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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
DRA DRA '11-DEOXY-BETA-RHODOMYCIN ' non-polymer 106 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRA
#
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
DRA O15 O O 0.000 0.000 0.000 0.000
DRA C42 C C 0.000 -1.112 -0.037 -0.468
DRA C39 C CH1 0.000 -1.964 -1.283 -0.366
DRA H39 H H 0.000 -2.102 -1.718 -1.365
DRA C41 C CH3 0.000 -1.277 -2.300 0.548
DRA H413 H H 0.000 -1.874 -3.173 0.619
DRA H412 H H 0.000 -0.330 -2.554 0.146
DRA H411 H H 0.000 -1.149 -1.881 1.513
DRA O14 O O2 0.000 -3.235 -0.927 0.181
DRA C40 C CH2 0.000 -1.706 1.164 -1.179
DRA H401 H H 0.000 -1.724 0.998 -2.258
DRA H402 H H 0.000 -1.125 2.063 -0.959
DRA C38 C CH2 0.000 -3.141 1.342 -0.662
DRA H381 H H 0.000 -3.674 2.062 -1.288
DRA H382 H H 0.000 -3.122 1.702 0.369
DRA C37 C CH1 0.000 -3.854 -0.012 -0.719
DRA H37 H H 0.000 -3.795 -0.411 -1.741
DRA O13 O O2 0.000 -5.225 0.160 -0.355
DRA C35 C CH1 0.000 -5.875 -1.090 -0.598
DRA H35 H H 0.000 -5.134 -1.901 -0.573
DRA C33 C CH1 0.000 -6.553 -1.057 -1.972
DRA H33 H H 0.000 -7.217 -0.183 -2.034
DRA O16 O OH1 0.000 -5.562 -0.980 -2.998
DRA HO16 H H 0.000 -5.994 -0.971 -3.863
DRA C32 C CH2 0.000 -7.375 -2.340 -2.145
DRA H322 H H 0.000 -6.706 -3.201 -2.189
DRA H321 H H 0.000 -7.955 -2.283 -3.069
DRA C34 C CH1 0.000 -6.938 -1.333 0.477
DRA H34 H H 0.000 -7.691 -0.533 0.434
DRA C36 C CH3 0.000 -6.275 -1.336 1.855
DRA H363 H H 0.000 -6.987 -1.612 2.590
DRA H362 H H 0.000 -5.475 -2.030 1.862
DRA H361 H H 0.000 -5.903 -0.368 2.072
DRA O11 O O2 0.000 -7.570 -2.592 0.253
DRA C31 C CH1 0.000 -8.323 -2.488 -0.954
DRA H31 H H 0.000 -8.932 -3.394 -1.082
DRA "O4'" O O2 0.000 -9.180 -1.347 -0.883
DRA "C4'" C CH1 0.000 -10.283 -1.710 -0.050
DRA "H4'" H H 0.000 -9.983 -2.525 0.624
DRA "C3'" C CH1 0.000 -10.721 -0.495 0.777
DRA "H3'" H H 0.000 -11.497 -0.798 1.494
DRA "N3'" N NT 0.000 -9.568 0.054 1.502
DRA "C8'" C CH3 0.000 -9.346 -0.817 2.664
DRA "H8'3" H H 0.000 -8.556 -0.426 3.252
DRA "H8'2" H H 0.000 -10.230 -0.863 3.245
DRA "H8'1" H H 0.000 -9.090 -1.789 2.331
DRA "C7'" C CH3 0.000 -9.984 1.362 2.028
DRA "H7'3" H H 0.000 -9.220 1.751 2.650
DRA "H7'2" H H 0.000 -10.155 2.027 1.222
DRA "H7'1" H H 0.000 -10.874 1.250 2.590
DRA "C2'" C CH2 0.000 -11.286 0.567 -0.173
DRA "H2'2" H H 0.000 -10.489 0.945 -0.816
DRA "H2'1" H H 0.000 -11.706 1.391 0.407
DRA "C5'" C CH1 0.000 -11.455 -2.169 -0.920
DRA "H5'" H H 0.000 -12.309 -2.425 -0.277
DRA "C6'" C CH3 0.000 -11.038 -3.402 -1.725
DRA "H6'3" H H 0.000 -11.855 -3.736 -2.310
DRA "H6'2" H H 0.000 -10.228 -3.151 -2.362
