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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
CAI CAI 'CARBOMYCIN A ' non-polymer 126 59 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAI
#
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
CAI O17 O O -0.500 0.000 0.000 0.000
CAI C17 C C 0.000 -0.391 0.964 -0.695
CAI C18 C CH3 0.000 0.091 2.358 -0.391
CAI H183 H H 0.000 -0.193 2.624 0.595
CAI H182 H H 0.000 1.146 2.395 -0.475
CAI H181 H H 0.000 -0.342 3.040 -1.077
CAI O3 O O2 -0.500 -1.184 0.769 -1.643
CAI C3 C CH1 0.000 -1.708 -0.589 -2.005
CAI H3 H H 0.000 -1.746 -1.205 -1.095
CAI C2 C CH2 0.000 -0.755 -1.252 -3.003
CAI H22 H H 0.000 -0.231 -0.481 -3.572
CAI H21A H H 0.000 -1.326 -1.883 -3.687
CAI C4 C CH1 0.000 -3.112 -0.523 -2.609
CAI H4 H H 0.000 -3.156 -1.157 -3.505
CAI O4 O O2 0.000 -3.414 0.828 -2.966
CAI C19 C CH3 0.000 -2.976 1.006 -4.314
CAI H193 H H 0.000 -1.934 0.825 -4.374
CAI H192 H H 0.000 -3.489 0.328 -4.945
CAI H191 H H 0.000 -3.180 1.999 -4.623
CAI C5 C CH1 0.000 -4.132 -1.019 -1.582
CAI H5 H H 0.000 -3.666 -1.048 -0.588
CAI C6 C CH1 0.000 -4.602 -2.423 -1.967
CAI H6 H H 0.000 -5.509 -2.350 -2.583
CAI C7 C CH2 0.000 -4.910 -3.223 -0.701
CAI H71 H H 0.000 -5.585 -2.648 -0.063
CAI H72 H H 0.000 -3.981 -3.419 -0.161
CAI C8 C CH1 0.000 -5.571 -4.550 -1.081
CAI H8 H H 0.000 -6.540 -4.636 -0.570
CAI C22 C CH3 0.000 -5.787 -4.596 -2.595
CAI H223 H H 0.000 -5.953 -3.615 -2.959
CAI H222 H H 0.000 -4.928 -5.005 -3.063
CAI H221 H H 0.000 -6.628 -5.201 -2.815
CAI C9 C C 0.000 -4.679 -5.691 -0.665
CAI O9 O O 0.000 -5.047 -6.470 0.189
CAI C10 C C1 0.000 -3.369 -5.858 -1.294
CAI H10 H H 0.000 -3.049 -5.173 -2.060
CAI C11 C C1 0.000 -2.570 -6.860 -0.918
CAI H11 H H 0.000 -2.889 -7.547 -0.153
CAI C12 C CH1 0.000 -1.219 -7.025 -1.568
CAI H12 H H 0.000 -1.210 -7.253 -2.643
CAI O12 O O2 0.000 -0.165 -7.582 -0.780
CAI C13 C CH1 0.000 -0.064 -6.179 -1.030
CAI H13 H H 0.000 -0.289 -5.508 -0.189
CAI C14 C CH2 0.000 0.997 -5.706 -2.025
CAI H141 H H 0.000 0.627 -5.842 -3.044
CAI H142 H H 0.000 1.909 -6.290 -1.890
CAI C15 C CH1 0.000 1.297 -4.225 -1.783
CAI H15 H H 0.000 1.250 -4.026 -0.704
CAI C16 C CH3 0.000 2.706 -3.901 -2.283
CAI H163 H H 0.000 3.412 -4.494 -1.761
CAI H162 H H 0.000 2.770 -4.109 -3.320
CAI H161 H H 0.000 2.914 -2.876 -2.116
CAI O15 O O2 -0.500 0.325 -3.322 -2.484
CAI C1 C C 0.000 0.247 -2.095 -2.256
CAI O1 O O -0.500 1.000 -1.567 -1.409
CAI C20 C CH2 0.000 -3.502 -3.129 -2.762
CAI H201 H H 0.000 -3.198 -2.499 -3.600
CAI H202 H H 0.000 -3.880 -4.081 -3.141
CAI C21 C C1 0.000 -2.316 -3.380 -1.865
CAI H21 H H 0.000 -2.131 -2.734 -1.024
CAI O21 O O 0.000 -1.574 -4.305 -2.090
CAI O1A O O2 0.000 -5.252 -0.132 -1.557
CAI C1A C CH1 0.000 -4.963 0.870 -0.581
CAI HC1A H H 0.000 -4.001 1.346 -0.819
CAI O5A O O2 0.000 -4.889 0.268 0.710
