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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
MAR MAR '4'-EPI-4'-(2-DEOXYFUCOSE)DAUNOMYCIN ' non-polymer 86 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MAR
#
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
MAR O19 O O 0.000 0.000 0.000 0.000
MAR C19 C CR6 0.000 -0.842 -0.428 0.767
MAR C20 C CR66 0.000 -0.444 -1.011 2.065
MAR C5 C CR66 0.000 -1.421 -1.237 3.055
MAR C4 C CR6 0.000 -1.046 -1.783 4.284
MAR O4 O O2 0.000 -1.976 -2.000 5.246
MAR C21 C CH3 0.000 -1.289 -2.563 6.366
MAR H213 H H 0.000 -0.827 -3.472 6.077
MAR H212 H H 0.000 -0.550 -1.885 6.705
MAR H211 H H 0.000 -1.980 -2.751 7.146
MAR C3 C CR16 0.000 0.289 -2.106 4.515
MAR H3 H H 0.000 0.583 -2.533 5.466
MAR C2 C CR16 0.000 1.239 -1.886 3.540
MAR H2 H H 0.000 2.274 -2.141 3.731
MAR C1 C CR16 0.000 0.881 -1.341 2.317
MAR H1 H H 0.000 1.635 -1.172 1.558
MAR C18 C CR66 0.000 -2.272 -0.372 0.411
MAR C7 C CR66 0.000 -3.247 -0.595 1.404
MAR C6 C CR6 0.000 -2.828 -0.881 2.789
MAR O6 O O 0.000 -3.633 -0.828 3.699
MAR C17 C CR6 0.000 -2.674 -0.102 -0.895
MAR O17 O OH1 0.000 -1.742 0.116 -1.855
MAR HO17 H H 0.000 -1.507 -0.724 -2.271
MAR C16 C CR6 0.000 -4.037 -0.054 -1.222
MAR C9 C CR6 0.000 -4.985 -0.275 -0.256
MAR C8 C CR6 0.000 -4.596 -0.543 1.063
MAR O8 O OH1 0.000 -5.540 -0.757 2.012
MAR HO8 H H 0.000 -5.692 -1.707 2.106
MAR C15 C CH2 0.000 -4.392 0.250 -2.655
MAR H151 H H 0.000 -3.718 -0.304 -3.312
MAR H152 H H 0.000 -4.269 1.321 -2.829
MAR C12 C CT 0.000 -5.836 -0.152 -2.948
MAR O12 O OH1 0.000 -6.220 0.335 -4.236
MAR HO12 H H 0.000 -5.638 -0.043 -4.909
MAR C13 C C 0.000 -5.962 -1.652 -2.914
MAR C14 C CH3 0.000 -7.072 -2.333 -3.674
MAR H143 H H 0.000 -8.008 -1.990 -3.316
MAR H142 H H 0.000 -6.986 -2.107 -4.706
MAR H141 H H 0.000 -7.005 -3.381 -3.537
MAR O13 O O 0.000 -5.173 -2.311 -2.279
MAR C11 C CH2 0.000 -6.735 0.467 -1.872
MAR H111 H H 0.000 -7.785 0.340 -2.145
MAR H112 H H 0.000 -6.513 1.531 -1.768
MAR C10 C CH1 0.000 -6.463 -0.244 -0.549
MAR H10 H H 0.000 -6.841 -1.273 -0.607
MAR O10 O O2 0.000 -7.136 0.445 0.505
MAR "C1'" C CH1 0.000 -8.246 -0.367 0.888
MAR "H1'" H H 0.000 -7.914 -1.408 1.006
MAR "O5'" O O2 0.000 -9.251 -0.303 -0.123
MAR "C5'" C CH1 0.000 -9.526 1.073 -0.373
MAR "H5'" H H 0.000 -8.585 1.601 -0.582
MAR "C6'" C CH3 0.000 -10.457 1.193 -1.582
MAR "H6'3" H H 0.000 -11.332 0.619 -1.414
MAR "H6'2" H H 0.000 -10.724 2.209 -1.724