DRA "H6'1" H H 0.000 -10.739 -4.173 -1.063
DRA "O5'" O O2 0.000 -11.832 -1.125 -1.814
DRA "C1'" C CH1 0.000 -12.383 -0.066 -1.034
DRA "H1'" H H 0.000 -12.808 0.697 -1.702
DRA O7 O O2 0.000 -13.411 -0.583 -0.188
DRA C7 C CH1 0.000 -14.533 -0.865 -1.026
DRA H7 H H 0.000 -14.385 -0.382 -2.002
DRA C20 C CR6 0.000 -15.782 -0.318 -0.385
DRA C6 C CR6 0.000 -16.005 1.061 -0.483
DRA O6 O OH1 0.000 -15.115 1.844 -1.139
DRA HO6 H H 0.000 -15.363 1.900 -2.071
DRA C17 C CR66 0.000 -17.140 1.631 0.092
DRA C5 C CR6 0.000 -17.390 3.081 -0.005
DRA O5 O O 0.000 -16.506 3.835 -0.363
DRA C16 C CR66 0.000 -18.726 3.607 0.336
DRA C4 C CR6 0.000 -19.088 4.910 -0.014
DRA O4 O OH1 0.000 -18.212 5.708 -0.673
DRA HO4 H H 0.000 -18.328 5.593 -1.626
DRA C8 C CH2 0.000 -14.647 -2.375 -1.224
DRA H81 H H 0.000 -13.685 -2.784 -1.537
DRA H82 H H 0.000 -15.400 -2.596 -1.983
DRA C9 C CT 0.000 -15.063 -3.007 0.110
DRA O9 O OH1 0.000 -14.212 -2.529 1.154
DRA HO9 H H 0.000 -14.482 -2.922 1.995
DRA C13 C CH2 0.000 -14.957 -4.530 0.015
DRA H131 H H 0.000 -13.911 -4.814 -0.115
DRA H132 H H 0.000 -15.538 -4.882 -0.840
DRA C14 C CH3 0.000 -15.503 -5.160 1.298
DRA H143 H H 0.000 -16.519 -4.886 1.426
DRA H142 H H 0.000 -15.430 -6.216 1.236
DRA H141 H H 0.000 -14.940 -4.819 2.130
DRA C10 C CH1 0.000 -16.508 -2.608 0.402
DRA H10 H H 0.000 -16.770 -2.920 1.423
DRA O10 O OH1 0.000 -17.373 -3.264 -0.528
DRA HO0 H H 0.000 -18.290 -3.029 -0.335
DRA C19 C CR6 0.000 -16.684 -1.117 0.277
DRA C11 C CR16 0.000 -17.819 -0.555 0.861
DRA H11 H H 0.000 -18.522 -1.190 1.386
DRA C18 C CR66 0.000 -18.056 0.807 0.775
DRA C12 C CR6 0.000 -19.261 1.408 1.389
DRA O12 O O 0.000 -19.926 0.775 2.185
DRA C15 C CR66 0.000 -19.644 2.788 1.021
DRA C1 C CR16 0.000 -20.904 3.283 1.342
DRA H1 H H 0.000 -21.613 2.656 1.869
DRA C2 C CR16 0.000 -21.250 4.576 0.989
DRA H2 H H 0.000 -22.232 4.957 1.242
DRA C3 C CR16 0.000 -20.355 5.385 0.318
DRA H3 H H 0.000 -20.639 6.395 0.048
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
DRA O15 n/a C42 START
DRA C42 O15 C40 .
DRA C39 C42 O14 .
DRA H39 C39 . .
DRA C41 C39 H411 .
DRA H413 C41 . .
DRA H412 C41 . .
DRA H411 C41 . .
DRA O14 C39 . .
DRA C40 C42 C38 .
DRA H401 C40 . .
DRA H402 C40 . .
DRA C38 C40 C37 .
DRA H381 C38 . .
DRA H382 C38 . .
DRA C37 C38 O13 .
DRA H37 C37 . .
DRA O13 C37 C35 .
DRA C35 O13 C34 .
DRA H35 C35 . .
DRA C33 C35 C32 .
DRA H33 C33 . .
DRA O16 C33 HO16 .
DRA HO16 O16 . .
DRA C32 C33 H321 .
DRA H322 C32 . .
DRA H321 C32 . .
DRA C34 C35 O11 .
DRA H34 C34 . .
DRA C36 C34 H361 .
DRA H363 C36 . .
DRA H362 C36 . .
DRA H361 C36 . .
DRA O11 C34 C31 .
DRA C31 O11 "O4'" .
