020
HAS C4B NB single 1.337 0.020
HAS C1B C2B single 1.490 0.020
HAS C2B C3B double 1.490 0.020
HAS CMB C2B single 1.506 0.020
HAS C3B C4B single 1.490 0.020
HAS C11 C3B single 1.480 0.020
HAS HMB1 CMB single 1.059 0.020
HAS HMB2 CMB single 1.059 0.020
HAS HMB3 CMB single 1.059 0.020
HAS NC C1C single 1.337 0.020
HAS C4C NC single 1.337 0.020
HAS C1C C2C double 1.490 0.020
HAS C2C C3C single 1.490 0.020
HAS CMC C2C single 1.506 0.020
HAS C3C C4C double 1.490 0.020
HAS CAC C3C single 1.483 0.020
HAS HMC1 CMC single 1.059 0.020
HAS HMC2 CMC single 1.059 0.020
HAS HMC3 CMC single 1.059 0.020
HAS CBC CAC double 1.320 0.020
HAS HAC CAC single 1.077 0.020
HAS HBC1 CBC single 1.077 0.020
HAS HBC2 CBC single 1.077 0.020
HAS ND C1D single 1.337 0.020
HAS ND C4D double 1.337 0.020
HAS C1D C2D single 1.490 0.020
HAS C2D C3D double 1.490 0.020
HAS CMD C2D single 1.483 0.020
HAS C4D C3D single 1.490 0.020
HAS C3D CAD single 1.510 0.020
HAS HMD CMD single 1.077 0.020
HAS CAD CBD single 1.524 0.020
HAS HAD1 CAD single 1.092 0.020
HAS HAD2 CAD single 1.092 0.020
HAS CBD CGD single 1.510 0.020
HAS HBD1 CBD single 1.092 0.020
HAS HBD2 CBD single 1.092 0.020
HAS O1D CGD deloc 1.250 0.020
HAS CGD O2D deloc 1.250 0.020
HAS O11 C11 single 1.432 0.020
HAS C12 C11 single 1.524 0.020
HAS H11 C11 single 1.099 0.020
HAS HO1 O11 single 0.967 0.020
HAS C13 C12 single 1.524 0.020
HAS H121 C12 single 1.092 0.020
HAS H122 C12 single 1.092 0.020
HAS C14 C13 single 1.510 0.020
HAS H131 C13 single 1.092 0.020
HAS H132 C13 single 1.092 0.020
HAS C15 C14 double 1.340 0.020
HAS H14 C14 single 1.077 0.020
HAS C16 C15 single 1.510 0.020
HAS C26 C15 single 1.500 0.020
HAS C17 C16 single 1.524 0.020
HAS H161 C16 single 1.092 0.020
HAS H162 C16 single 1.092 0.020
HAS C18 C17 single 1.510 0.020
HAS H171 C17 single 1.092 0.020
HAS H172 C17 single 1.092 0.020
HAS C19 C18 double 1.340 0.020
HAS H18 C18 single 1.077 0.020
HAS C20 C19 single 1.510 0.020
HAS C27 C19 single 1.500 0.020
HAS C21 C20 single 1.524 0.020
HAS H201 C20 single 1.092 0.020
HAS H202 C20 single 1.092 0.020
HAS C22 C21 single 1.510 0.020
HAS H211 C21 single 1.092 0.020
HAS H212 C21 single 1.092 0.020
HAS C23 C22 double 1.340 0.020
HAS H22 C22 single 1.077 0.020
HAS C24 C23 single 1.510 0.020
HAS C25 C23 single 1.500 0.020
HAS C28 C24 single 1.524 0.020
HAS H241 C24 single 1.092 0.020
HAS H242 C24 single 1.092 0.020
HAS H251 C25 single 1.059 0.020
HAS H252 C25 single 1.059 0.020
HAS H253 C25 single 1.059 0.020
HAS H261 C26 single 1.059 0.020
HAS H262 C26 single 1.059 0.020
HAS H263 C26 single 1.059 0.020
HAS H271 C27 single 1.059 0.020
HAS H272 C27 single 1.059 0.020
HAS H273 C27 single 1.059 0.020