CAI C5A C CH1 0.000 -4.424 1.260 1.623
CAI HC5A H H 0.000 -3.498 1.708 1.236
CAI C6A C CH3 0.000 -4.147 0.612 2.981
CAI H6A3 H H 0.000 -3.705 1.324 3.629
CAI H6A2 H H 0.000 -5.056 0.269 3.402
CAI H6A1 H H 0.000 -3.486 -0.206 2.855
CAI C4A C CH1 0.000 -5.486 2.351 1.788
CAI HC4A H H 0.000 -6.420 1.902 2.153
CAI C3A C CH1 0.000 -5.733 3.016 0.430
CAI HC3A H H 0.000 -4.829 3.555 0.113
CAI N3A N NT 0.000 -6.856 3.958 0.540
CAI C8A C CH3 0.000 -8.085 3.158 0.480
CAI H8A3 H H 0.000 -8.919 3.775 0.693
CAI H8A2 H H 0.000 -8.190 2.745 -0.490
CAI H8A1 H H 0.000 -8.033 2.376 1.192
CAI C7A C CH3 0.000 -6.831 4.788 -0.672
CAI H7A3 H H 0.000 -5.849 5.153 -0.830
CAI H7A2 H H 0.000 -7.129 4.206 -1.505
CAI H7A1 H H 0.000 -7.496 5.603 -0.555
CAI C2A C CH1 0.000 -6.070 1.927 -0.595
CAI HC2A H H 0.000 -7.030 1.459 -0.333
CAI O2A O OH1 0.000 -6.160 2.509 -1.897
CAI HO2A H H 0.000 -6.373 1.821 -2.543
CAI O1B O O2 0.000 -5.027 3.327 2.725
CAI C1B C CH1 0.000 -5.709 3.073 3.954
CAI HC1B H H 0.000 -5.726 1.991 4.145
CAI O5B O O2 0.000 -7.047 3.558 3.864
CAI C5B C CH1 0.000 -6.985 4.918 3.438
CAI HC5B H H 0.000 -6.374 4.989 2.528
CAI C6B C CH3 0.000 -8.399 5.422 3.143
CAI H6B3 H H 0.000 -8.835 4.829 2.381
CAI H6B2 H H 0.000 -8.989 5.356 4.021
CAI H6B1 H H 0.000 -8.356 6.431 2.823
CAI C4B C CH1 0.000 -6.358 5.776 4.540
CAI HC4B H H 0.000 -6.949 5.656 5.459
CAI C3B C CT 0.000 -4.932 5.284 4.806
CAI O3B O OH1 0.000 -4.116 5.524 3.658
CAI HO3B H H 0.000 -3.221 5.201 3.827
CAI C7B C CH3 0.000 -4.350 6.023 6.013
CAI H7B3 H H 0.000 -4.319 7.062 5.811
CAI H7B2 H H 0.000 -4.958 5.847 6.863
CAI H7B1 H H 0.000 -3.369 5.672 6.204
CAI C2B C CH2 0.000 -4.978 3.779 5.098
CAI H2B2 H H 0.000 -5.510 3.603 6.035
CAI H2B1 H H 0.000 -3.962 3.389 5.178
CAI O4B O O2 -0.500 -6.392 7.220 4.134
CAI C1C C C 0.000 -7.353 7.978 4.392
CAI O1C O O -0.500 -8.345 7.541 5.016
CAI C2C C CH2 0.000 -7.316 9.419 3.950
CAI H2C1 H H 0.000 -7.227 9.464 2.863
CAI H2C2 H H 0.000 -6.456 9.916 4.405
CAI C3C C CH1 0.000 -8.603 10.120 4.388
CAI HC3C H H 0.000 -8.736 9.997 5.472
CAI C5C C CH3 0.000 -9.794 9.503 3.654
CAI H5C3 H H 0.000 -9.859 8.472 3.887
CAI H5C2 H H 0.000 -10.686 9.989 3.956
CAI H5C1 H H 0.000 -9.666 9.621 2.609
CAI C4C C CH3 0.000 -8.512 11.610 4.051
CAI H4C3 H H 0.000 -9.403 12.097 4.354
CAI H4C2 H H 0.000 -7.687 12.038 4.559
CAI H4C1 H H 0.000 -8.382 11.730 3.006
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
CAI O17 n/a C17 START
CAI C17 O17 O3 .
CAI C18 C17 H181 .
CAI H183 C18 . .
CAI H182 C18 . .
CAI H181 C18 . .
CAI O3 C17 C3 .
CAI C3 O3 C4 .
CAI H3 C3 . .
CAI C2 C3 H21A .
CAI H22 C2 . .
CAI H21A C2 . .
CAI C4 C3 C5 .
CAI H4 C4 . .
CAI O4 C4 C19 .
CAI C19 O4 H191 .
CAI H193 C19 . .
CAI H192 C19 . .
CAI H191 C19 . .
CAI C5 C4 O1A .
CAI H5 C5 . .
CAI C6 C5 C20 .
CAI H6 C6 . .
CAI C7 C6 C8 .
CAI H71 C7 . .