DRA H31 C31 . .
DRA "O4'" C31 "C4'" .
DRA "C4'" "O4'" "C5'" .
DRA "H4'" "C4'" . .
DRA "C3'" "C4'" "C2'" .
DRA "H3'" "C3'" . .
DRA "N3'" "C3'" "C7'" .
DRA "C8'" "N3'" "H8'1" .
DRA "H8'3" "C8'" . .
DRA "H8'2" "C8'" . .
DRA "H8'1" "C8'" . .
DRA "C7'" "N3'" "H7'1" .
DRA "H7'3" "C7'" . .
DRA "H7'2" "C7'" . .
DRA "H7'1" "C7'" . .
DRA "C2'" "C3'" "H2'1" .
DRA "H2'2" "C2'" . .
DRA "H2'1" "C2'" . .
DRA "C5'" "C4'" "O5'" .
DRA "H5'" "C5'" . .
DRA "C6'" "C5'" "H6'1" .
DRA "H6'3" "C6'" . .
DRA "H6'2" "C6'" . .
DRA "H6'1" "C6'" . .
DRA "O5'" "C5'" "C1'" .
DRA "C1'" "O5'" O7 .
DRA "H1'" "C1'" . .
DRA O7 "C1'" C7 .
DRA C7 O7 C8 .
DRA H7 C7 . .
DRA C20 C7 C6 .
DRA C6 C20 C17 .
DRA O6 C6 HO6 .
DRA HO6 O6 . .
DRA C17 C6 C5 .
DRA C5 C17 C16 .
DRA O5 C5 . .
DRA C16 C5 C4 .
DRA C4 C16 O4 .
DRA O4 C4 HO4 .
DRA HO4 O4 . .
DRA C8 C7 C9 .
DRA H81 C8 . .
DRA H82 C8 . .
DRA C9 C8 C10 .
DRA O9 C9 HO9 .
DRA HO9 O9 . .
DRA C13 C9 C14 .
DRA H131 C13 . .
DRA H132 C13 . .
DRA C14 C13 H141 .
DRA H143 C14 . .
DRA H142 C14 . .
DRA H141 C14 . .
DRA C10 C9 C19 .
DRA H10 C10 . .
DRA O10 C10 HO0 .
DRA HO0 O10 . .
DRA C19 C10 C11 .
DRA C11 C19 C18 .
DRA H11 C11 . .
DRA C18 C11 C12 .
DRA C12 C18 C15 .
DRA O12 C12 . .
DRA C15 C12 C1 .
DRA C1 C15 C2 .
DRA H1 C1 . .
DRA C2 C1 C3 .
DRA H2 C2 . .
DRA C3 C2 H3 .
DRA H3 C3 . END
DRA C4 C3 . ADD
DRA C16 C15 . ADD
DRA C17 C18 . ADD
DRA C20 C19 . ADD
DRA "C1'" "C2'" . ADD
DRA C31 C32 . ADD
DRA C37 O14 . 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
DRA O4 C4 single 1.362 0.020
DRA HO4 O4 single 0.967 0.020
DRA C4 C3 double 1.390 0.020
DRA C4 C16 single 1.490 0.020
DRA C3 C2 single 1.390 0.020
DRA H3 C3 single 1.083 0.020
DRA C2 C1 double 1.390 0.020
DRA H2 C2 single 1.083 0.020
DRA C16 C15 double 1.490 0.020
DRA C16 C5 single 1.490 0.020
DRA C1 C15 single 1.390 0.020
DRA C15 C12 single 1.490 0.020
DRA H1 C1 single 1.083 0.020
DRA O5 C5 double 1.250 0.020
DRA C5 C17 single 1.490 0.020
DRA C17 C18 double 1.490 0.020
DRA C17 C6 single 1.490 0.020
DRA C12 C18 single 1.490 0.020
DRA C18 C11 single 1.390 0.020
DRA O12 C12 double 1.250 0.020
DRA O6 C6 single 1.362 0.020
DRA C6 C20 double 1.487 0.020
DRA HO6 O6 single 0.967 0.020
DRA C20 C19 single 1.487 0.020
DRA C20 C7 single 1.480 0.020
DRA C11 C19 double 1.390 0.020
DRA C19 C10 single 1.480 0.020
DRA H11 C11 single 1.083 0.020
DRA O10 C10 single 1.432 0.020
DRA C10 C9 single 1.524 0.020
DRA H10 C10 single 1.099 0.020
DRA HO0 O10 single 0.967 0.020
DRA O9 C9 single 1.432 0.020
DRA C13 C9 single 1.524 0.020
DRA C9 C8 single 1.524 0.020
DRA HO9 O9 single 0.967 0.020
DRA C14 C13 single 1.513 0.020