MAR "H6'1" H H 0.000 -9.962 0.835 -2.448
MAR "C4'" C CH1 0.000 -10.199 1.697 0.851
MAR "H4'" H H 0.000 -10.427 2.752 0.647
MAR "C3'" C CH1 0.000 -9.247 1.600 2.047
MAR "H3'" H H 0.000 -8.363 2.228 1.867
MAR "N3'" N NH2 0.000 -9.932 2.053 3.265
MAR "HN'2" H H 0.000 -10.891 2.377 3.222
MAR "HN'1" H H 0.000 -9.450 2.044 4.157
MAR "C2'" C CH2 0.000 -8.815 0.139 2.214
MAR "H2'2" H H 0.000 -9.677 -0.468 2.498
MAR "H2'1" H H 0.000 -8.050 0.069 2.990
MAR "O4'" O O2 0.000 -11.408 0.995 1.144
MAR CB1 C CH1 0.000 -12.479 1.769 0.600
MAR HB1 H H 0.000 -12.213 2.098 -0.415
MAR OB5 O O2 0.000 -12.705 2.911 1.424
MAR CB5 C CH1 0.000 -12.867 2.452 2.763
MAR HB5 H H 0.000 -12.018 1.810 3.036
MAR CB6 C CH3 0.000 -12.921 3.653 3.709
MAR HB63 H H 0.000 -13.741 4.273 3.449
MAR HB62 H H 0.000 -13.038 3.315 4.706
MAR HB61 H H 0.000 -12.022 4.208 3.629
MAR CB4 C CH1 0.000 -14.167 1.655 2.882
MAR HB4 H H 0.000 -15.015 2.288 2.587
MAR OB4 O OH1 0.000 -14.342 1.219 4.232
MAR HOB4 H H 0.000 -14.390 1.989 4.814
MAR CB3 C CH1 0.000 -14.092 0.436 1.955
MAR HB3 H H 0.000 -13.311 -0.250 2.312
MAR OB3 O OH1 0.000 -15.352 -0.238 1.939
MAR HOB3 H H 0.000 -15.302 -0.999 1.344
MAR CB2 C CH2 0.000 -13.747 0.916 0.542
MAR HB22 H H 0.000 -14.571 1.514 0.145
MAR HB21 H H 0.000 -13.579 0.055 -0.108
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
MAR O19 n/a C19 START
MAR C19 O19 C18 .
MAR C20 C19 C1 .
MAR C5 C20 C4 .
MAR C4 C5 C3 .
MAR O4 C4 C21 .
MAR C21 O4 H211 .
MAR H213 C21 . .
MAR H212 C21 . .
MAR H211 C21 . .
MAR C3 C4 C2 .
MAR H3 C3 . .
MAR C2 C3 H2 .
MAR H2 C2 . .
MAR C1 C20 H1 .
MAR H1 C1 . .
MAR C18 C19 C17 .
MAR C7 C18 C6 .
MAR C6 C7 O6 .
MAR O6 C6 . .
MAR C17 C18 C16 .
MAR O17 C17 HO17 .
MAR HO17 O17 . .
MAR C16 C17 C15 .
MAR C9 C16 C8 .
MAR C8 C9 O8 .
MAR O8 C8 HO8 .
MAR HO8 O8 . .
MAR C15 C16 C12 .
MAR H151 C15 . .
MAR H152 C15 . .
MAR C12 C15 C11 .
MAR O12 C12 HO12 .
MAR HO12 O12 . .
MAR C13 C12 O13 .
MAR C14 C13 H141 .
MAR H143 C14 . .
MAR H142 C14 . .
MAR H141 C14 . .
MAR O13 C13 . .
MAR C11 C12 C10 .
MAR H111 C11 . .
MAR H112 C11 . .
MAR C10 C11 O10 .
MAR H10 C10 . .
MAR O10 C10 "C1'" .
MAR "C1'" O10 "O5'" .
MAR "H1'" "C1'" . .
MAR "O5'" "C1'" "C5'" .
MAR "C5'" "O5'" "C4'" .
MAR "H5'" "C5'" . .
MAR "C6'" "C5'" "H6'1" .
MAR "H6'3" "C6'" . .
MAR "H6'2" "C6'" . .
MAR "H6'1" "C6'" . .
MAR "C4'" "C5'" "O4'" .
MAR "H4'" "C4'" . .
MAR "C3'" "C4'" "C2'" .
MAR "H3'" "C3'" . .
MAR "N3'" "C3'" "HN'1" .