CAI H72 C7 . .
CAI C8 C7 C9 .
CAI H8 C8 . .
CAI C22 C8 H221 .
CAI H223 C22 . .
CAI H222 C22 . .
CAI H221 C22 . .
CAI C9 C8 C10 .
CAI O9 C9 . .
CAI C10 C9 C11 .
CAI H10 C10 . .
CAI C11 C10 C12 .
CAI H11 C11 . .
CAI C12 C11 O12 .
CAI H12 C12 . .
CAI O12 C12 C13 .
CAI C13 O12 C14 .
CAI H13 C13 . .
CAI C14 C13 C15 .
CAI H141 C14 . .
CAI H142 C14 . .
CAI C15 C14 O15 .
CAI H15 C15 . .
CAI C16 C15 H161 .
CAI H163 C16 . .
CAI H162 C16 . .
CAI H161 C16 . .
CAI O15 C15 C1 .
CAI C1 O15 O1 .
CAI O1 C1 . .
CAI C20 C6 C21 .
CAI H201 C20 . .
CAI H202 C20 . .
CAI C21 C20 O21 .
CAI H21 C21 . .
CAI O21 C21 . .
CAI O1A C5 C1A .
CAI C1A O1A O5A .
CAI HC1A C1A . .
CAI O5A C1A C5A .
CAI C5A O5A C4A .
CAI HC5A C5A . .
CAI C6A C5A H6A1 .
CAI H6A3 C6A . .
CAI H6A2 C6A . .
CAI H6A1 C6A . .
CAI C4A C5A O1B .
CAI HC4A C4A . .
CAI C3A C4A C2A .
CAI HC3A C3A . .
CAI N3A C3A C7A .
CAI C8A N3A H8A1 .
CAI H8A3 C8A . .
CAI H8A2 C8A . .
CAI H8A1 C8A . .
CAI C7A N3A H7A1 .
CAI H7A3 C7A . .
CAI H7A2 C7A . .
CAI H7A1 C7A . .
CAI C2A C3A O2A .
CAI HC2A C2A . .
CAI O2A C2A HO2A .
CAI HO2A O2A . .
CAI O1B C4A C1B .
CAI C1B O1B O5B .
CAI HC1B C1B . .
CAI O5B C1B C5B .
CAI C5B O5B C4B .
CAI HC5B C5B . .
CAI C6B C5B H6B1 .
CAI H6B3 C6B . .
CAI H6B2 C6B . .
CAI H6B1 C6B . .
CAI C4B C5B O4B .
CAI HC4B C4B . .
CAI C3B C4B C2B .
CAI O3B C3B HO3B .
CAI HO3B O3B . .
CAI C7B C3B H7B1 .
CAI H7B3 C7B . .
CAI H7B2 C7B . .
CAI H7B1 C7B . .
CAI C2B C3B H2B1 .
CAI H2B2 C2B . .
CAI H2B1 C2B . .
CAI O4B C4B C1C .
CAI C1C O4B C2C .
CAI O1C C1C . .
CAI C2C C1C C3C .
CAI H2C1 C2C . .
CAI H2C2 C2C . .
CAI C3C C2C C4C .
CAI HC3C C3C . .
CAI C5C C3C H5C1 .
CAI H5C3 C5C . .
CAI H5C2 C5C . .
CAI H5C1 C5C . .
CAI C4C C3C H4C1 .
CAI H4C3 C4C . .
CAI H4C2 C4C . .
