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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
CMD CMD '3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINY' non-polymer 80 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMD
#
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
CMD N73 N NS 0.000 0.000 0.000 0.000
CMD C73 C CSP 0.000 -0.590 0.188 0.952
CMD C33 C CH1 0.000 -1.354 0.430 2.188
CMD H33 H H 0.000 -0.659 0.615 3.018
CMD C23 C CH2 0.000 -2.256 1.650 1.998
CMD H231 H H 0.000 -2.978 1.445 1.204
CMD H232 H H 0.000 -1.645 2.511 1.719
CMD O16 O O2 0.000 -2.951 1.930 3.212
CMD C63 C CH2 0.000 -3.786 0.807 3.489
CMD H631 H H 0.000 -4.454 0.636 2.643
CMD H632 H H 0.000 -4.378 1.009 4.384
CMD C53 C CH2 0.000 -2.923 -0.435 3.718
CMD H531 H H 0.000 -3.563 -1.279 3.981
CMD H532 H H 0.000 -2.221 -0.244 4.532
CMD "N3'" N NT 0.000 -2.178 -0.747 2.491
CMD "C3'" C CH1 0.000 -1.250 -1.836 2.826
CMD "H3'" H H 0.000 -0.393 -1.432 3.383
CMD "C2'" C CH2 0.000 -1.974 -2.882 3.683
CMD "H2'2" H H 0.000 -2.884 -3.207 3.175
CMD "H2'1" H H 0.000 -2.234 -2.448 4.651
CMD "C4'" C CH1 0.000 -0.758 -2.510 1.542
CMD "H4'" H H 0.000 -0.140 -1.804 0.970
CMD "O4'" O OH1 0.000 -1.879 -2.912 0.752
CMD "HO4'" H H 0.000 -1.566 -3.337 -0.059
CMD "C5'" C CH1 0.000 0.076 -3.739 1.911
CMD "H5'" H H 0.000 0.925 -3.430 2.537
CMD "C6'" C CH3 0.000 0.599 -4.402 0.636
CMD "H6'3" H H 0.000 -0.217 -4.698 0.029
CMD "H6'2" H H 0.000 1.203 -3.714 0.101
CMD "H6'1" H H 0.000 1.177 -5.253 0.890
CMD "O5'" O O2 0.000 -0.730 -4.669 2.631
CMD "C1'" C CH1 0.000 -1.048 -4.081 3.891
CMD "H1'" H H 0.000 -1.551 -4.825 4.524
CMD O10 O O2 0.000 0.154 -3.650 4.531
CMD C10 C CH1 0.000 0.831 -4.826 4.979
CMD H10 H H 0.000 0.156 -5.689 4.885
CMD C11 C CH2 0.000 2.065 -5.057 4.111
CMD H111 H H 0.000 2.667 -4.147 4.067
CMD H112 H H 0.000 1.764 -5.343 3.101
CMD C12 C CT 0.000 2.891 -6.187 4.739
CMD O12 O OH1 0.000 3.932 -6.578 3.842
CMD HO12 H H 0.000 4.461 -7.278 4.249
CMD C13 C C 0.000 2.000 -7.367 5.027
CMD C14 C CH2 0.000 1.712 -8.376 3.947
CMD H141 H H 0.000 2.649 -8.827 3.612
CMD H142 H H 0.000 1.228 -7.878 3.104
CMD O14 O OH1 0.000 0.850 -9.393 4.461
CMD HO14 H H 0.000 0.666 -10.040 3.766
CMD O13 O O 0.000 1.516 -7.504 6.125
CMD C15 C CH2 0.000 3.499 -5.671 6.040