MAR "HN'2" "N3'" . .
MAR "HN'1" "N3'" . .
MAR "C2'" "C3'" "H2'1" .
MAR "H2'2" "C2'" . .
MAR "H2'1" "C2'" . .
MAR "O4'" "C4'" CB1 .
MAR CB1 "O4'" OB5 .
MAR HB1 CB1 . .
MAR OB5 CB1 CB5 .
MAR CB5 OB5 CB4 .
MAR HB5 CB5 . .
MAR CB6 CB5 HB61 .
MAR HB63 CB6 . .
MAR HB62 CB6 . .
MAR HB61 CB6 . .
MAR CB4 CB5 CB3 .
MAR HB4 CB4 . .
MAR OB4 CB4 HOB4 .
MAR HOB4 OB4 . .
MAR CB3 CB4 CB2 .
MAR HB3 CB3 . .
MAR OB3 CB3 HOB3 .
MAR HOB3 OB3 . .
MAR CB2 CB3 HB21 .
MAR HB22 CB2 . .
MAR HB21 CB2 . END
MAR C1 C2 . ADD
MAR C5 C6 . ADD
MAR C7 C8 . ADD
MAR C9 C10 . ADD
MAR "C1'" "C2'" . ADD
MAR CB1 CB2 . 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
MAR C1 C2 double 1.390 0.020
MAR C1 C20 single 1.390 0.020
MAR H1 C1 single 1.083 0.020
MAR C2 C3 single 1.390 0.020
MAR H2 C2 single 1.083 0.020
MAR C3 C4 double 1.390 0.020
MAR H3 C3 single 1.083 0.020
MAR O4 C4 single 1.370 0.020
MAR C4 C5 single 1.490 0.020
MAR C21 O4 single 1.426 0.020
MAR C5 C6 single 1.490 0.020
MAR C5 C20 double 1.490 0.020
MAR O6 C6 double 1.250 0.020
MAR C6 C7 single 1.490 0.020
MAR C7 C8 double 1.490 0.020
MAR C7 C18 single 1.490 0.020
MAR O8 C8 single 1.362 0.020
MAR C8 C9 single 1.487 0.020
MAR HO8 O8 single 0.967 0.020
MAR C9 C10 single 1.480 0.020
MAR C9 C16 double 1.487 0.020
MAR O10 C10 single 1.426 0.020
MAR C10 C11 single 1.524 0.020
MAR H10 C10 single 1.099 0.020
MAR "C1'" O10 single 1.426 0.020
MAR C11 C12 single 1.524 0.020
MAR H111 C11 single 1.092 0.020
MAR H112 C11 single 1.092 0.020
MAR O12 C12 single 1.432 0.020
MAR C13 C12 single 1.507 0.020
MAR C12 C15 single 1.524 0.020
MAR HO12 O12 single 0.967 0.020
MAR O13 C13 double 1.220 0.020
MAR C14 C13 single 1.500 0.020
MAR H141 C14 single 1.059 0.020
MAR H142 C14 single 1.059 0.020
MAR H143 C14 single 1.059 0.020
MAR C15 C16 single 1.511 0.020
MAR H151 C15 single 1.092 0.020
MAR H152 C15 single 1.092 0.020
MAR C16 C17 single 1.487 0.020
MAR O17 C17 single 1.362 0.020
MAR C17 C18 double 1.490 0.020
MAR HO17 O17 single 0.967 0.020
MAR C18 C19 single 1.490 0.020
MAR C19 O19 double 1.250 0.020
MAR C20 C19 single 1.490 0.020
MAR H211 C21 single 1.059 0.020
MAR H212 C21 single 1.059 0.020
MAR H213 C21 single 1.059 0.020
MAR "C1'" "C2'" single 1.524 0.020
MAR "O5'" "C1'" single 1.426 0.020
MAR "H1'" "C1'" single 1.099 0.020
MAR "C2'" "C3'" single 1.524 0.020
MAR "H2'1" "C2'" single 1.092 0.020
MAR "H2'2" "C2'" single 1.092 0.020
MAR "N3'" "C3'" single 1.450 0.020
MAR "C3'" "C4'" single 1.524 0.020