CAI H4C1 C4C . END
CAI C1 C2 . ADD
CAI C12 C13 . ADD
CAI C1A C2A . ADD
CAI C1B C2B . 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
CAI C21 C20 single 1.510 0.020
CAI C20 C6 single 1.524 0.020
CAI H201 C20 single 1.092 0.020
CAI H202 C20 single 1.092 0.020
CAI O21 C21 double 1.220 0.020
CAI H21 C21 single 1.077 0.020
CAI C1 C2 single 1.510 0.020
CAI O1 C1 deloc 1.220 0.020
CAI C1 O15 deloc 1.454 0.020
CAI C2 C3 single 1.524 0.020
CAI H21A C2 single 1.092 0.020
CAI H22 C2 single 1.092 0.020
CAI C4 C3 single 1.524 0.020
CAI C3 O3 single 1.426 0.020
CAI H3 C3 single 1.099 0.020
CAI C5 C4 single 1.524 0.020
CAI O4 C4 single 1.426 0.020
CAI H4 C4 single 1.099 0.020
CAI C6 C5 single 1.524 0.020
CAI O1A C5 single 1.426 0.020
CAI H5 C5 single 1.099 0.020
CAI C7 C6 single 1.524 0.020
CAI H6 C6 single 1.099 0.020
CAI C8 C7 single 1.524 0.020
CAI H71 C7 single 1.092 0.020
CAI H72 C7 single 1.092 0.020
CAI C9 C8 single 1.500 0.020
CAI C22 C8 single 1.524 0.020
CAI H8 C8 single 1.099 0.020
CAI C10 C9 single 1.475 0.020
CAI O9 C9 double 1.220 0.020
CAI C11 C10 double 1.330 0.020
CAI H10 C10 single 1.077 0.020
CAI C12 C11 single 1.510 0.020
CAI H11 C11 single 1.077 0.020
CAI C12 C13 single 1.524 0.020
CAI O12 C12 single 1.426 0.020
CAI H12 C12 single 1.099 0.020
CAI C14 C13 single 1.524 0.020
CAI C13 O12 single 1.426 0.020
CAI H13 C13 single 1.099 0.020
CAI C15 C14 single 1.524 0.020
CAI H141 C14 single 1.092 0.020
CAI H142 C14 single 1.092 0.020
CAI C16 C15 single 1.524 0.020
CAI O15 C15 single 1.426 0.020
CAI H15 C15 single 1.099 0.020
CAI H161 C16 single 1.059 0.020
CAI H162 C16 single 1.059 0.020
CAI H163 C16 single 1.059 0.020
CAI H221 C22 single 1.059 0.020
CAI H222 C22 single 1.059 0.020
CAI H223 C22 single 1.059 0.020
CAI C1A C2A single 1.524 0.020
CAI C1A O1A single 1.426 0.020
CAI O5A C1A single 1.426 0.020
CAI HC1A C1A single 1.099 0.020
CAI C2A C3A single 1.524 0.020
CAI O2A C2A single 1.432 0.020
CAI HC2A C2A single 1.099 0.020
CAI C3A C4A single 1.524 0.020
CAI N3A C3A single 1.469 0.020
CAI HC3A C3A single 1.099 0.020
CAI C4A C5A single 1.524 0.020
CAI O1B C4A single 1.426 0.020
CAI HC4A C4A single 1.099 0.020
CAI C6A C5A single 1.524 0.020
CAI C5A O5A single 1.426 0.020
CAI HC5A C5A single 1.099 0.020
CAI H6A1 C6A single 1.059 0.020
CAI H6A2 C6A single 1.059 0.020
CAI H6A3 C6A single 1.059 0.020
CAI C7A N3A single 1.469 0.020
CAI H7A1 C7A single 1.059 0.020
CAI H7A2 C7A single 1.059 0.020
CAI H7A3 C7A single 1.059 0.020
CAI HO2A O2A single 0.967 0.020
CAI C8A N3A single 1.469 0.020
CAI C19 O4 single 1.426 0.020
CAI C1B C2B single 1.524 0.020
CAI C1B O1B single 1.426 0.020
CAI O5B C1B single 1.426 0.020
CAI HC1B C1B single 1.099 0.020
CAI C2B C3B single 1.524 0.020
CAI H2B1 C2B single 1.092 0.020
CAI H2B2 C2B single 1.092 0.020
CAI C3B C4B single 1.524 0.020
CAI C7B C3B single 1.524 0.020
CAI O3B C3B single 1.432 0.020
CAI C4B C5B single 1.524 0.020
CAI O4B C4B single 1.426 0.020
CAI HC4B C4B single 1.099 0.020
CAI C6B C5B single 1.524 0.020
CAI C5B O5B single 1.426 0.020
CAI HC5B C5B single 1.099 0.020
