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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
DCF DCF '2'-DEOXYCOFORMYCIN ' non-polymer 35 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DCF
#
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
DCF O5S O OH1 0.000 0.000 0.000 0.000
DCF HO5 H H 0.000 0.859 -0.346 -0.277
DCF C5S C CH2 0.000 -0.821 -1.077 0.460
DCF H5S1 H H 0.000 -0.336 -1.568 1.306
DCF H5S2 H H 0.000 -0.961 -1.798 -0.348
DCF C4S C CH1 0.000 -2.180 -0.529 0.898
DCF H4S H H 0.000 -2.058 0.208 1.703
DCF C3S C CH1 0.000 -3.112 -1.681 1.350
DCF H3S H H 0.000 -2.968 -2.570 0.721
DCF O3S O OH1 0.000 -2.909 -1.997 2.728
DCF HO3 H H 0.000 -3.563 -2.652 3.007
DCF O4S O O2 0.000 -2.879 0.054 -0.223
DCF C1S C CH1 0.000 -4.276 0.072 0.117
DCF H1S H H 0.000 -4.536 1.036 0.575
DCF C2S C CH2 0.000 -4.517 -1.067 1.124
DCF H2S2 H H 0.000 -5.189 -1.830 0.725
DCF H2S1 H H 0.000 -4.911 -0.697 2.073
DCF N3 N NR5 0.000 -5.083 -0.141 -1.085
DCF C2 C CR15 0.000 -4.716 -0.838 -2.189
DCF H2 H H 0.000 -3.763 -1.332 -2.335
DCF C10 C CR5 0.000 -6.370 0.325 -1.306
DCF N4 N N 0.000 -7.042 1.080 -0.406
DCF C5 C C1 0.000 -8.202 1.601 -0.493
DCF H5 H H 0.000 -8.531 2.195 0.343
DCF N6 N NH1 0.000 -9.058 1.482 -1.528
DCF HN6 H H 0.000 -10.045 1.426 -1.320
DCF C7 C CH2 0.000 -8.657 1.429 -2.920
DCF H71 H H 0.000 -7.937 2.229 -3.104
DCF H72 H H 0.000 -9.541 1.585 -3.542
DCF C8 C CH1 0.000 -8.028 0.093 -3.261
DCF H8 H H 0.000 -8.724 -0.711 -2.986
DCF O8 O OH1 0.000 -7.788 0.039 -4.669
DCF HO8 H H 0.000 -8.621 0.172 -5.142
DCF C9 C CR5 0.000 -6.728 -0.114 -2.534
DCF N1 N NRD5 0.000 -5.697 -0.816 -3.044
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
DCF O5S n/a C5S START
DCF HO5 O5S . .
DCF C5S O5S C4S .
DCF H5S1 C5S . .
DCF H5S2 C5S . .
DCF C4S C5S O4S .
DCF H4S C4S . .
DCF C3S C4S O3S .
DCF H3S C3S . .
DCF O3S C3S HO3 .
DCF HO3 O3S . .
DCF O4S C4S C1S .
DCF C1S O4S N3 .
DCF H1S C1S . .
DCF C2S C1S H2S1 .
DCF H2S2 C2S . .
DCF H2S1 C2S . .
DCF N3 C1S C10 .
DCF C2 N3 H2 .
DCF H2 C2 . .
DCF C10 N3 N4 .
DCF N4 C10 C5 .
DCF C5 N4 N6 .
DCF H5 C5 . .
DCF N6 C5 C7 .
DCF HN6 N6 . .
DCF C7 N6 C8 .
DCF H71 C7 . .
DCF H72 C7 . .
DCF C8 C7 C9 .
DCF H8 C8 . .
DCF O8 C8 HO8 .
DCF HO8 O8 . .
DCF C9 C8 N1 .