HAS C29 C28 single 1.510 0.020
HAS H281 C28 single 1.092 0.020
HAS H282 C28 single 1.092 0.020
HAS C30 C29 double 1.340 0.020
HAS H29 C29 single 1.077 0.020
HAS C31 C30 single 1.500 0.020
HAS C32 C30 single 1.500 0.020
HAS H311 C31 single 1.059 0.020
HAS H312 C31 single 1.059 0.020
HAS H313 C31 single 1.059 0.020
HAS H321 C32 single 1.059 0.020
HAS H322 C32 single 1.059 0.020
HAS H323 C32 single 1.059 0.020
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
HAS O2D CGD O1D 123.000 3.000
HAS O2D CGD CBD 118.500 3.000
HAS O1D CGD CBD 118.500 3.000
HAS CGD CBD HBD1 109.470 3.000
HAS CGD CBD HBD2 109.470 3.000
HAS CGD CBD CAD 109.470 3.000
HAS HBD1 CBD HBD2 107.900 3.000
HAS HBD1 CBD CAD 109.470 3.000
HAS HBD2 CBD CAD 109.470 3.000
HAS CBD CAD HAD1 109.470 3.000
HAS CBD CAD HAD2 109.470 3.000
HAS CBD CAD C3D 109.470 3.000
HAS HAD1 CAD HAD2 107.900 3.000
HAS HAD1 CAD C3D 109.470 3.000
HAS HAD2 CAD C3D 109.470 3.000
HAS CAD C3D C2D 126.000 3.000
HAS CAD C3D C4D 126.000 3.000
HAS C2D C3D C4D 108.000 3.000
HAS C3D C2D CMD 117.000 3.000
HAS C3D C2D C1D 108.000 3.000
HAS CMD C2D C1D 117.000 3.000
HAS C2D CMD HMD 120.000 3.000
HAS C2D CMD OMD 120.000 3.000
HAS HMD CMD OMD 123.000 3.000
HAS C2D C1D CHB 117.000 3.000
HAS C2D C1D ND 108.000 3.000
HAS CHB C1D ND 108.000 3.000
HAS C1D CHB HHB 120.000 3.000
HAS C1D CHB C1B 120.000 3.000
HAS HHB CHB C1B 120.000 3.000
HAS C3D C4D CHA 117.000 3.000
HAS C3D C4D ND 108.000 3.000
HAS CHA C4D ND 108.000 3.000
HAS C4D CHA HHA 120.000 3.000
HAS C4D CHA C1A 120.000 3.000
HAS HHA CHA C1A 120.000 3.000
HAS C4D ND FE 126.000 3.000
HAS C4D ND C1D 108.000 3.000
HAS FE ND C1D 126.000 3.000
HAS ND FE NC 180.000 3.000
HAS ND FE NA 90.000 3.000
HAS ND FE NB 90.000 3.000
HAS NC FE NA 90.000 3.000
HAS NC FE NB 90.000 3.000
HAS NA FE NB 180.000 3.000
HAS FE NC C4C 126.000 3.000
HAS FE NC C1C 126.000 3.000
HAS C4C NC C1C 108.000 3.000
HAS NC C4C CHD 108.000 3.000
HAS NC C4C C3C 108.000 3.000
HAS CHD C4C C3C 117.000 3.000
HAS C4C CHD HHD 120.000 3.000
HAS C4C CHD C4A 120.000 3.000
HAS HHD CHD C4A 120.000 3.000
HAS C4C C3C CAC 117.000 3.000
HAS C4C C3C C2C 108.000 3.000
HAS CAC C3C C2C 117.000 3.000
HAS C3C CAC HAC 120.000 3.000
HAS C3C CAC CBC 120.000 3.000
HAS HAC CAC CBC 120.000 3.000
HAS CAC CBC HBC2 120.000 3.000
HAS CAC CBC HBC1 120.000 3.000
HAS HBC2 CBC HBC1 120.000 3.000
HAS C3C C2C CMC 126.000 3.000
HAS C3C C2C C1C 108.000 3.000
HAS CMC C2C C1C 126.000 3.000
HAS C2C CMC HMC3 109.470 3.000
HAS C2C CMC HMC2 109.470 3.000
HAS C2C CMC HMC1 109.470 3.000
HAS HMC3 CMC HMC2 109.470 3.000
HAS HMC3 CMC HMC1 109.470 3.000
HAS HMC2 CMC HMC1 109.470 3.000
HAS C2C C1C CHC 117.000 3.000
HAS C2C C1C NC 108.000 3.000
HAS CHC C1C NC 108.000 3.000