CAI H6B1 C6B single 1.059 0.020
CAI H6B2 C6B single 1.059 0.020
CAI H6B3 C6B single 1.059 0.020
CAI H7B1 C7B single 1.059 0.020
CAI H7B2 C7B single 1.059 0.020
CAI H7B3 C7B single 1.059 0.020
CAI HO3B O3B single 0.967 0.020
CAI C1C O4B deloc 1.454 0.020
CAI C2C C1C single 1.510 0.020
CAI O1C C1C deloc 1.220 0.020
CAI C3C C2C single 1.524 0.020
CAI H2C1 C2C single 1.092 0.020
CAI H2C2 C2C single 1.092 0.020
CAI C4C C3C single 1.524 0.020
CAI C5C C3C single 1.524 0.020
CAI HC3C C3C single 1.099 0.020
CAI H4C1 C4C single 1.059 0.020
CAI H4C2 C4C single 1.059 0.020
CAI H4C3 C4C single 1.059 0.020
CAI H5C1 C5C single 1.059 0.020
CAI H5C2 C5C single 1.059 0.020
CAI H5C3 C5C single 1.059 0.020
CAI C18 C17 single 1.500 0.020
CAI O3 C17 deloc 1.454 0.020
CAI C17 O17 deloc 1.220 0.020
CAI H181 C18 single 1.059 0.020
CAI H182 C18 single 1.059 0.020
CAI H183 C18 single 1.059 0.020
CAI H191 C19 single 1.059 0.020
CAI H192 C19 single 1.059 0.020
CAI H193 C19 single 1.059 0.020
CAI H8A1 C8A single 1.059 0.020
CAI H8A2 C8A single 1.059 0.020
CAI H8A3 C8A 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
CAI O17 C17 C18 123.000 3.000
CAI O17 C17 O3 119.000 3.000
CAI C18 C17 O3 120.000 3.000
CAI C17 C18 H183 109.470 3.000
CAI C17 C18 H182 109.470 3.000
CAI C17 C18 H181 109.470 3.000
CAI H183 C18 H182 109.470 3.000
CAI H183 C18 H181 109.470 3.000
CAI H182 C18 H181 109.470 3.000
CAI C17 O3 C3 111.800 3.000
CAI O3 C3 H3 109.470 3.000
CAI O3 C3 C2 109.470 3.000
CAI O3 C3 C4 109.470 3.000
CAI H3 C3 C2 108.340 3.000
CAI H3 C3 C4 108.340 3.000
CAI C2 C3 C4 111.000 3.000
CAI C3 C2 H22 109.470 3.000
CAI C3 C2 H21A 109.470 3.000
CAI C3 C2 C1 109.470 3.000
CAI H22 C2 H21A 107.900 3.000
CAI H22 C2 C1 109.470 3.000
CAI H21A C2 C1 109.470 3.000
CAI C3 C4 H4 108.340 3.000
CAI C3 C4 O4 109.470 3.000
CAI C3 C4 C5 111.000 3.000
CAI H4 C4 O4 109.470 3.000
CAI H4 C4 C5 108.340 3.000
CAI O4 C4 C5 109.470 3.000
CAI C4 O4 C19 111.800 3.000
CAI O4 C19 H193 109.470 3.000
CAI O4 C19 H192 109.470 3.000
CAI O4 C19 H191 109.470 3.000
CAI H193 C19 H192 109.470 3.000
CAI H193 C19 H191 109.470 3.000
CAI H192 C19 H191 109.470 3.000
CAI C4 C5 H5 108.340 3.000
CAI C4 C5 C6 111.000 3.000
CAI C4 C5 O1A 109.470 3.000
CAI H5 C5 C6 108.340 3.000
CAI H5 C5 O1A 109.470 3.000
CAI C6 C5 O1A 109.470 3.000
CAI C5 C6 H6 108.340 3.000
CAI C5 C6 C7 111.000 3.000
CAI C5 C6 C20 111.000 3.000
CAI H6 C6 C7 108.340 3.000
CAI H6 C6 C20 108.340 3.000
CAI C7 C6 C20 109.470 3.000
CAI C6 C7 H71 109.470 3.000
CAI C6 C7 H72 109.470 3.000
CAI C6 C7 C8 111.000 3.000
CAI H71 C7 H72 107.900 3.000
CAI H71 C7 C8 109.470 3.000
CAI H72 C7 C8 109.470 3.000
CAI C7 C8 H8 108.340 3.000
CAI C7 C8 C22 111.000 3.000
CAI C7 C8 C9 109.470 3.000
CAI H8 C8 C22 108.340 3.000
CAI H8 C8 C9 108.810 3.000
CAI C22 C8 C9 109.470 3.000
CAI C8 C22 H223 109.470 3.000
CAI C8 C22 H222 109.470 3.000
CAI C8 C22 H221 109.470 3.000
CAI H223 C22 H222 109.470 3.000
CAI H223 C22 H221 109.470 3.000
CAI H222 C22 H221 109.470 3.000
CAI C8 C9 O9 120.500 3.000
CAI C8 C9 C10 120.000 3.000
CAI O9 C9 C10 120.500 3.000
CAI C9 C10 H10 120.000 3.000