MAR "H3'" "C3'" single 1.099 0.020
MAR "HN'1" "N3'" single 1.010 0.020
MAR "HN'2" "N3'" single 1.010 0.020
MAR "O4'" "C4'" single 1.426 0.020
MAR "C4'" "C5'" single 1.524 0.020
MAR "H4'" "C4'" single 1.099 0.020
MAR CB1 "O4'" single 1.426 0.020
MAR "C5'" "O5'" single 1.426 0.020
MAR "C6'" "C5'" single 1.524 0.020
MAR "H5'" "C5'" single 1.099 0.020
MAR "H6'1" "C6'" single 1.059 0.020
MAR "H6'2" "C6'" single 1.059 0.020
MAR "H6'3" "C6'" single 1.059 0.020
MAR CB1 CB2 single 1.524 0.020
MAR OB5 CB1 single 1.426 0.020
MAR HB1 CB1 single 1.099 0.020
MAR CB2 CB3 single 1.524 0.020
MAR HB21 CB2 single 1.092 0.020
MAR HB22 CB2 single 1.092 0.020
MAR OB3 CB3 single 1.432 0.020
MAR CB3 CB4 single 1.524 0.020
MAR HB3 CB3 single 1.099 0.020
MAR HOB3 OB3 single 0.967 0.020
MAR OB4 CB4 single 1.432 0.020
MAR CB4 CB5 single 1.524 0.020
MAR HB4 CB4 single 1.099 0.020
MAR HOB4 OB4 single 0.967 0.020
MAR CB5 OB5 single 1.426 0.020
MAR CB6 CB5 single 1.524 0.020
MAR HB5 CB5 single 1.099 0.020
MAR HB61 CB6 single 1.059 0.020
MAR HB62 CB6 single 1.059 0.020
MAR HB63 CB6 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
MAR O19 C19 C20 120.000 3.000
MAR O19 C19 C18 120.000 3.000
MAR C20 C19 C18 120.000 3.000
MAR C19 C20 C5 120.000 3.000
MAR C19 C20 C1 120.000 3.000
MAR C5 C20 C1 120.000 3.000
MAR C20 C5 C4 120.000 3.000
MAR C20 C5 C6 120.000 3.000
MAR C4 C5 C6 120.000 3.000
MAR C5 C4 O4 120.000 3.000
MAR C5 C4 C3 120.000 3.000
MAR O4 C4 C3 120.000 3.000
MAR C4 O4 C21 120.000 3.000
MAR O4 C21 H213 109.470 3.000
MAR O4 C21 H212 109.470 3.000
MAR O4 C21 H211 109.470 3.000
MAR H213 C21 H212 109.470 3.000
MAR H213 C21 H211 109.470 3.000
MAR H212 C21 H211 109.470 3.000
MAR C4 C3 H3 120.000 3.000
MAR C4 C3 C2 120.000 3.000
MAR H3 C3 C2 120.000 3.000
MAR C3 C2 H2 120.000 3.000
MAR C3 C2 C1 120.000 3.000
MAR H2 C2 C1 120.000 3.000
MAR C20 C1 H1 120.000 3.000
MAR C20 C1 C2 120.000 3.000
MAR H1 C1 C2 120.000 3.000
MAR C19 C18 C7 120.000 3.000
MAR C19 C18 C17 120.000 3.000
MAR C7 C18 C17 120.000 3.000
MAR C18 C7 C6 120.000 3.000
MAR C18 C7 C8 120.000 3.000
MAR C6 C7 C8 120.000 3.000
MAR C7 C6 O6 120.000 3.000
MAR C7 C6 C5 120.000 3.000
MAR O6 C6 C5 120.000 3.000
MAR C18 C17 O17 120.000 3.000
MAR C18 C17 C16 120.000 3.000
MAR O17 C17 C16 120.000 3.000
MAR C17 O17 HO17 109.470 3.000
MAR C17 C16 C9 120.000 3.000
MAR C17 C16 C15 120.000 3.000
MAR C9 C16 C15 120.000 3.000
MAR C16 C9 C8 120.000 3.000
MAR C16 C9 C10 120.000 3.000