CMD H151 H H 0.000 4.261 -4.927 5.802
CMD H152 H H 0.000 3.961 -6.507 6.570
CMD C16 C CR6 0.000 2.439 -5.047 6.912
CMD C9 C CR6 0.000 1.218 -4.655 6.424
CMD C8 C CR6 0.000 0.274 -4.070 7.279
CMD O8 O OH1 0.000 -0.929 -3.681 6.788
CMD HO8 H H 0.000 -1.575 -4.387 6.927
CMD C17 C CR6 0.000 2.744 -4.870 8.268
CMD O17 O OH1 0.000 3.952 -5.262 8.743
CMD HO17 H H 0.000 3.898 -6.180 9.040
CMD C18 C CR66 0.000 1.814 -4.295 9.131
CMD C7 C CR66 0.000 0.561 -3.889 8.628
CMD C6 C CR6 0.000 -0.426 -3.278 9.537
CMD O6 O O 0.000 -1.398 -2.699 9.090
CMD C19 C CR6 0.000 2.124 -4.108 10.560
CMD O19 O O 0.000 3.267 -4.216 10.962
CMD C20 C CR66 0.000 1.028 -3.786 11.498
CMD C1 C CR16 0.000 1.221 -3.881 12.872
CMD H1 H H 0.000 2.181 -4.194 13.264
CMD C5 C CR66 0.000 -0.224 -3.384 10.994
CMD C4 C CR6 0.000 -1.259 -3.075 11.881
CMD O4 O O2 0.000 -2.468 -2.683 11.407
CMD C21 C CH3 0.000 -3.301 -2.449 12.544
CMD H213 H H 0.000 -3.389 -3.342 13.108
CMD H212 H H 0.000 -2.871 -1.692 13.148
CMD H211 H H 0.000 -4.261 -2.139 12.222
CMD C3 C CR16 0.000 -1.044 -3.177 13.252
CMD H3 H H 0.000 -1.845 -2.940 13.942
CMD C2 C CR16 0.000 0.183 -3.577 13.739
CMD H2 H H 0.000 0.337 -3.654 14.808
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
CMD N73 n/a C73 START
CMD C73 N73 C33 .
CMD C33 C73 C23 .
CMD H33 C33 . .
CMD C23 C33 O16 .
CMD H231 C23 . .
CMD H232 C23 . .
CMD O16 C23 C63 .
CMD C63 O16 C53 .
CMD H631 C63 . .
CMD H632 C63 . .
CMD C53 C63 "N3'" .
CMD H531 C53 . .
CMD H532 C53 . .
CMD "N3'" C53 "C3'" .
CMD "C3'" "N3'" "C4'" .
CMD "H3'" "C3'" . .
CMD "C2'" "C3'" "H2'1" .
CMD "H2'2" "C2'" . .
CMD "H2'1" "C2'" . .
CMD "C4'" "C3'" "C5'" .
CMD "H4'" "C4'" . .
CMD "O4'" "C4'" "HO4'" .
CMD "HO4'" "O4'" . .
CMD "C5'" "C4'" "O5'" .
CMD "H5'" "C5'" . .
CMD "C6'" "C5'" "H6'1" .
CMD "H6'3" "C6'" . .
CMD "H6'2" "C6'" . .
CMD "H6'1" "C6'" . .
CMD "O5'" "C5'" "C1'" .
CMD "C1'" "O5'" O10 .
CMD "H1'" "C1'" . .
CMD O10 "C1'" C10 .
CMD C10 O10 C11 .
CMD H10 C10 . .
CMD C11 C10 C12 .
CMD H111 C11 . .
CMD H112 C11 . .
CMD C12 C11 C15 .
CMD O12 C12 HO12 .
CMD HO12 O12 . .
CMD C13 C12 O13 .
CMD C14 C13 O14 .
CMD H141 C14 . .
CMD H142 C14 . .
CMD O14 C14 HO14 .
CMD HO14 O14 . .
CMD O13 C13 . .
CMD C15 C12 C16 .
CMD H151 C15 . .
CMD H152 C15 . .
CMD C16 C15 C17 .
CMD C9 C16 C8 .