DRA H131 C13 single 1.092 0.020
DRA H132 C13 single 1.092 0.020
DRA H141 C14 single 1.059 0.020
DRA H142 C14 single 1.059 0.020
DRA H143 C14 single 1.059 0.020
DRA C8 C7 single 1.524 0.020
DRA H81 C8 single 1.092 0.020
DRA H82 C8 single 1.092 0.020
DRA C7 O7 single 1.426 0.020
DRA H7 C7 single 1.099 0.020
DRA O7 "C1'" single 1.426 0.020
DRA "C1'" "C2'" single 1.524 0.020
DRA "C1'" "O5'" single 1.426 0.020
DRA "H1'" "C1'" single 1.099 0.020
DRA "C2'" "C3'" single 1.524 0.020
DRA "H2'1" "C2'" single 1.092 0.020
DRA "H2'2" "C2'" single 1.092 0.020
DRA "N3'" "C3'" single 1.469 0.020
DRA "C3'" "C4'" single 1.524 0.020
DRA "H3'" "C3'" single 1.099 0.020
DRA "C7'" "N3'" single 1.469 0.020
DRA "C8'" "N3'" single 1.469 0.020
DRA "H7'1" "C7'" single 1.059 0.020
DRA "H7'2" "C7'" single 1.059 0.020
DRA "H7'3" "C7'" single 1.059 0.020
DRA "H8'1" "C8'" single 1.059 0.020
DRA "H8'2" "C8'" single 1.059 0.020
DRA "H8'3" "C8'" single 1.059 0.020
DRA "O5'" "C5'" single 1.426 0.020
DRA "C6'" "C5'" single 1.524 0.020
DRA "C5'" "C4'" single 1.524 0.020
DRA "H5'" "C5'" single 1.099 0.020
DRA "H6'1" "C6'" single 1.059 0.020
DRA "H6'2" "C6'" single 1.059 0.020
DRA "H6'3" "C6'" single 1.059 0.020
DRA "C4'" "O4'" single 1.426 0.020
DRA "H4'" "C4'" single 1.099 0.020
DRA "O4'" C31 single 1.426 0.020
DRA C31 C32 single 1.524 0.020
DRA C31 O11 single 1.426 0.020
DRA H31 C31 single 1.099 0.020
DRA C32 C33 single 1.524 0.020
DRA H321 C32 single 1.092 0.020
DRA H322 C32 single 1.092 0.020
DRA O16 C33 single 1.432 0.020
DRA C33 C35 single 1.524 0.020
DRA H33 C33 single 1.099 0.020
DRA HO16 O16 single 0.967 0.020
DRA O11 C34 single 1.426 0.020
DRA C36 C34 single 1.524 0.020
DRA C34 C35 single 1.524 0.020
DRA H34 C34 single 1.099 0.020
DRA H361 C36 single 1.059 0.020
DRA H362 C36 single 1.059 0.020
DRA H363 C36 single 1.059 0.020
DRA C35 O13 single 1.426 0.020
DRA H35 C35 single 1.099 0.020
DRA O13 C37 single 1.426 0.020
DRA C37 O14 single 1.426 0.020
DRA C37 C38 single 1.524 0.020
DRA H37 C37 single 1.099 0.020
DRA O14 C39 single 1.426 0.020
DRA C41 C39 single 1.524 0.020
DRA C39 C42 single 1.500 0.020
DRA H39 C39 single 1.099 0.020
DRA H411 C41 single 1.059 0.020
DRA H412 C41 single 1.059 0.020
DRA H413 C41 single 1.059 0.020
DRA C38 C40 single 1.524 0.020
DRA H381 C38 single 1.092 0.020
DRA H382 C38 single 1.092 0.020
DRA C40 C42 single 1.510 0.020
DRA H401 C40 single 1.092 0.020
DRA H402 C40 single 1.092 0.020
DRA C42 O15 double 1.220 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
DRA O15 C42 C39 120.500 3.000
DRA O15 C42 C40 120.500 3.000
DRA C39 C42 C40 120.000 3.000
DRA C42 C39 H39 108.810 3.000