MAR C8 C9 C10 120.000 3.000
MAR C9 C8 O8 120.000 3.000
MAR C9 C8 C7 120.000 3.000
MAR O8 C8 C7 120.000 3.000
MAR C8 O8 HO8 109.470 3.000
MAR C16 C15 H151 109.470 3.000
MAR C16 C15 H152 109.470 3.000
MAR C16 C15 C12 109.470 3.000
MAR H151 C15 H152 107.900 3.000
MAR H151 C15 C12 109.470 3.000
MAR H152 C15 C12 109.470 3.000
MAR C15 C12 O12 109.470 3.000
MAR C15 C12 C13 109.470 3.000
MAR C15 C12 C11 111.000 3.000
MAR O12 C12 C13 109.470 3.000
MAR O12 C12 C11 109.470 3.000
MAR C13 C12 C11 109.470 3.000
MAR C12 O12 HO12 109.470 3.000
MAR C12 C13 C14 120.000 3.000
MAR C12 C13 O13 120.500 3.000
MAR C14 C13 O13 123.000 3.000
MAR C13 C14 H143 109.470 3.000
MAR C13 C14 H142 109.470 3.000
MAR C13 C14 H141 109.470 3.000
MAR H143 C14 H142 109.470 3.000
MAR H143 C14 H141 109.470 3.000
MAR H142 C14 H141 109.470 3.000
MAR C12 C11 H111 109.470 3.000
MAR C12 C11 H112 109.470 3.000
MAR C12 C11 C10 111.000 3.000
MAR H111 C11 H112 107.900 3.000
MAR H111 C11 C10 109.470 3.000
MAR H112 C11 C10 109.470 3.000
MAR C11 C10 H10 108.340 3.000
MAR C11 C10 O10 109.470 3.000
MAR C11 C10 C9 109.470 3.000
MAR H10 C10 O10 109.470 3.000
MAR H10 C10 C9 109.470 3.000
MAR O10 C10 C9 109.470 3.000
MAR C10 O10 "C1'" 111.800 3.000
MAR O10 "C1'" "H1'" 109.470 3.000
MAR O10 "C1'" "O5'" 109.470 3.000
MAR O10 "C1'" "C2'" 109.470 3.000
MAR "H1'" "C1'" "O5'" 109.470 3.000
MAR "H1'" "C1'" "C2'" 108.340 3.000
MAR "O5'" "C1'" "C2'" 109.470 3.000
MAR "C1'" "O5'" "C5'" 111.800 3.000
MAR "O5'" "C5'" "H5'" 109.470 3.000
MAR "O5'" "C5'" "C6'" 109.470 3.000
MAR "O5'" "C5'" "C4'" 109.470 3.000
MAR "H5'" "C5'" "C6'" 108.340 3.000
MAR "H5'" "C5'" "C4'" 108.340 3.000
MAR "C6'" "C5'" "C4'" 111.000 3.000
MAR "C5'" "C6'" "H6'3" 109.470 3.000
MAR "C5'" "C6'" "H6'2" 109.470 3.000
MAR "C5'" "C6'" "H6'1" 109.470 3.000
MAR "H6'3" "C6'" "H6'2" 109.470 3.000
MAR "H6'3" "C6'" "H6'1" 109.470 3.000
MAR "H6'2" "C6'" "H6'1" 109.470 3.000
MAR "C5'" "C4'" "H4'" 108.340 3.000
MAR "C5'" "C4'" "C3'" 111.000 3.000
MAR "C5'" "C4'" "O4'" 109.470 3.000
MAR "H4'" "C4'" "C3'" 108.340 3.000
MAR "H4'" "C4'" "O4'" 109.470 3.000
MAR "C3'" "C4'" "O4'" 109.470 3.000
MAR "C4'" "C3'" "H3'" 108.340 3.000
MAR "C4'" "C3'" "N3'" 109.470 3.000
MAR "C4'" "C3'" "C2'" 111.000 3.000
MAR "H3'" "C3'" "N3'" 109.470 3.000
MAR "H3'" "C3'" "C2'" 108.340 3.000
MAR "N3'" "C3'" "C2'" 109.470 3.000
MAR "C3'" "N3'" "HN'2" 120.000 3.000
MAR "C3'" "N3'" "HN'1" 120.000 3.000
MAR "HN'2" "N3'" "HN'1" 120.000 3.000
MAR "C3'" "C2'" "H2'2" 109.470 3.000