HAS C1C CHC HHC 120.000 3.000
HAS C1C CHC C4B 120.000 3.000
HAS HHC CHC C4B 120.000 3.000
HAS FE NA C4A 126.000 3.000
HAS FE NA C1A 126.000 3.000
HAS C4A NA C1A 108.000 3.000
HAS NA C4A C3A 108.000 3.000
HAS NA C4A CHD 108.000 3.000
HAS C3A C4A CHD 117.000 3.000
HAS C4A C3A CMA 126.000 3.000
HAS C4A C3A C2A 108.000 3.000
HAS CMA C3A C2A 126.000 3.000
HAS C3A CMA HMA3 109.470 3.000
HAS C3A CMA HMA2 109.470 3.000
HAS C3A CMA HMA1 109.470 3.000
HAS HMA3 CMA HMA2 109.470 3.000
HAS HMA3 CMA HMA1 109.470 3.000
HAS HMA2 CMA HMA1 109.470 3.000
HAS C3A C2A CAA 126.000 3.000
HAS C3A C2A C1A 108.000 3.000
HAS CAA C2A C1A 126.000 3.000
HAS C2A CAA HAA1 109.470 3.000
HAS C2A CAA HAA2 109.470 3.000
HAS C2A CAA CBA 109.470 3.000
HAS HAA1 CAA HAA2 107.900 3.000
HAS HAA1 CAA CBA 109.470 3.000
HAS HAA2 CAA CBA 109.470 3.000
HAS CAA CBA HBA1 109.470 3.000
HAS CAA CBA HBA2 109.470 3.000
HAS CAA CBA CGA 109.470 3.000
HAS HBA1 CBA HBA2 107.900 3.000
HAS HBA1 CBA CGA 109.470 3.000
HAS HBA2 CBA CGA 109.470 3.000
HAS CBA CGA O2A 118.500 3.000
HAS CBA CGA O1A 118.500 3.000
HAS O2A CGA O1A 123.000 3.000
HAS C2A C1A CHA 117.000 3.000
HAS C2A C1A NA 108.000 3.000
HAS CHA C1A NA 108.000 3.000
HAS FE NB C4B 126.000 3.000
HAS FE NB C1B 126.000 3.000
HAS C4B NB C1B 108.000 3.000
HAS NB C4B C3B 108.000 3.000
HAS NB C4B CHC 108.000 3.000
HAS C3B C4B CHC 117.000 3.000
HAS C4B C3B C2B 108.000 3.000
HAS C4B C3B C11 126.000 3.000
HAS C2B C3B C11 126.000 3.000
HAS C3B C2B CMB 126.000 3.000
HAS C3B C2B C1B 108.000 3.000
HAS CMB C2B C1B 126.000 3.000
HAS C2B CMB HMB3 109.470 3.000
HAS C2B CMB HMB2 109.470 3.000
HAS C2B CMB HMB1 109.470 3.000
HAS HMB3 CMB HMB2 109.470 3.000
HAS HMB3 CMB HMB1 109.470 3.000
HAS HMB2 CMB HMB1 109.470 3.000
HAS C2B C1B CHB 117.000 3.000
HAS C2B C1B NB 108.000 3.000
HAS CHB C1B NB 108.000 3.000
HAS C3B C11 H11 109.470 3.000
HAS C3B C11 O11 109.500 3.000
HAS C3B C11 C12 109.470 3.000
HAS H11 C11 O11 109.470 3.000
HAS H11 C11 C12 108.340 3.000
HAS O11 C11 C12 109.470 3.000
HAS C11 O11 HO1 109.470 3.000
HAS C11 C12 H121 109.470 3.000
HAS C11 C12 H122 109.470 3.000
HAS C11 C12 C13 111.000 3.000
HAS H121 C12 H122 107.900 3.000
HAS H121 C12 C13 109.470 3.000
HAS H122 C12 C13 109.470 3.000
HAS C12 C13 H131 109.470 3.000
HAS C12 C13 H132 109.470 3.000
HAS C12 C13 C14 109.470 3.000
HAS H131 C13 H132 107.900 3.000
HAS H131 C13 C14 109.470 3.000
HAS H132 C13 C14 109.470 3.000
HAS C13 C14 H14 120.000 3.000
HAS C13 C14 C15 120.500 3.000
HAS H14 C14 C15 120.000 3.000
HAS C14 C15 C26 120.000 3.000
HAS C14 C15 C16 120.000 3.000
HAS C26 C15 C16 120.000 3.000
HAS C15 C26 H263 109.470 3.000
HAS C15 C26 H262 109.470 3.000
HAS C15 C26 H261 109.470 3.000