DRA C42 C39 C41 109.470 3.000
DRA C42 C39 O14 109.470 3.000
DRA H39 C39 C41 108.340 3.000
DRA H39 C39 O14 109.470 3.000
DRA C41 C39 O14 109.470 3.000
DRA C39 C41 H413 109.470 3.000
DRA C39 C41 H412 109.470 3.000
DRA C39 C41 H411 109.470 3.000
DRA H413 C41 H412 109.470 3.000
DRA H413 C41 H411 109.470 3.000
DRA H412 C41 H411 109.470 3.000
DRA C39 O14 C37 111.800 3.000
DRA C42 C40 H401 109.470 3.000
DRA C42 C40 H402 109.470 3.000
DRA C42 C40 C38 109.470 3.000
DRA H401 C40 H402 107.900 3.000
DRA H401 C40 C38 109.470 3.000
DRA H402 C40 C38 109.470 3.000
DRA C40 C38 H381 109.470 3.000
DRA C40 C38 H382 109.470 3.000
DRA C40 C38 C37 111.000 3.000
DRA H381 C38 H382 107.900 3.000
DRA H381 C38 C37 109.470 3.000
DRA H382 C38 C37 109.470 3.000
DRA C38 C37 H37 108.340 3.000
DRA C38 C37 O13 109.470 3.000
DRA C38 C37 O14 109.470 3.000
DRA H37 C37 O13 109.470 3.000
DRA H37 C37 O14 109.470 3.000
DRA O13 C37 O14 109.470 3.000
DRA C37 O13 C35 111.800 3.000
DRA O13 C35 H35 109.470 3.000
DRA O13 C35 C33 109.470 3.000
DRA O13 C35 C34 109.470 3.000
DRA H35 C35 C33 108.340 3.000
DRA H35 C35 C34 108.340 3.000
DRA C33 C35 C34 111.000 3.000
DRA C35 C33 H33 108.340 3.000
DRA C35 C33 O16 109.470 3.000
DRA C35 C33 C32 111.000 3.000
DRA H33 C33 O16 109.470 3.000
DRA H33 C33 C32 108.340 3.000
DRA O16 C33 C32 109.470 3.000
DRA C33 O16 HO16 109.470 3.000
DRA C33 C32 H322 109.470 3.000
DRA C33 C32 H321 109.470 3.000
DRA C33 C32 C31 111.000 3.000
DRA H322 C32 H321 107.900 3.000
DRA H322 C32 C31 109.470 3.000
DRA H321 C32 C31 109.470 3.000
DRA C35 C34 H34 108.340 3.000
DRA C35 C34 C36 111.000 3.000
DRA C35 C34 O11 109.470 3.000
DRA H34 C34 C36 108.340 3.000
DRA H34 C34 O11 109.470 3.000
DRA C36 C34 O11 109.470 3.000
DRA C34 C36 H363 109.470 3.000
DRA C34 C36 H362 109.470 3.000
DRA C34 C36 H361 109.470 3.000
DRA H363 C36 H362 109.470 3.000
DRA H363 C36 H361 109.470 3.000
DRA H362 C36 H361 109.470 3.000
DRA C34 O11 C31 111.800 3.000
DRA O11 C31 H31 109.470 3.000
DRA O11 C31 "O4'" 109.470 3.000
DRA O11 C31 C32 109.470 3.000
DRA H31 C31 "O4'" 109.470 3.000
DRA H31 C31 C32 108.340 3.000
DRA "O4'" C31 C32 109.470 3.000
DRA C31 "O4'" "C4'" 111.800 3.000
DRA "O4'" "C4'" "H4'" 109.470 3.000
DRA "O4'" "C4'" "C3'" 109.470 3.000
DRA "O4'" "C4'" "C5'" 109.470 3.000
DRA "H4'" "C4'" "C3'" 108.340 3.000
DRA "H4'" "C4'" "C5'" 108.340 3.000
DRA "C3'" "C4'" "C5'" 111.000 3.000
DRA "C4'" "C3'" "H3'" 108.340 3.000
DRA "C4'" "C3'" "N3'" 109.500 3.000
DRA "C4'" "C3'" "C2'" 111.000 3.000
DRA "H3'" "C3'" "N3'" 109.500 3.000
DRA "H3'" "C3'" "C2'" 108.340 3.000
DRA "N3'" "C3'" "C2'" 109.500 3.000