CAI C9 C10 C11 120.000 3.000
CAI H10 C10 C11 120.000 3.000
CAI C10 C11 H11 120.000 3.000
CAI C10 C11 C12 120.000 3.000
CAI H11 C11 C12 120.000 3.000
CAI C11 C12 H12 108.810 3.000
CAI C11 C12 O12 109.500 3.000
CAI C11 C12 C13 109.470 3.000
CAI H12 C12 O12 109.470 3.000
CAI H12 C12 C13 108.340 3.000
CAI O12 C12 C13 57.699 3.000
CAI C12 O12 C13 64.601 3.000
CAI O12 C13 H13 109.470 3.000
CAI O12 C13 C14 109.470 3.000
CAI O12 C13 C12 57.699 3.000
CAI H13 C13 C14 108.340 3.000
CAI H13 C13 C12 108.340 3.000
CAI C14 C13 C12 111.000 3.000
CAI C13 C14 H141 109.470 3.000
CAI C13 C14 H142 109.470 3.000
CAI C13 C14 C15 111.000 3.000
CAI H141 C14 H142 107.900 3.000
CAI H141 C14 C15 109.470 3.000
CAI H142 C14 C15 109.470 3.000
CAI C14 C15 H15 108.340 3.000
CAI C14 C15 C16 111.000 3.000
CAI C14 C15 O15 109.470 3.000
CAI H15 C15 C16 108.340 3.000
CAI H15 C15 O15 109.470 3.000
CAI C16 C15 O15 109.470 3.000
CAI C15 C16 H163 109.470 3.000
CAI C15 C16 H162 109.470 3.000
CAI C15 C16 H161 109.470 3.000
CAI H163 C16 H162 109.470 3.000
CAI H163 C16 H161 109.470 3.000
CAI H162 C16 H161 109.470 3.000
CAI C15 O15 C1 111.800 3.000
CAI O15 C1 O1 119.000 3.000
CAI O15 C1 C2 120.000 3.000
CAI O1 C1 C2 120.500 3.000
CAI C6 C20 H201 109.470 3.000
CAI C6 C20 H202 109.470 3.000
CAI C6 C20 C21 109.470 3.000
CAI H201 C20 H202 107.900 3.000
CAI H201 C20 C21 109.470 3.000
CAI H202 C20 C21 109.470 3.000
CAI C20 C21 H21 120.000 3.000
CAI C20 C21 O21 120.500 3.000
CAI H21 C21 O21 123.000 3.000
CAI C5 O1A C1A 111.800 3.000
CAI O1A C1A HC1A 109.470 3.000
CAI O1A C1A O5A 109.470 3.000
CAI O1A C1A C2A 109.470 3.000
CAI HC1A C1A O5A 109.470 3.000
CAI HC1A C1A C2A 108.340 3.000
CAI O5A C1A C2A 109.470 3.000
CAI C1A O5A C5A 111.800 3.000
CAI O5A C5A HC5A 109.470 3.000
CAI O5A C5A C6A 109.470 3.000
CAI O5A C5A C4A 109.470 3.000
CAI HC5A C5A C6A 108.340 3.000
CAI HC5A C5A C4A 108.340 3.000
CAI C6A C5A C4A 111.000 3.000
CAI C5A C6A H6A3 109.470 3.000
CAI C5A C6A H6A2 109.470 3.000
CAI C5A C6A H6A1 109.470 3.000
CAI H6A3 C6A H6A2 109.470 3.000
CAI H6A3 C6A H6A1 109.470 3.000
CAI H6A2 C6A H6A1 109.470 3.000
CAI C5A C4A HC4A 108.340 3.000
CAI C5A C4A C3A 111.000 3.000
CAI C5A C4A O1B 109.470 3.000
CAI HC4A C4A C3A 108.340 3.000
CAI HC4A C4A O1B 109.470 3.000
CAI C3A C4A O1B 109.470 3.000
CAI C4A C3A HC3A 108.340 3.000
CAI C4A C3A N3A 109.500 3.000
CAI C4A C3A C2A 111.000 3.000
CAI HC3A C3A N3A 109.500 3.000
CAI HC3A C3A C2A 108.340 3.000
CAI N3A C3A C2A 109.500 3.000
CAI C3A N3A C8A 109.470 3.000
CAI C3A N3A C7A 109.470 3.000
CAI C8A N3A C7A 109.470 3.000
CAI N3A C8A H8A3 109.470 3.000
CAI N3A C8A H8A2 109.470 3.000
CAI N3A C8A H8A1 109.470 3.000
CAI H8A3 C8A H8A2 109.470 3.000
CAI H8A3 C8A H8A1 109.470 3.000
CAI H8A2 C8A H8A1 109.470 3.000
CAI N3A C7A H7A3 109.470 3.000
CAI N3A C7A H7A2 109.470 3.000
CAI N3A C7A H7A1 109.470 3.000
CAI H7A3 C7A H7A2 109.470 3.000
CAI H7A3 C7A H7A1 109.470 3.000
CAI H7A2 C7A H7A1 109.470 3.000
CAI C3A C2A HC2A 108.340 3.000
CAI C3A C2A O2A 109.470 3.000
CAI C3A C2A C1A 111.000 3.000
CAI HC2A C2A O2A 109.470 3.000
CAI HC2A C2A C1A 108.340 3.000
CAI O2A C2A C1A 109.470 3.000