MAR "C3'" "C2'" "H2'1" 109.470 3.000
MAR "C3'" "C2'" "C1'" 111.000 3.000
MAR "H2'2" "C2'" "H2'1" 107.900 3.000
MAR "H2'2" "C2'" "C1'" 109.470 3.000
MAR "H2'1" "C2'" "C1'" 109.470 3.000
MAR "C4'" "O4'" CB1 111.800 3.000
MAR "O4'" CB1 HB1 109.470 3.000
MAR "O4'" CB1 OB5 109.470 3.000
MAR "O4'" CB1 CB2 109.470 3.000
MAR HB1 CB1 OB5 109.470 3.000
MAR HB1 CB1 CB2 108.340 3.000
MAR OB5 CB1 CB2 109.470 3.000
MAR CB1 OB5 CB5 111.800 3.000
MAR OB5 CB5 HB5 109.470 3.000
MAR OB5 CB5 CB6 109.470 3.000
MAR OB5 CB5 CB4 109.470 3.000
MAR HB5 CB5 CB6 108.340 3.000
MAR HB5 CB5 CB4 108.340 3.000
MAR CB6 CB5 CB4 111.000 3.000
MAR CB5 CB6 HB63 109.470 3.000
MAR CB5 CB6 HB62 109.470 3.000
MAR CB5 CB6 HB61 109.470 3.000
MAR HB63 CB6 HB62 109.470 3.000
MAR HB63 CB6 HB61 109.470 3.000
MAR HB62 CB6 HB61 109.470 3.000
MAR CB5 CB4 HB4 108.340 3.000
MAR CB5 CB4 OB4 109.470 3.000
MAR CB5 CB4 CB3 111.000 3.000
MAR HB4 CB4 OB4 109.470 3.000
MAR HB4 CB4 CB3 108.340 3.000
MAR OB4 CB4 CB3 109.470 3.000
MAR CB4 OB4 HOB4 109.470 3.000
MAR CB4 CB3 HB3 108.340 3.000
MAR CB4 CB3 OB3 109.470 3.000
MAR CB4 CB3 CB2 111.000 3.000
MAR HB3 CB3 OB3 109.470 3.000
MAR HB3 CB3 CB2 108.340 3.000
MAR OB3 CB3 CB2 109.470 3.000
MAR CB3 OB3 HOB3 109.470 3.000
MAR CB3 CB2 HB22 109.470 3.000
MAR CB3 CB2 HB21 109.470 3.000
MAR CB3 CB2 CB1 111.000 3.000
MAR HB22 CB2 HB21 107.900 3.000
MAR HB22 CB2 CB1 109.470 3.000
MAR HB21 CB2 CB1 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
MAR CONST_1 O19 C19 C20 C1 0.000 0.000 0
MAR CONST_2 C19 C20 C5 C4 180.000 0.000 0
MAR CONST_3 C20 C5 C6 C7 0.000 0.000 0
MAR CONST_4 C20 C5 C4 C3 0.000 0.000 0
MAR var_1 C5 C4 O4 C21 179.747 20.000 1
MAR var_2 C4 O4 C21 H211 -179.991 20.000 1
MAR CONST_5 C5 C4 C3 C2 0.000 0.000 0
MAR CONST_6 C4 C3 C2 C1 0.000 0.000 0
MAR CONST_7 C19 C20 C1 C2 180.000 0.000 0
MAR CONST_8 C20 C1 C2 C3 0.000 0.000 0
MAR CONST_9 O19 C19 C18 C17 0.000 0.000 0
MAR CONST_10 C19 C18 C7 C6 0.000 0.000 0
MAR CONST_11 C18 C7 C8 C9 0.000 0.000 0
MAR CONST_12 C18 C7 C6 O6 180.000 0.000 0
MAR CONST_13 C19 C18 C17 C16 180.000 0.000 0
MAR var_3 C18 C17 O17 HO17 89.985 20.000 1
MAR CONST_14 C18 C17 C16 C15 180.000 0.000 0
MAR CONST_15 C17 C16 C9 C8 0.000 0.000 0
MAR var_4 C16 C9 C10 C11 -30.000 20.000 1
MAR CONST_16 C16 C9 C8 O8 180.000 0.000 0
MAR var_5 C9 C8 O8 HO8 94.990 20.000 1
MAR var_6 C17 C16 C15 C12 150.000 20.000 2
MAR var_7 C16 C15 C12 C11 60.000 20.000 1
MAR var_8 C15 C12 O12 HO12 60.022 20.000 1