DRA "C3'" "N3'" "C8'" 109.470 3.000
DRA "C3'" "N3'" "C7'" 109.470 3.000
DRA "C8'" "N3'" "C7'" 109.470 3.000
DRA "N3'" "C8'" "H8'3" 109.470 3.000
DRA "N3'" "C8'" "H8'2" 109.470 3.000
DRA "N3'" "C8'" "H8'1" 109.470 3.000
DRA "H8'3" "C8'" "H8'2" 109.470 3.000
DRA "H8'3" "C8'" "H8'1" 109.470 3.000
DRA "H8'2" "C8'" "H8'1" 109.470 3.000
DRA "N3'" "C7'" "H7'3" 109.470 3.000
DRA "N3'" "C7'" "H7'2" 109.470 3.000
DRA "N3'" "C7'" "H7'1" 109.470 3.000
DRA "H7'3" "C7'" "H7'2" 109.470 3.000
DRA "H7'3" "C7'" "H7'1" 109.470 3.000
DRA "H7'2" "C7'" "H7'1" 109.470 3.000
DRA "C3'" "C2'" "H2'2" 109.470 3.000
DRA "C3'" "C2'" "H2'1" 109.470 3.000
DRA "C3'" "C2'" "C1'" 111.000 3.000
DRA "H2'2" "C2'" "H2'1" 107.900 3.000
DRA "H2'2" "C2'" "C1'" 109.470 3.000
DRA "H2'1" "C2'" "C1'" 109.470 3.000
DRA "C4'" "C5'" "H5'" 108.340 3.000
DRA "C4'" "C5'" "C6'" 111.000 3.000
DRA "C4'" "C5'" "O5'" 109.470 3.000
DRA "H5'" "C5'" "C6'" 108.340 3.000
DRA "H5'" "C5'" "O5'" 109.470 3.000
DRA "C6'" "C5'" "O5'" 109.470 3.000
DRA "C5'" "C6'" "H6'3" 109.470 3.000
DRA "C5'" "C6'" "H6'2" 109.470 3.000
DRA "C5'" "C6'" "H6'1" 109.470 3.000
DRA "H6'3" "C6'" "H6'2" 109.470 3.000
DRA "H6'3" "C6'" "H6'1" 109.470 3.000
DRA "H6'2" "C6'" "H6'1" 109.470 3.000
DRA "C5'" "O5'" "C1'" 111.800 3.000
DRA "O5'" "C1'" "H1'" 109.470 3.000
DRA "O5'" "C1'" O7 109.470 3.000
DRA "O5'" "C1'" "C2'" 109.470 3.000
DRA "H1'" "C1'" O7 109.470 3.000
DRA "H1'" "C1'" "C2'" 108.340 3.000
DRA O7 "C1'" "C2'" 109.470 3.000
DRA "C1'" O7 C7 111.800 3.000
DRA O7 C7 H7 109.470 3.000
DRA O7 C7 C20 109.470 3.000
DRA O7 C7 C8 109.470 3.000
DRA H7 C7 C20 109.470 3.000
DRA H7 C7 C8 108.340 3.000
DRA C20 C7 C8 109.470 3.000
DRA C7 C20 C6 120.000 3.000
DRA C7 C20 C19 120.000 3.000
DRA C6 C20 C19 120.000 3.000
DRA C20 C6 O6 120.000 3.000
DRA C20 C6 C17 120.000 3.000
DRA O6 C6 C17 120.000 3.000
DRA C6 O6 HO6 109.470 3.000
DRA C6 C17 C5 120.000 3.000
DRA C6 C17 C18 120.000 3.000
DRA C5 C17 C18 120.000 3.000
DRA C17 C5 O5 120.000 3.000
DRA C17 C5 C16 120.000 3.000
DRA O5 C5 C16 120.000 3.000
DRA C5 C16 C4 120.000 3.000
DRA C5 C16 C15 120.000 3.000
DRA C4 C16 C15 120.000 3.000
DRA C16 C4 O4 120.000 3.000
DRA C16 C4 C3 120.000 3.000
DRA O4 C4 C3 120.000 3.000
DRA C4 O4 HO4 109.470 3.000
DRA C7 C8 H81 109.470 3.000
DRA C7 C8 H82 109.470 3.000
DRA C7 C8 C9 111.000 3.000
DRA H81 C8 H82 107.900 3.000
DRA H81 C8 C9 109.470 3.000
DRA H82 C8 C9 109.470 3.000
DRA C8 C9 O9 109.470 3.000
DRA C8 C9 C13 111.000 3.000
DRA C8 C9 C10 111.000 3.000
DRA O9 C9 C13 109.470 3.000
DRA O9 C9 C10 109.470 3.000
DRA C13 C9 C10 111.000 3.000
DRA C9 O9 HO9 109.470 3.000
DRA C9 C13 H131 109.470 3.000