CAI C2A O2A HO2A 109.470 3.000
CAI C4A O1B C1B 111.800 3.000
CAI O1B C1B HC1B 109.470 3.000
CAI O1B C1B O5B 109.470 3.000
CAI O1B C1B C2B 109.470 3.000
CAI HC1B C1B O5B 109.470 3.000
CAI HC1B C1B C2B 108.340 3.000
CAI O5B C1B C2B 109.470 3.000
CAI C1B O5B C5B 111.800 3.000
CAI O5B C5B HC5B 109.470 3.000
CAI O5B C5B C6B 109.470 3.000
CAI O5B C5B C4B 109.470 3.000
CAI HC5B C5B C6B 108.340 3.000
CAI HC5B C5B C4B 108.340 3.000
CAI C6B C5B C4B 111.000 3.000
CAI C5B C6B H6B3 109.470 3.000
CAI C5B C6B H6B2 109.470 3.000
CAI C5B C6B H6B1 109.470 3.000
CAI H6B3 C6B H6B2 109.470 3.000
CAI H6B3 C6B H6B1 109.470 3.000
CAI H6B2 C6B H6B1 109.470 3.000
CAI C5B C4B HC4B 108.340 3.000
CAI C5B C4B C3B 111.000 3.000
CAI C5B C4B O4B 109.470 3.000
CAI HC4B C4B C3B 108.340 3.000
CAI HC4B C4B O4B 109.470 3.000
CAI C3B C4B O4B 109.470 3.000
CAI C4B C3B O3B 109.470 3.000
CAI C4B C3B C7B 111.000 3.000
CAI C4B C3B C2B 111.000 3.000
CAI O3B C3B C7B 109.470 3.000
CAI O3B C3B C2B 109.470 3.000
CAI C7B C3B C2B 111.000 3.000
CAI C3B O3B HO3B 109.470 3.000
CAI C3B C7B H7B3 109.470 3.000
CAI C3B C7B H7B2 109.470 3.000
CAI C3B C7B H7B1 109.470 3.000
CAI H7B3 C7B H7B2 109.470 3.000
CAI H7B3 C7B H7B1 109.470 3.000
CAI H7B2 C7B H7B1 109.470 3.000
CAI C3B C2B H2B2 109.470 3.000
CAI C3B C2B H2B1 109.470 3.000
CAI C3B C2B C1B 111.000 3.000
CAI H2B2 C2B H2B1 107.900 3.000
CAI H2B2 C2B C1B 109.470 3.000
CAI H2B1 C2B C1B 109.470 3.000
CAI C4B O4B C1C 111.800 3.000
CAI O4B C1C O1C 119.000 3.000
CAI O4B C1C C2C 120.000 3.000
CAI O1C C1C C2C 120.500 3.000
CAI C1C C2C H2C1 109.470 3.000
CAI C1C C2C H2C2 109.470 3.000
CAI C1C C2C C3C 109.470 3.000
CAI H2C1 C2C H2C2 107.900 3.000
CAI H2C1 C2C C3C 109.470 3.000
CAI H2C2 C2C C3C 109.470 3.000
CAI C2C C3C HC3C 108.340 3.000
CAI C2C C3C C5C 111.000 3.000
CAI C2C C3C C4C 111.000 3.000
CAI HC3C C3C C5C 108.340 3.000
CAI HC3C C3C C4C 108.340 3.000
CAI C5C C3C C4C 111.000 3.000
CAI C3C C5C H5C3 109.470 3.000
CAI C3C C5C H5C2 109.470 3.000
CAI C3C C5C H5C1 109.470 3.000
CAI H5C3 C5C H5C2 109.470 3.000
CAI H5C3 C5C H5C1 109.470 3.000
CAI H5C2 C5C H5C1 109.470 3.000
CAI C3C C4C H4C3 109.470 3.000
CAI C3C C4C H4C2 109.470 3.000
CAI C3C C4C H4C1 109.470 3.000
CAI H4C3 C4C H4C2 109.470 3.000
CAI H4C3 C4C H4C1 109.470 3.000
CAI H4C2 C4C H4C1 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
CAI var_1 O17 C17 C18 H181 179.989 20.000 1
CAI var_2 O17 C17 O3 C3 -0.005 20.000 1
CAI var_3 C17 O3 C3 C4 149.430 20.000 1
CAI var_4 O3 C3 C2 C1 92.883 20.000 3
CAI var_5 O3 C3 C4 C5 -105.883 20.000 3
CAI var_6 C3 C4 O4 C19 89.997 20.000 1
CAI var_7 C4 O4 C19 H191 -179.986 20.000 1
CAI var_8 C3 C4 C5 O1A 135.012 20.000 3
CAI var_9 C4 C5 C6 C20 27.356 20.000 3
CAI var_10 C5 C6 C7 C8 171.794 20.000 3
CAI var_11 C6 C7 C8 C9 116.371 20.000 3
CAI var_12 C7 C8 C22 H221 -151.126 20.000 3
CAI var_13 C7 C8 C9 C10 -64.939 20.000 3
CAI var_14 C8 C9 C10 C11 179.294 20.000 1
CAI CONST_1 C9 C10 C11 C12 -179.859 0.000 0
CAI var_15 C10 C11 C12 O12 148.898 20.000 1
CAI var_16 C11 C12 C13 O12 106.903 20.000 3
CAI var_17 C11 C12 O12 C13 -106.719 20.000 1