DCF N1 C9 . END
DCF N1 C2 . ADD
DCF C9 C10 . ADD
DCF C2S C3S . 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
DCF N1 C2 double 1.350 0.020
DCF N1 C9 single 1.350 0.020
DCF C2 N3 single 1.337 0.020
DCF H2 C2 single 1.083 0.020
DCF C10 N3 single 1.337 0.020
DCF N3 C1S single 1.485 0.020
DCF C9 C10 double 1.490 0.020
DCF C9 C8 single 1.480 0.020
DCF N4 C10 single 1.365 0.020
DCF C5 N4 double 1.260 0.020
DCF N6 C5 single 1.330 0.020
DCF H5 C5 single 1.077 0.020
DCF C7 N6 single 1.450 0.020
DCF HN6 N6 single 1.010 0.020
DCF C8 C7 single 1.524 0.020
DCF H71 C7 single 1.092 0.020
DCF H72 C7 single 1.092 0.020
DCF O8 C8 single 1.432 0.020
DCF H8 C8 single 1.099 0.020
DCF HO8 O8 single 0.967 0.020
DCF C2S C3S single 1.524 0.020
DCF C2S C1S single 1.524 0.020
DCF H2S1 C2S single 1.092 0.020
DCF H2S2 C2S single 1.092 0.020
DCF O3S C3S single 1.432 0.020
DCF C3S C4S single 1.524 0.020
DCF H3S C3S single 1.099 0.020
DCF HO3 O3S single 0.967 0.020
DCF C5S O5S single 1.432 0.020
DCF HO5 O5S single 0.967 0.020
DCF C4S C5S single 1.524 0.020
DCF H5S1 C5S single 1.092 0.020
DCF H5S2 C5S single 1.092 0.020
DCF O4S C4S single 1.426 0.020
DCF H4S C4S single 1.099 0.020
DCF C1S O4S single 1.426 0.020
DCF H1S C1S single 1.099 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
DCF HO5 O5S C5S 109.470 3.000
DCF O5S C5S H5S1 109.470 3.000
DCF O5S C5S H5S2 109.470 3.000
DCF O5S C5S C4S 109.470 3.000
DCF H5S1 C5S H5S2 107.900 3.000
DCF H5S1 C5S C4S 109.470 3.000
DCF H5S2 C5S C4S 109.470 3.000
DCF C5S C4S H4S 108.340 3.000
DCF C5S C4S C3S 111.000 3.000
DCF C5S C4S O4S 109.470 3.000
DCF H4S C4S C3S 108.340 3.000
DCF H4S C4S O4S 109.470 3.000
DCF C3S C4S O4S 109.470 3.000
DCF C4S C3S H3S 108.340 3.000
DCF C4S C3S O3S 109.470 3.000
DCF C4S C3S C2S 111.000 3.000
DCF H3S C3S O3S 109.470 3.000
DCF H3S C3S C2S 108.340 3.000
DCF O3S C3S C2S 109.470 3.000
DCF C3S O3S HO3 109.470 3.000
DCF C4S O4S C1S 111.800 3.000
DCF O4S C1S H1S 109.470 3.000
DCF O4S C1S C2S 109.470 3.000
DCF O4S C1S N3 109.470 3.000
DCF H1S C1S C2S 108.340 3.000
DCF H1S C1S N3 109.470 3.000
DCF C2S C1S N3 109.470 3.000
DCF C1S C2S H2S2 109.470 3.000
DCF C1S C2S H2S1 109.470 3.000
DCF C1S C2S C3S 111.000 3.000
DCF H2S2 C2S H2S1 107.900 3.000
DCF H2S2 C2S C3S 109.470 3.000
DCF H2S1 C2S C3S 109.470 3.000
DCF C1S N3 C2 126.000 3.000
DCF C1S N3 C10 126.000 3.000
DCF C2 N3 C10 108.000 3.000
DCF N3 C2 H2 126.000 3.000