HAS H263 C26 H262 109.470 3.000
HAS H263 C26 H261 109.470 3.000
HAS H262 C26 H261 109.470 3.000
HAS C15 C16 H161 109.470 3.000
HAS C15 C16 H162 109.470 3.000
HAS C15 C16 C17 109.470 3.000
HAS H161 C16 H162 107.900 3.000
HAS H161 C16 C17 109.470 3.000
HAS H162 C16 C17 109.470 3.000
HAS C16 C17 H171 109.470 3.000
HAS C16 C17 H172 109.470 3.000
HAS C16 C17 C18 109.470 3.000
HAS H171 C17 H172 107.900 3.000
HAS H171 C17 C18 109.470 3.000
HAS H172 C17 C18 109.470 3.000
HAS C17 C18 H18 120.000 3.000
HAS C17 C18 C19 120.500 3.000
HAS H18 C18 C19 120.000 3.000
HAS C18 C19 C27 120.000 3.000
HAS C18 C19 C20 120.000 3.000
HAS C27 C19 C20 120.000 3.000
HAS C19 C27 H273 109.470 3.000
HAS C19 C27 H272 109.470 3.000
HAS C19 C27 H271 109.470 3.000
HAS H273 C27 H272 109.470 3.000
HAS H273 C27 H271 109.470 3.000
HAS H272 C27 H271 109.470 3.000
HAS C19 C20 H201 109.470 3.000
HAS C19 C20 H202 109.470 3.000
HAS C19 C20 C21 109.470 3.000
HAS H201 C20 H202 107.900 3.000
HAS H201 C20 C21 109.470 3.000
HAS H202 C20 C21 109.470 3.000
HAS C20 C21 H211 109.470 3.000
HAS C20 C21 H212 109.470 3.000
HAS C20 C21 C22 109.470 3.000
HAS H211 C21 H212 107.900 3.000
HAS H211 C21 C22 109.470 3.000
HAS H212 C21 C22 109.470 3.000
HAS C21 C22 H22 120.000 3.000
HAS C21 C22 C23 120.500 3.000
HAS H22 C22 C23 120.000 3.000
HAS C22 C23 C25 120.000 3.000
HAS C22 C23 C24 120.000 3.000
HAS C25 C23 C24 120.000 3.000
HAS C23 C25 H253 109.470 3.000
HAS C23 C25 H252 109.470 3.000
HAS C23 C25 H251 109.470 3.000
HAS H253 C25 H252 109.470 3.000
HAS H253 C25 H251 109.470 3.000
HAS H252 C25 H251 109.470 3.000
HAS C23 C24 H241 109.470 3.000
HAS C23 C24 H242 109.470 3.000
HAS C23 C24 C28 109.470 3.000
HAS H241 C24 H242 107.900 3.000
HAS H241 C24 C28 109.470 3.000
HAS H242 C24 C28 109.470 3.000
HAS C24 C28 H281 109.470 3.000
HAS C24 C28 H282 109.470 3.000
HAS C24 C28 C29 109.470 3.000
HAS H281 C28 H282 107.900 3.000
HAS H281 C28 C29 109.470 3.000
HAS H282 C28 C29 109.470 3.000
HAS C28 C29 H29 120.000 3.000
HAS C28 C29 C30 120.500 3.000
HAS H29 C29 C30 120.000 3.000
HAS C29 C30 C32 120.000 3.000
HAS C29 C30 C31 120.000 3.000
HAS C32 C30 C31 120.000 3.000
HAS C30 C32 H323 109.470 3.000
HAS C30 C32 H322 109.470 3.000
HAS C30 C32 H321 109.470 3.000
HAS H323 C32 H322 109.470 3.000
HAS H323 C32 H321 109.470 3.000
HAS H322 C32 H321 109.470 3.000
HAS C30 C31 H313 109.470 3.000
HAS C30 C31 H312 109.470 3.000
HAS C30 C31 H311 109.470 3.000
HAS H313 C31 H312 109.470 3.000
HAS H313 C31 H311 109.470 3.000
HAS H312 C31 H311 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
HAS var_1 O2D CGD CBD CAD -60.231 20.000 3
HAS var_2 CGD CBD CAD C3D 176.884 20.000 3
HAS var_3 CBD CAD C3D C4D -80.587 20.000 2