CMD C8 C9 O8 .
CMD O8 C8 HO8 .
CMD HO8 O8 . .
CMD C17 C16 C18 .
CMD O17 C17 HO17 .
CMD HO17 O17 . .
CMD C18 C17 C19 .
CMD C7 C18 C6 .
CMD C6 C7 O6 .
CMD O6 C6 . .
CMD C19 C18 C20 .
CMD O19 C19 . .
CMD C20 C19 C5 .
CMD C1 C20 H1 .
CMD H1 C1 . .
CMD C5 C20 C4 .
CMD C4 C5 C3 .
CMD O4 C4 C21 .
CMD C21 O4 H211 .
CMD H213 C21 . .
CMD H212 C21 . .
CMD H211 C21 . .
CMD C3 C4 C2 .
CMD H3 C3 . .
CMD C2 C3 H2 .
CMD H2 C2 . END
CMD C1 C2 . ADD
CMD C5 C6 . ADD
CMD C7 C8 . ADD
CMD C9 C10 . ADD
CMD "C1'" "C2'" . ADD
CMD "N3'" C33 . 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
CMD C1 C2 double 1.390 0.020
CMD C1 C20 single 1.390 0.020
CMD H1 C1 single 1.083 0.020
CMD C2 C3 single 1.390 0.020
CMD H2 C2 single 1.083 0.020
CMD C3 C4 double 1.390 0.020
CMD H3 C3 single 1.083 0.020
CMD O4 C4 single 1.370 0.020
CMD C4 C5 single 1.490 0.020
CMD C21 O4 single 1.426 0.020
CMD C5 C6 single 1.490 0.020
CMD C5 C20 double 1.490 0.020
CMD O6 C6 double 1.250 0.020
CMD C6 C7 single 1.490 0.020
CMD C7 C8 double 1.490 0.020
CMD C7 C18 single 1.490 0.020
CMD O8 C8 single 1.362 0.020
CMD C8 C9 single 1.487 0.020
CMD HO8 O8 single 0.967 0.020
CMD C9 C10 single 1.480 0.020
CMD C9 C16 double 1.487 0.020
CMD C10 O10 single 1.426 0.020
CMD C11 C10 single 1.524 0.020
CMD H10 C10 single 1.099 0.020
CMD O10 "C1'" single 1.426 0.020
CMD C12 C11 single 1.524 0.020
CMD H111 C11 single 1.092 0.020
CMD H112 C11 single 1.092 0.020
CMD O12 C12 single 1.432 0.020
CMD C13 C12 single 1.507 0.020
CMD C15 C12 single 1.524 0.020
CMD HO12 O12 single 0.967 0.020
CMD O13 C13 double 1.220 0.020
CMD C14 C13 single 1.510 0.020
CMD O14 C14 single 1.432 0.020
CMD H141 C14 single 1.092 0.020
CMD H142 C14 single 1.092 0.020
CMD HO14 O14 single 0.967 0.020
CMD C16 C15 single 1.511 0.020
CMD H151 C15 single 1.092 0.020
CMD H152 C15 single 1.092 0.020
CMD C17 C16 single 1.487 0.020
CMD O17 C17 single 1.362 0.020
CMD C18 C17 double 1.490 0.020
CMD HO17 O17 single 0.967 0.020
CMD C19 C18 single 1.490 0.020
CMD O19 C19 double 1.250 0.020
CMD C20 C19 single 1.490 0.020
CMD H211 C21 single 1.059 0.020
CMD H212 C21 single 1.059 0.020
CMD H213 C21 single 1.059 0.020
CMD "C1'" "C2'" single 1.524 0.020
CMD "C1'" "O5'" single 1.426 0.020
CMD "H1'" "C1'" single 1.099 0.020
CMD "C2'" "C3'" single 1.524 0.020