CAI var_18 C12 O12 C13 C14 -106.822 20.000 1
CAI var_19 O12 C13 C14 C15 -159.555 20.000 3
CAI var_20 C13 C14 C15 O15 -84.357 20.000 3
CAI var_21 C14 C15 C16 H161 -179.991 20.000 3
CAI var_22 C14 C15 O15 C1 168.116 20.000 1
CAI var_23 C15 O15 C1 O1 -0.050 20.000 1
CAI var_24 O15 C1 C2 C3 120.632 20.000 3
CAI var_25 C5 C6 C20 C21 66.836 20.000 3
CAI var_26 C6 C20 C21 O21 152.754 20.000 1
CAI var_27 C4 C5 O1A C1A -89.977 20.000 1
CAI var_28 C5 O1A C1A O5A -64.890 20.000 1
CAI var_29 O1A C1A C2A C3A 180.000 20.000 3
CAI var_30 O1A C1A O5A C5A 180.000 20.000 1
CAI var_31 C1A O5A C5A C4A 60.000 20.000 1
CAI var_32 O5A C5A C6A H6A1 54.015 20.000 3
CAI var_33 O5A C5A C4A O1B 180.000 20.000 3
CAI var_34 C5A C4A C3A C2A 60.000 20.000 3
CAI var_35 C4A C3A N3A C7A 166.483 20.000 1
CAI var_36 C3A N3A C8A H8A1 51.988 20.000 1
CAI var_37 C3A N3A C7A H7A1 -168.886 20.000 1
CAI var_38 C4A C3A C2A O2A 180.000 20.000 3
CAI var_39 C3A C2A O2A HO2A -179.994 20.000 1
CAI var_40 C5A C4A O1B C1B -102.838 20.000 1
CAI var_41 C4A O1B C1B O5B -76.794 20.000 1
CAI var_42 O1B C1B C2B C3B 60.000 20.000 3
CAI var_43 O1B C1B O5B C5B -60.000 20.000 1
CAI var_44 C1B O5B C5B C4B -60.000 20.000 1
CAI var_45 O5B C5B C6B H6B1 -179.773 20.000 3
CAI var_46 O5B C5B C4B O4B 180.000 20.000 3
CAI var_47 C5B C4B C3B C2B -60.000 20.000 1
CAI var_48 C4B C3B O3B HO3B -179.271 20.000 1
CAI var_49 C4B C3B C7B H7B1 179.216 20.000 1
CAI var_50 C4B C3B C2B C1B 60.000 20.000 1
CAI var_51 C5B C4B O4B C1C 89.395 20.000 1
CAI var_52 C4B O4B C1C C2C 179.993 20.000 1
CAI var_53 O4B C1C C2C C3C 179.978 20.000 3
CAI var_54 C1C C2C C3C C4C 174.984 20.000 3
CAI var_55 C2C C3C C5C H5C1 -59.956 20.000 3
CAI var_56 C2C C3C C4C H4C1 59.997 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CAI chir_01 C3 C2 C4 O3 positiv
CAI chir_02 C4 C3 C5 O4 negativ
CAI chir_03 C5 C4 C6 O1A positiv
CAI chir_04 C6 C20 C5 C7 positiv
CAI chir_05 C8 C7 C9 C22 positiv
CAI chir_06 C12 C11 C13 O12 negativ
CAI chir_07 C13 C12 C14 O12 positiv
CAI chir_08 C15 C14 C16 O15 negativ
CAI chir_09 C1A C2A O1A O5A positiv
CAI chir_10 C2A C1A C3A O2A negativ
CAI chir_11 C3A C2A C4A N3A positiv
CAI chir_12 C4A C3A C5A O1B negativ
CAI chir_13 C5A C4A C6A O5A negativ
CAI chir_14 N3A C3A C7A C8A negativ
CAI chir_15 C1B C2B O1B O5B positiv
CAI chir_16 C3B C2B C4B C7B negativ
CAI chir_17 C4B C3B C5B O4B positiv
CAI chir_18 C5B C4B C6B O5B positiv
CAI chir_19 C3C C2C C4C C5C negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
CAI plan-1 C21 0.020
CAI plan-1 C20 0.020
CAI plan-1 O21 0.020
CAI plan-1 H21 0.020
CAI plan-2 C1 0.020
CAI plan-2 C2 0.020
CAI plan-2 O1 0.020
CAI plan-2 O15 0.020
CAI plan-3 C9 0.020
CAI plan-3 C8 0.020
CAI plan-3 C10 0.020
CAI plan-3 O9 0.020
CAI plan-3 H10 0.020
CAI plan-4 C10 0.020
CAI plan-4 C9 0.020
CAI plan-4 C11 0.020
CAI plan-4 H10 0.020
CAI plan-4 C12 0.020
CAI plan-4 H11 0.020
CAI plan-5 C1C 0.020
CAI plan-5 O4B 0.020
CAI plan-5 C2C 0.020
CAI plan-5 O1C 0.020
CAI plan-6 C17 0.020
CAI plan-6 C18 0.020
CAI plan-6 O3 0.020
CAI plan-6 O17 0.020
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