DRA C9 C13 H132 109.470 3.000
DRA C9 C13 C14 111.000 3.000
DRA H131 C13 H132 107.900 3.000
DRA H131 C13 C14 109.470 3.000
DRA H132 C13 C14 109.470 3.000
DRA C13 C14 H143 109.470 3.000
DRA C13 C14 H142 109.470 3.000
DRA C13 C14 H141 109.470 3.000
DRA H143 C14 H142 109.470 3.000
DRA H143 C14 H141 109.470 3.000
DRA H142 C14 H141 109.470 3.000
DRA C9 C10 H10 108.340 3.000
DRA C9 C10 O10 109.470 3.000
DRA C9 C10 C19 109.470 3.000
DRA H10 C10 O10 109.470 3.000
DRA H10 C10 C19 109.470 3.000
DRA O10 C10 C19 109.470 3.000
DRA C10 O10 HO0 109.470 3.000
DRA C10 C19 C11 120.000 3.000
DRA C10 C19 C20 120.000 3.000
DRA C11 C19 C20 120.000 3.000
DRA C19 C11 H11 120.000 3.000
DRA C19 C11 C18 120.000 3.000
DRA H11 C11 C18 120.000 3.000
DRA C11 C18 C12 120.000 3.000
DRA C11 C18 C17 120.000 3.000
DRA C12 C18 C17 120.000 3.000
DRA C18 C12 O12 120.000 3.000
DRA C18 C12 C15 120.000 3.000
DRA O12 C12 C15 120.000 3.000
DRA C12 C15 C1 120.000 3.000
DRA C12 C15 C16 120.000 3.000
DRA C1 C15 C16 120.000 3.000
DRA C15 C1 H1 120.000 3.000
DRA C15 C1 C2 120.000 3.000
DRA H1 C1 C2 120.000 3.000
DRA C1 C2 H2 120.000 3.000
DRA C1 C2 C3 120.000 3.000
DRA H2 C2 C3 120.000 3.000
DRA C2 C3 H3 120.000 3.000
DRA C2 C3 C4 120.000 3.000
DRA H3 C3 C4 120.000 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
DRA var_1 O15 C42 C39 O14 120.000 20.000 3
DRA var_2 C42 C39 C41 H411 59.979 20.000 3
DRA var_3 C42 C39 O14 C37 60.000 20.000 1
DRA var_4 O15 C42 C40 C38 -120.000 20.000 3
DRA var_5 C42 C40 C38 C37 -60.000 20.000 3
DRA var_6 C40 C38 C37 O13 180.000 20.000 3
DRA var_7 C38 C37 O14 C39 -60.000 20.000 1
DRA var_8 C38 C37 O13 C35 172.422 20.000 1
DRA var_9 C37 O13 C35 C34 143.916 20.000 1
DRA var_10 O13 C35 C33 C32 180.000 20.000 3
DRA var_11 C35 C33 O16 HO16 179.273 20.000 1
DRA var_12 C35 C33 C32 C31 60.000 20.000 3
DRA var_13 O13 C35 C34 O11 180.000 20.000 3
DRA var_14 C35 C34 C36 H361 66.343 20.000 3
DRA var_15 C35 C34 O11 C31 -60.000 20.000 1
DRA var_16 C34 O11 C31 "O4'" -60.000 20.000 1
DRA var_17 O11 C31 C32 C33 -60.000 20.000 3
DRA var_18 O11 C31 "O4'" "C4'" -77.212 20.000 1
DRA var_19 C31 "O4'" "C4'" "C5'" -95.989 20.000 1
DRA var_20 "O4'" "C4'" "C3'" "C2'" 60.000 20.000 3
DRA var_21 "C4'" "C3'" "N3'" "C7'" 167.925 20.000 1
DRA var_22 "C3'" "N3'" "C8'" "H8'1" 63.370 20.000 1
DRA var_23 "C3'" "N3'" "C7'" "H7'1" 53.758 20.000 1
DRA var_24 "C4'" "C3'" "C2'" "C1'" 60.000 20.000 3
DRA var_25 "O4'" "C4'" "C5'" "O5'" -60.000 20.000 3
DRA var_26 "C4'" "C5'" "C6'" "H6'1" 58.580 20.000 3
DRA var_27 "C4'" "C5'" "O5'" "C1'" -60.000 20.000 1
DRA var_28 "C5'" "O5'" "C1'" O7 -60.000 20.000 1