CMD "H2'1" "C2'" single 1.092 0.020
CMD "H2'2" "C2'" single 1.092 0.020
CMD "C4'" "C3'" single 1.524 0.020
CMD "C3'" "N3'" single 1.469 0.020
CMD "H3'" "C3'" single 1.099 0.020
CMD "O4'" "C4'" single 1.432 0.020
CMD "C5'" "C4'" single 1.524 0.020
CMD "H4'" "C4'" single 1.099 0.020
CMD "HO4'" "O4'" single 0.967 0.020
CMD "O5'" "C5'" single 1.426 0.020
CMD "C6'" "C5'" single 1.524 0.020
CMD "H5'" "C5'" single 1.099 0.020
CMD "H6'1" "C6'" single 1.059 0.020
CMD "H6'2" "C6'" single 1.059 0.020
CMD "H6'3" "C6'" single 1.059 0.020
CMD "N3'" C33 single 1.469 0.020
CMD "N3'" C53 single 1.469 0.020
CMD C23 C33 single 1.524 0.020
CMD C33 C73 single 1.470 0.020
CMD H33 C33 single 1.099 0.020
CMD O16 C23 single 1.426 0.020
CMD H231 C23 single 1.092 0.020
CMD H232 C23 single 1.092 0.020
CMD C63 O16 single 1.426 0.020
CMD C53 C63 single 1.524 0.020
CMD H631 C63 single 1.092 0.020
CMD H632 C63 single 1.092 0.020
CMD H531 C53 single 1.092 0.020
CMD H532 C53 single 1.092 0.020
CMD C73 N73 triple 1.158 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
CMD N73 C73 C33 180.000 3.000
CMD C73 C33 H33 109.500 3.000
CMD C73 C33 C23 109.500 3.000
CMD C73 C33 "N3'" 109.500 3.000
CMD H33 C33 C23 108.340 3.000
CMD H33 C33 "N3'" 109.500 3.000
CMD C23 C33 "N3'" 109.500 3.000
CMD C33 C23 H231 109.470 3.000
CMD C33 C23 H232 109.470 3.000
CMD C33 C23 O16 109.470 3.000
CMD H231 C23 H232 107.900 3.000
CMD H231 C23 O16 109.470 3.000
CMD H232 C23 O16 109.470 3.000
CMD C23 O16 C63 111.800 3.000
CMD O16 C63 H631 109.470 3.000
CMD O16 C63 H632 109.470 3.000
CMD O16 C63 C53 109.470 3.000
CMD H631 C63 H632 107.900 3.000
CMD H631 C63 C53 109.470 3.000
CMD H632 C63 C53 109.470 3.000
CMD C63 C53 H531 109.470 3.000
CMD C63 C53 H532 109.470 3.000
CMD C63 C53 "N3'" 109.470 3.000
CMD H531 C53 H532 107.900 3.000
CMD H531 C53 "N3'" 109.470 3.000
CMD H532 C53 "N3'" 109.470 3.000
CMD C53 "N3'" "C3'" 109.470 3.000
CMD C53 "N3'" C33 109.470 3.000
CMD "C3'" "N3'" C33 109.500 3.000
CMD "N3'" "C3'" "H3'" 109.500 3.000
CMD "N3'" "C3'" "C2'" 109.500 3.000
CMD "N3'" "C3'" "C4'" 109.500 3.000
CMD "H3'" "C3'" "C2'" 108.340 3.000
CMD "H3'" "C3'" "C4'" 108.340 3.000
CMD "C2'" "C3'" "C4'" 111.000 3.000
CMD "C3'" "C2'" "H2'2" 109.470 3.000
CMD "C3'" "C2'" "H2'1" 109.470 3.000
CMD "C3'" "C2'" "C1'" 111.000 3.000