HAS CONST_1 CAD C3D C2D C1D 180.000 0.000 0
HAS var_4 C3D C2D CMD OMD 150.872 20.000 1
HAS CONST_2 C3D C2D C1D CHB 180.000 0.000 0
HAS var_5 C2D C1D CHB C1B 180.000 20.000 1
HAS var_6 C1D CHB C1B C2B 180.000 20.000 1
HAS CONST_3 CAD C3D C4D ND 180.000 0.000 0
HAS var_7 C3D C4D CHA C1A 180.000 20.000 1
HAS var_8 C4D CHA C1A C2A 180.000 20.000 1
HAS CONST_4 C3D C4D ND FE 180.000 0.000 0
HAS CONST_5 C4D ND C1D C2D 0.000 0.000 0
HAS var_9 C4D ND FE NA 0.000 20.000 1
HAS var_10 C4C NC FE NA 0.000 20.000 1
HAS CONST_6 FE NC C1C C2C 180.000 0.000 0
HAS CONST_7 FE NC C4C C3C 180.000 0.000 0
HAS var_11 NC C4C CHD C4A 0.000 20.000 1
HAS var_12 C4C CHD C4A NA 0.000 20.000 1
HAS CONST_8 NC C4C C3C C2C 0.000 0.000 0
HAS var_13 C4C C3C CAC CBC -159.441 20.000 1
HAS CONST_9 C3C CAC CBC HBC1 -0.064 0.000 0
HAS CONST_10 C4C C3C C2C C1C 0.000 0.000 0
HAS var_14 C3C C2C CMC HMC1 3.100 20.000 1
HAS CONST_11 C3C C2C C1C CHC 180.000 0.000 0
HAS var_15 C2C C1C CHC C4B 180.000 20.000 1
HAS var_16 C1C CHC C4B NB 0.000 20.000 1
HAS var_17 C1A NA FE ND 0.000 20.000 1
HAS CONST_12 FE NA C1A C2A 180.000 0.000 0
HAS CONST_13 FE NA C4A C3A 180.000 0.000 0
HAS CONST_14 NA C4A C3A C2A 0.000 0.000 0
HAS var_18 C4A C3A CMA HMA1 -3.439 20.000 1
HAS CONST_15 C4A C3A C2A C1A 0.000 0.000 0
HAS var_19 C3A C2A CAA CBA 80.919 20.000 2
HAS var_20 C2A CAA CBA CGA -179.545 20.000 3
HAS var_21 CAA CBA CGA O1A 86.304 20.000 3
HAS CONST_16 C3A C2A C1A CHA 180.000 0.000 0
HAS var_22 C1B NB FE ND 0.000 20.000 1
HAS CONST_17 FE NB C1B C2B 180.000 0.000 0
HAS CONST_18 FE NB C4B C3B 180.000 0.000 0
HAS CONST_19 NB C4B C3B C11 180.000 0.000 0
HAS CONST_20 C4B C3B C2B C1B 0.000 0.000 0
HAS var_23 C3B C2B CMB HMB1 1.403 20.000 1
HAS CONST_21 C3B C2B C1B CHB 180.000 0.000 0
HAS var_24 C4B C3B C11 C12 62.445 20.000 1
HAS var_25 C3B C11 O11 HO1 179.958 20.000 1
HAS var_26 C3B C11 C12 C13 169.001 20.000 3
HAS var_27 C11 C12 C13 C14 173.465 20.000 3
HAS var_28 C12 C13 C14 C15 161.188 20.000 1
HAS CONST_22 C13 C14 C15 C16 -179.924 0.000 0
HAS var_29 C14 C15 C26 H261 179.996 20.000 1
HAS var_30 C14 C15 C16 C17 -112.318 20.000 3
HAS var_31 C15 C16 C17 C18 167.948 20.000 3
HAS var_32 C16 C17 C18 C19 -157.135 20.000 1
HAS CONST_23 C17 C18 C19 C20 179.710 0.000 0
HAS var_33 C18 C19 C27 H271 179.955 20.000 1
HAS var_34 C18 C19 C20 C21 115.569 20.000 3
HAS var_35 C19 C20 C21 C22 163.233 20.000 3
HAS var_36 C20 C21 C22 C23 -146.312 20.000 1
HAS CONST_24 C21 C22 C23 C24 178.990 0.000 0
HAS var_37 C22 C23 C25 H251 179.945 20.000 1
HAS var_38 C22 C23 C24 C28 89.182 20.000 3
HAS var_39 C23 C24 C28 C29 -173.466 20.000 3
HAS var_40 C24 C28 C29 C30 179.199 20.000 1
HAS CONST_25 C28 C29 C30 C31 -179.806 0.000 0