DCF N3 C2 N1 108.000 3.000
DCF H2 C2 N1 126.000 3.000
DCF N3 C10 N4 108.000 3.000
DCF N3 C10 C9 108.000 3.000
DCF N4 C10 C9 108.000 3.000
DCF C10 N4 C5 120.000 3.000
DCF N4 C5 H5 120.000 3.000
DCF N4 C5 N6 120.000 3.000
DCF H5 C5 N6 120.000 3.000
DCF C5 N6 HN6 120.000 3.000
DCF C5 N6 C7 120.000 3.000
DCF HN6 N6 C7 118.500 3.000
DCF N6 C7 H71 109.470 3.000
DCF N6 C7 H72 109.470 3.000
DCF N6 C7 C8 110.000 3.000
DCF H71 C7 H72 107.900 3.000
DCF H71 C7 C8 109.470 3.000
DCF H72 C7 C8 109.470 3.000
DCF C7 C8 H8 108.340 3.000
DCF C7 C8 O8 109.470 3.000
DCF C7 C8 C9 109.470 3.000
DCF H8 C8 O8 109.470 3.000
DCF H8 C8 C9 109.470 3.000
DCF O8 C8 C9 109.500 3.000
DCF C8 O8 HO8 109.470 3.000
DCF C8 C9 N1 126.000 3.000
DCF C8 C9 C10 126.000 3.000
DCF N1 C9 C10 108.000 3.000
DCF C9 N1 C2 108.000 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
DCF var_1 HO5 O5S C5S C4S -179.992 20.000 1
DCF var_2 O5S C5S C4S O4S 63.541 20.000 3
DCF var_3 C5S C4S C3S O3S 90.000 20.000 3
DCF var_4 C4S C3S O3S HO3 174.234 20.000 1
DCF var_5 C5S C4S O4S C1S 150.000 20.000 1
DCF var_6 C4S O4S C1S N3 -150.000 20.000 1
DCF var_7 O4S C1S C2S C3S 0.000 20.000 3
DCF var_8 C1S C2S C3S C4S 30.000 20.000 3
DCF var_9 O4S C1S N3 C10 -151.755 20.000 1
DCF CONST_1 C1S N3 C2 N1 180.000 0.000 0
DCF CONST_2 C1S N3 C10 N4 0.000 0.000 0
DCF var_10 N3 C10 N4 C5 177.869 20.000 1
DCF CONST_3 C10 N4 C5 N6 1.749 0.000 0
DCF var_11 N4 C5 N6 C7 -36.030 20.000 1
DCF var_12 C5 N6 C7 C8 73.515 20.000 3
DCF var_13 N6 C7 C8 C9 -65.765 20.000 3
DCF var_14 C7 C8 O8 HO8 -57.707 20.000 1
DCF var_15 C7 C8 C9 N1 -148.032 20.000 1
DCF CONST_4 C8 C9 C10 N3 180.000 0.000 0
DCF CONST_5 C8 C9 N1 C2 180.000 0.000 0
DCF CONST_6 C9 N1 C2 N3 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
DCF chir_01 C8 C9 C7 O8 negativ
DCF chir_02 C3S C2S O3S C4S positiv
DCF chir_03 C4S C3S C5S O4S negativ
DCF chir_04 C1S N3 C2S O4S 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
DCF plan-1 N1 0.020
DCF plan-1 C2 0.020
DCF plan-1 C9 0.020
DCF plan-1 N3 0.020
DCF plan-1 C10 0.020
DCF plan-1 H2 0.020
DCF plan-1 C1S 0.020
DCF plan-1 C8 0.020
DCF plan-1 N4 0.020
DCF plan-2 N4 0.020
DCF plan-2 C10 0.020
DCF plan-2 C5 0.020
DCF plan-2 N6 0.020
DCF plan-2 H5 0.020
DCF plan-2 HN6 0.020
DCF plan-3 N6 0.020
DCF plan-3 C5 0.020
DCF plan-3 C7 0.020
DCF plan-3 HN6 0.020
DCF plan-3 H5 0.020
# ------------------------------------------------------
|