CMD "H2'2" "C2'" "H2'1" 107.900 3.000
CMD "H2'2" "C2'" "C1'" 109.470 3.000
CMD "H2'1" "C2'" "C1'" 109.470 3.000
CMD "C3'" "C4'" "H4'" 108.340 3.000
CMD "C3'" "C4'" "O4'" 109.470 3.000
CMD "C3'" "C4'" "C5'" 111.000 3.000
CMD "H4'" "C4'" "O4'" 109.470 3.000
CMD "H4'" "C4'" "C5'" 108.340 3.000
CMD "O4'" "C4'" "C5'" 109.470 3.000
CMD "C4'" "O4'" "HO4'" 109.470 3.000
CMD "C4'" "C5'" "H5'" 108.340 3.000
CMD "C4'" "C5'" "C6'" 111.000 3.000
CMD "C4'" "C5'" "O5'" 109.470 3.000
CMD "H5'" "C5'" "C6'" 108.340 3.000
CMD "H5'" "C5'" "O5'" 109.470 3.000
CMD "C6'" "C5'" "O5'" 109.470 3.000
CMD "C5'" "C6'" "H6'3" 109.470 3.000
CMD "C5'" "C6'" "H6'2" 109.470 3.000
CMD "C5'" "C6'" "H6'1" 109.470 3.000
CMD "H6'3" "C6'" "H6'2" 109.470 3.000
CMD "H6'3" "C6'" "H6'1" 109.470 3.000
CMD "H6'2" "C6'" "H6'1" 109.470 3.000
CMD "C5'" "O5'" "C1'" 111.800 3.000
CMD "O5'" "C1'" "H1'" 109.470 3.000
CMD "O5'" "C1'" O10 109.470 3.000
CMD "O5'" "C1'" "C2'" 109.470 3.000
CMD "H1'" "C1'" O10 109.470 3.000
CMD "H1'" "C1'" "C2'" 108.340 3.000
CMD O10 "C1'" "C2'" 109.470 3.000
CMD "C1'" O10 C10 111.800 3.000
CMD O10 C10 H10 109.470 3.000
CMD O10 C10 C11 109.470 3.000
CMD O10 C10 C9 109.470 3.000
CMD H10 C10 C11 108.340 3.000
CMD H10 C10 C9 109.470 3.000
CMD C11 C10 C9 109.470 3.000
CMD C10 C11 H111 109.470 3.000
CMD C10 C11 H112 109.470 3.000
CMD C10 C11 C12 111.000 3.000
CMD H111 C11 H112 107.900 3.000
CMD H111 C11 C12 109.470 3.000
CMD H112 C11 C12 109.470 3.000
CMD C11 C12 O12 109.470 3.000
CMD C11 C12 C13 109.470 3.000
CMD C11 C12 C15 111.000 3.000
CMD O12 C12 C13 109.470 3.000
CMD O12 C12 C15 109.470 3.000
CMD C13 C12 C15 109.470 3.000
CMD C12 O12 HO12 109.470 3.000
CMD C12 C13 C14 120.000 3.000
CMD C12 C13 O13 120.500 3.000
CMD C14 C13 O13 120.500 3.000
CMD C13 C14 H141 109.470 3.000
CMD C13 C14 H142 109.470 3.000
CMD C13 C14 O14 109.500 3.000
CMD H141 C14 H142 107.900 3.000
CMD H141 C14 O14 109.470 3.000
CMD H142 C14 O14 109.470 3.000
CMD C14 O14 HO14 109.470 3.000
CMD C12 C15 H151 109.470 3.000
CMD C12 C15 H152 109.470 3.000
CMD C12 C15 C16 109.470 3.000
CMD H151 C15 H152 107.900 3.000
CMD H151 C15 C16 109.470 3.000
CMD H152 C15 C16 109.470 3.000
CMD C15 C16 C9 120.000 3.000
CMD C15 C16 C17 120.000 3.000
CMD C9 C16 C17 120.000 3.000
CMD C16 C9 C8 120.000 3.000