HAS var_41 C29 C30 C32 H321 -179.963 20.000 1
HAS var_42 C29 C30 C31 H311 179.962 20.000 1
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
HAS chir_01 C11 C3B O11 C12 negativ
HAS chir_02 FE ND NC NA cross2
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
HAS plan-1 CHA 0.020
HAS plan-1 C1A 0.020
HAS plan-1 C4D 0.020
HAS plan-1 HHA 0.020
HAS plan-2 CHB 0.020
HAS plan-2 C1B 0.020
HAS plan-2 C1D 0.020
HAS plan-2 HHB 0.020
HAS plan-3 CHC 0.020
HAS plan-3 C4B 0.020
HAS plan-3 C1C 0.020
HAS plan-3 HHC 0.020
HAS plan-4 CHD 0.020
HAS plan-4 C4A 0.020
HAS plan-4 C4C 0.020
HAS plan-4 HHD 0.020
HAS plan-5 NA 0.020
HAS plan-5 FE 0.020
HAS plan-5 C1A 0.020
HAS plan-5 C4A 0.020
HAS plan-5 C2A 0.020
HAS plan-5 C3A 0.020
HAS plan-5 CHA 0.020
HAS plan-5 CAA 0.020
HAS plan-5 CMA 0.020
HAS plan-5 CHD 0.020
HAS plan-5 HHA 0.020
HAS plan-5 HHD 0.020
HAS plan-6 CGA 0.020
HAS plan-6 CBA 0.020
HAS plan-6 O1A 0.020
HAS plan-6 O2A 0.020
HAS plan-7 NB 0.020
HAS plan-7 FE 0.020
HAS plan-7 C1B 0.020
HAS plan-7 C4B 0.020
HAS plan-7 C2B 0.020
HAS plan-7 C3B 0.020
HAS plan-7 CHB 0.020
HAS plan-7 CMB 0.020
HAS plan-7 C11 0.020
HAS plan-7 CHC 0.020
HAS plan-7 HHB 0.020
HAS plan-7 HHC 0.020
HAS plan-8 NC 0.020
HAS plan-8 FE 0.020
HAS plan-8 C1C 0.020
HAS plan-8 C4C 0.020
HAS plan-8 C2C 0.020
HAS plan-8 C3C 0.020
HAS plan-8 CHC 0.020
HAS plan-8 CMC 0.020
HAS plan-8 CAC 0.020
HAS plan-8 CHD 0.020
HAS plan-8 HHC 0.020
HAS plan-8 HAC 0.020
HAS plan-8 HHD 0.020
HAS plan-9 CAC 0.020
HAS plan-9 C3C 0.020
HAS plan-9 CBC 0.020
HAS plan-9 HAC 0.020
HAS plan-9 HBC1 0.020
HAS plan-9 HBC2 0.020
HAS plan-10 ND 0.020
HAS plan-10 FE 0.020
HAS plan-10 C1D 0.020
HAS plan-10 C4D 0.020
HAS plan-10 C2D 0.020
HAS plan-10 C3D 0.020
HAS plan-10 CHB 0.020
HAS plan-10 CMD 0.020
HAS plan-10 CAD 0.020
HAS plan-10 CHA 0.020
HAS plan-10 HHB 0.020
HAS plan-10 HMD 0.020
HAS plan-10 HHA 0.020
HAS plan-11 CMD 0.020
HAS plan-11 OMD 0.020
HAS plan-11 C2D 0.020
HAS plan-11 HMD 0.020
HAS plan-12 CGD 0.020
HAS plan-12 CBD 0.020
HAS plan-12 O1D 0.020
HAS plan-12 O2D 0.020
HAS plan-13 C14 0.020
HAS plan-13 C13 0.020
HAS plan-13 C15 0.020
HAS plan-13 H14 0.020
HAS plan-13 C16 0.020
HAS plan-13 C26 0.020
HAS plan-14 C18 0.020
HAS plan-14 C17 0.020
HAS plan-14 C19 0.020
HAS plan-14 H18 0.020
HAS plan-14 C20 0.020
HAS plan-14 C27 0.020
HAS plan-15 C22 0.020
HAS plan-15 C21 0.020
HAS plan-15 C23 0.020
HAS plan-15 H22 0.020
HAS plan-15 C24 0.020
HAS plan-15 C25 0.020
HAS plan-16 C29 0.020
HAS plan-16 C28 0.020
HAS plan-16 C30 0.020
HAS plan-16 H29 0.020
HAS plan-16 C31 0.020
HAS plan-16 C32 0.020
# ------------------------------------------------------
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