MAR var_9 C15 C12 C13 O13 24.253 20.000 1
MAR var_10 C12 C13 C14 H141 179.985 20.000 1
MAR var_11 C15 C12 C11 C10 -60.000 20.000 1
MAR var_12 C12 C11 C10 O10 180.000 20.000 3
MAR var_13 C11 C10 O10 "C1'" 106.896 20.000 1
MAR var_14 C10 O10 "C1'" "O5'" -72.936 20.000 1
MAR var_15 O10 "C1'" "C2'" "C3'" 60.000 20.000 3
MAR var_16 O10 "C1'" "O5'" "C5'" -60.000 20.000 1
MAR var_17 "C1'" "O5'" "C5'" "C4'" -60.000 20.000 1
MAR var_18 "O5'" "C5'" "C6'" "H6'1" -64.431 20.000 3
MAR var_19 "O5'" "C5'" "C4'" "O4'" -60.000 20.000 3
MAR var_20 "C5'" "C4'" "C3'" "C2'" -60.000 20.000 3
MAR var_21 "C4'" "C3'" "N3'" "HN'1" 179.224 20.000 1
MAR var_22 "C4'" "C3'" "C2'" "C1'" 60.000 20.000 3
MAR var_23 "C5'" "C4'" "O4'" CB1 -99.499 20.000 1
MAR var_24 "C4'" "O4'" CB1 OB5 -74.747 20.000 1
MAR var_25 "O4'" CB1 CB2 CB3 60.000 20.000 3
MAR var_26 "O4'" CB1 OB5 CB5 -60.000 20.000 1
MAR var_27 CB1 OB5 CB5 CB4 -60.000 20.000 1
MAR var_28 OB5 CB5 CB6 HB61 -59.800 20.000 3
MAR var_29 OB5 CB5 CB4 CB3 60.000 20.000 3
MAR var_30 CB5 CB4 OB4 HOB4 60.456 20.000 1
MAR var_31 CB5 CB4 CB3 CB2 -60.000 20.000 3
MAR var_32 CB4 CB3 OB3 HOB3 179.279 20.000 1
MAR var_33 CB4 CB3 CB2 CB1 60.000 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
MAR chir_01 C10 C9 O10 C11 negativ
MAR chir_02 C12 C11 O12 C13 positiv
MAR chir_03 "C1'" O10 "C2'" "O5'" negativ
MAR chir_04 "C3'" "C2'" "N3'" "C4'" positiv
MAR chir_05 "C4'" "C3'" "O4'" "C5'" positiv
MAR chir_06 "C5'" "C4'" "O5'" "C6'" negativ
MAR chir_07 CB1 "O4'" CB2 OB5 negativ
MAR chir_08 CB3 CB2 OB3 CB4 positiv
MAR chir_09 CB4 CB3 OB4 CB5 negativ
MAR chir_10 CB5 CB4 OB5 CB6 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
MAR plan-1 C1 0.020
MAR plan-1 C2 0.020
MAR plan-1 C20 0.020
MAR plan-1 H1 0.020
MAR plan-1 C3 0.020
MAR plan-1 C4 0.020
MAR plan-1 H2 0.020
MAR plan-1 H3 0.020
MAR plan-1 O4 0.020
MAR plan-1 C5 0.020
MAR plan-1 C6 0.020
MAR plan-1 C19 0.020
MAR plan-1 O6 0.020
MAR plan-1 C7 0.020
MAR plan-1 C8 0.020
MAR plan-1 C18 0.020
MAR plan-1 C9 0.020
MAR plan-1 C16 0.020
MAR plan-1 C17 0.020
MAR plan-1 O8 0.020
MAR plan-1 C10 0.020
MAR plan-1 C15 0.020
MAR plan-1 O17 0.020
MAR plan-1 O19 0.020
MAR plan-2 C13 0.020
MAR plan-2 C12 0.020
MAR plan-2 O13 0.020
MAR plan-2 C14 0.020
MAR plan-3 "N3'" 0.020
MAR plan-3 "C3'" 0.020
MAR plan-3 "HN'1" 0.020
MAR plan-3 "HN'2" 0.020
# ------------------------------------------------------
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