CMD C16 C9 C10 120.000 3.000
CMD C8 C9 C10 120.000 3.000
CMD C9 C8 O8 120.000 3.000
CMD C9 C8 C7 120.000 3.000
CMD O8 C8 C7 120.000 3.000
CMD C8 O8 HO8 109.470 3.000
CMD C16 C17 O17 120.000 3.000
CMD C16 C17 C18 120.000 3.000
CMD O17 C17 C18 120.000 3.000
CMD C17 O17 HO17 109.470 3.000
CMD C17 C18 C7 120.000 3.000
CMD C17 C18 C19 120.000 3.000
CMD C7 C18 C19 120.000 3.000
CMD C18 C7 C6 120.000 3.000
CMD C18 C7 C8 120.000 3.000
CMD C6 C7 C8 120.000 3.000
CMD C7 C6 O6 120.000 3.000
CMD C7 C6 C5 120.000 3.000
CMD O6 C6 C5 120.000 3.000
CMD C18 C19 O19 120.000 3.000
CMD C18 C19 C20 120.000 3.000
CMD O19 C19 C20 120.000 3.000
CMD C19 C20 C1 120.000 3.000
CMD C19 C20 C5 120.000 3.000
CMD C1 C20 C5 120.000 3.000
CMD C20 C1 H1 120.000 3.000
CMD C20 C1 C2 120.000 3.000
CMD H1 C1 C2 120.000 3.000
CMD C20 C5 C4 120.000 3.000
CMD C20 C5 C6 120.000 3.000
CMD C4 C5 C6 120.000 3.000
CMD C5 C4 O4 120.000 3.000
CMD C5 C4 C3 120.000 3.000
CMD O4 C4 C3 120.000 3.000
CMD C4 O4 C21 120.000 3.000
CMD O4 C21 H213 109.470 3.000
CMD O4 C21 H212 109.470 3.000
CMD O4 C21 H211 109.470 3.000
CMD H213 C21 H212 109.470 3.000
CMD H213 C21 H211 109.470 3.000
CMD H212 C21 H211 109.470 3.000
CMD C4 C3 H3 120.000 3.000
CMD C4 C3 C2 120.000 3.000
CMD H3 C3 C2 120.000 3.000
CMD C3 C2 H2 120.000 3.000
CMD C3 C2 C1 120.000 3.000
CMD H2 C2 C1 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
CMD var_1 N73 C73 C33 C23 -178.816 20.000 1
CMD var_2 C73 C33 C23 O16 180.000 20.000 3
CMD var_3 C33 C23 O16 C63 -60.000 20.000 1
CMD var_4 C23 O16 C63 C53 60.000 20.000 1
CMD var_5 O16 C63 C53 "N3'" -60.000 20.000 3
CMD var_6 C63 C53 "N3'" "C3'" 180.000 20.000 1
CMD var_7 C53 "N3'" C33 C73 180.000 20.000 1
CMD var_8 C53 "N3'" "C3'" "C4'" 162.511 20.000 1
CMD var_9 "N3'" "C3'" "C2'" "C1'" 180.000 20.000 3
CMD var_10 "N3'" "C3'" "C4'" "C5'" 180.000 20.000 3
CMD var_11 "C3'" "C4'" "O4'" "HO4'" 179.962 20.000 1
CMD var_12 "C3'" "C4'" "C5'" "O5'" 60.000 20.000 3
CMD var_13 "C4'" "C5'" "C6'" "H6'1" -179.964 20.000 3
CMD var_14 "C4'" "C5'" "O5'" "C1'" -60.000 20.000 1
CMD var_15 "C5'" "O5'" "C1'" O10 -60.000 20.000 1
CMD var_16 "O5'" "C1'" "C2'" "C3'" -60.000 20.000 3
CMD var_17 "O5'" "C1'" O10 C10 -73.005 20.000 1
CMD var_18 "C1'" O10 C10 C11 108.410 20.000 1
CMD var_19 O10 C10 C11 C12 180.000 20.000 3