DRA var_29 "O5'" "C1'" "C2'" "C3'" -60.000 20.000 3
DRA var_30 "O5'" "C1'" O7 C7 -73.239 20.000 1
DRA var_31 "C1'" O7 C7 C8 105.405 20.000 1
DRA var_32 O7 C7 C20 C6 90.000 20.000 1
DRA CONST_1 C7 C20 C19 C10 0.000 0.000 0
DRA CONST_2 C7 C20 C6 C17 180.000 0.000 0
DRA var_33 C20 C6 O6 HO6 90.001 20.000 1
DRA CONST_3 C20 C6 C17 C5 180.000 0.000 0
DRA CONST_4 C6 C17 C18 C11 0.000 0.000 0
DRA CONST_5 C6 C17 C5 C16 180.000 0.000 0
DRA CONST_6 C17 C5 C16 C4 180.000 0.000 0
DRA CONST_7 C5 C16 C15 C12 0.000 0.000 0
DRA CONST_8 C5 C16 C4 O4 0.000 0.000 0
DRA CONST_9 C16 C4 C3 C2 0.000 0.000 0
DRA var_34 C16 C4 O4 HO4 89.985 20.000 1
DRA var_35 O7 C7 C8 C9 60.000 20.000 3
DRA var_36 C7 C8 C9 C10 60.000 20.000 1
DRA var_37 C8 C9 O9 HO9 179.411 20.000 1
DRA var_38 C8 C9 C13 C14 -174.470 20.000 1
DRA var_39 C9 C13 C14 H141 -59.977 20.000 3
DRA var_40 C8 C9 C10 C19 -60.000 20.000 1
DRA var_41 C9 C10 O10 HO0 178.834 20.000 1
DRA var_42 C9 C10 C19 C11 -150.000 20.000 1
DRA CONST_10 C10 C19 C11 C18 180.000 0.000 0
DRA CONST_11 C19 C11 C18 C12 180.000 0.000 0
DRA CONST_12 C11 C18 C12 C15 180.000 0.000 0
DRA CONST_13 C18 C12 C15 C1 180.000 0.000 0
DRA CONST_14 C12 C15 C1 C2 180.000 0.000 0
DRA CONST_15 C15 C1 C2 C3 0.000 0.000 0
DRA CONST_16 C1 C2 C3 C4 0.000 0.000 0
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
DRA chir_01 C10 C19 O10 C9 negativ
DRA chir_02 C9 C10 O9 C13 negativ
DRA chir_03 C7 C20 C8 O7 positiv
DRA chir_04 "C1'" O7 "C2'" "O5'" negativ
DRA chir_05 "C3'" "C2'" "N3'" "C4'" positiv
DRA chir_06 "N3'" "C3'" "C7'" "C8'" negativ
DRA chir_07 "C5'" "O5'" "C6'" "C4'" negativ
DRA chir_08 "C4'" "C3'" "C5'" "O4'" negativ
DRA chir_09 C31 "O4'" C32 O11 negativ
DRA chir_10 C33 C32 O16 C35 positiv
DRA chir_11 C34 O11 C36 C35 negativ
DRA chir_12 C35 C33 C34 O13 positiv
DRA chir_13 C37 O13 O14 C38 positiv
DRA chir_14 C39 O14 C41 C42 positiv
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
DRA plan-1 C4 0.020
DRA plan-1 O4 0.020
DRA plan-1 C3 0.020
DRA plan-1 C16 0.020
DRA plan-1 C2 0.020
DRA plan-1 C1 0.020
DRA plan-1 H3 0.020
DRA plan-1 H2 0.020
DRA plan-1 C15 0.020
DRA plan-1 C5 0.020
DRA plan-1 C12 0.020
DRA plan-1 H1 0.020
DRA plan-1 O5 0.020
DRA plan-1 C17 0.020
DRA plan-1 C18 0.020
DRA plan-1 C6 0.020
DRA plan-1 C20 0.020
DRA plan-1 C19 0.020
DRA plan-1 C11 0.020
DRA plan-1 O12 0.020
DRA plan-1 O6 0.020
DRA plan-1 C7 0.020
DRA plan-1 C10 0.020
DRA plan-1 H11 0.020
DRA plan-2 C42 0.020
DRA plan-2 C39 0.020
DRA plan-2 C40 0.020
DRA plan-2 O15 0.020
# ------------------------------------------------------
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