CMD var_20 C10 C11 C12 C15 -60.000 20.000 1
CMD var_21 C11 C12 O12 HO12 178.915 20.000 1
CMD var_22 C11 C12 C13 O13 -95.006 20.000 1
CMD var_23 C12 C13 C14 O14 179.997 20.000 3
CMD var_24 C13 C14 O14 HO14 -179.966 20.000 1
CMD var_25 C11 C12 C15 C16 60.000 20.000 1
CMD var_26 C12 C15 C16 C17 150.000 20.000 2
CMD CONST_1 C15 C16 C9 C8 180.000 0.000 0
CMD var_27 C16 C9 C10 O10 -150.000 20.000 1
CMD CONST_2 C16 C9 C8 O8 180.000 0.000 0
CMD var_28 C9 C8 O8 HO8 94.816 20.000 1
CMD CONST_3 C15 C16 C17 C18 180.000 0.000 0
CMD var_29 C16 C17 O17 HO17 -90.021 20.000 1
CMD CONST_4 C16 C17 C18 C19 180.000 0.000 0
CMD CONST_5 C17 C18 C7 C6 180.000 0.000 0
CMD CONST_6 C18 C7 C8 C9 0.000 0.000 0
CMD CONST_7 C18 C7 C6 O6 180.000 0.000 0
CMD CONST_8 C17 C18 C19 C20 180.000 0.000 0
CMD CONST_9 C18 C19 C20 C5 0.000 0.000 0
CMD CONST_10 C19 C20 C1 C2 180.000 0.000 0
CMD CONST_11 C20 C1 C2 C3 0.000 0.000 0
CMD CONST_12 C19 C20 C5 C4 180.000 0.000 0
CMD CONST_13 C20 C5 C6 C7 0.000 0.000 0
CMD CONST_14 C20 C5 C4 C3 0.000 0.000 0
CMD var_30 C5 C4 O4 C21 179.779 20.000 1
CMD var_31 C4 O4 C21 H211 -179.953 20.000 1
CMD CONST_15 C5 C4 C3 C2 0.000 0.000 0
CMD CONST_16 C4 C3 C2 C1 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
CMD chir_01 C10 C9 O10 C11 negativ
CMD chir_02 C12 C11 O12 C13 positiv
CMD chir_03 "C1'" O10 "C2'" "O5'" negativ
CMD chir_04 "C3'" "C2'" "C4'" "N3'" negativ
CMD chir_05 "C4'" "C3'" "O4'" "C5'" positiv
CMD chir_06 "C5'" "C4'" "O5'" "C6'" negativ
CMD chir_07 "N3'" "C3'" C33 C53 positiv
CMD chir_08 C33 "N3'" C23 C73 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
CMD plan-1 C1 0.020
CMD plan-1 C2 0.020
CMD plan-1 C20 0.020
CMD plan-1 H1 0.020
CMD plan-1 C3 0.020
CMD plan-1 C4 0.020
CMD plan-1 H2 0.020
CMD plan-1 H3 0.020
CMD plan-1 O4 0.020
CMD plan-1 C5 0.020
CMD plan-1 C6 0.020
CMD plan-1 C19 0.020
CMD plan-1 O6 0.020
CMD plan-1 C7 0.020
CMD plan-1 C8 0.020
CMD plan-1 C18 0.020
CMD plan-1 C9 0.020
CMD plan-1 C16 0.020
CMD plan-1 C17 0.020
CMD plan-1 O8 0.020
CMD plan-1 C10 0.020
CMD plan-1 C15 0.020
CMD plan-1 O17 0.020
CMD plan-1 O19 0.020
CMD plan-2 C13 0.020
CMD plan-2 C12 0.020
CMD plan-2 O13 0.020
CMD plan-2 C14 0.020
# ------------------------------------------------------
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