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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
2BT 2BT '2'-O-BUTYL-THYMIDINE ' DNA 47 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BT
#
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
2BT OP3 O OP -0.666 0.000 0.000 0.000
2BT P P P 0.000 0.523 -0.307 1.386
2BT OP2 O OP -0.666 0.612 -1.818 1.396
2BT OP1 O OP -0.666 1.799 0.410 1.770
2BT "O5'" O O2 0.000 -0.743 -0.012 2.350
2BT "C5'" C CH2 0.000 -1.976 -0.647 2.059
2BT "H5'" H H 0.000 -1.852 -1.731 2.097
2BT "H5''" H H 0.000 -2.317 -0.355 1.064
2BT "C4'" C CH1 0.000 -3.003 -0.214 3.098
2BT "H4'" H H 0.000 -2.642 -0.465 4.105
2BT "C3'" C CH1 0.000 -4.379 -0.830 2.876
2BT "H3'" H H 0.000 -4.314 -1.841 2.449
2BT "C2'" C CH1 0.000 -5.014 0.152 1.915
2BT "H2'" H H 0.000 -4.647 -0.033 0.895
2BT "O2'" O O2 0.000 -6.425 0.088 1.937
2BT "CA'" C CH2 0.000 -6.903 -1.205 1.579
2BT "HA'1" H H 0.000 -6.532 -1.946 2.290
2BT "HA'2" H H 0.000 -6.558 -1.461 0.575
2BT "CB'" C CH2 0.000 -8.424 -1.191 1.605
2BT "HB'1" H H 0.000 -8.774 -0.444 0.890
2BT "HB'2" H H 0.000 -8.748 -0.910 2.610
2BT "CC'" C CH2 0.000 -9.006 -2.556 1.245
2BT "HC'1" H H 0.000 -8.611 -3.295 1.945
2BT "HC'2" H H 0.000 -8.688 -2.810 0.232
2BT "CD'" C CH3 0.000 -10.524 -2.549 1.315
2BT "HD'3" H H 0.000 -10.907 -1.830 0.638
2BT "HD'2" H H 0.000 -10.895 -3.508 1.057
2BT "HD'1" H H 0.000 -10.833 -2.306 2.299
2BT "C1'" C CH1 0.000 -4.481 1.481 2.422
2BT "H1'" H H 0.000 -5.148 1.872 3.203
2BT "O4'" O O2 0.000 -3.185 1.214 2.984
2BT N1 N NR6 0.000 -4.344 2.453 1.375
2BT C6 C CR16 0.000 -3.173 2.461 0.626
2BT H6 H H 0.000 -2.413 1.729 0.869
2BT C5 C CR6 0.000 -2.919 3.312 -0.377
2BT C5M C CH3 0.000 -1.651 3.303 -1.169
2BT H73 H H 0.000 -1.658 4.112 -1.851
2BT H72 H H 0.000 -0.827 3.399 -0.513
2BT H71 H H 0.000 -1.577 2.391 -1.701
2BT C4 C CR6 0.000 -3.952 4.324 -0.723
2BT O4 O O 0.000 -3.782 5.134 -1.631
2BT N3 N NR16 0.000 -5.100 4.272 0.053
2BT HN3 H H 0.000 -5.841 4.968 -0.168
2BT C2 C CR6 0.000 -5.369 3.385 1.101
2BT O2 O O 0.000 -6.431 3.437 1.723
2BT "O3'" O OH1 0.000 -5.071 -0.820 4.124
2BT "HO3'" H H 0.000 -4.583 -0.214 4.703
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
2BT OP3 n/a P START
2BT P OP3 "O5'" .
2BT OP2 P . .
2BT OP1 P . .
2BT "O5'" P "C5'" .
2BT "C5'" "O5'" "C4'" .
2BT "H5'" "C5'" . .
2BT "H5''" "C5'" . .
2BT "C4'" "C5'" "C3'" .
2BT "H4'" "C4'" . .
2BT "C3'" "C4'" "O3'" .
2BT "H3'" "C3'" . .
2BT "C2'" "C3'" "C1'" .
2BT "H2'" "C2'" . .
2BT "O2'" "C2'" "CA'" .
2BT "CA'" "O2'" "CB'" .
2BT "HA'1" "CA'" . .
2BT "HA'2" "CA'" . .
2BT "CB'" "CA'" "CC'" .
2BT "HB'1" "CB'" . .
2BT "HB'2" "CB'" . .
2BT "CC'" "CB'" "CD'" .
2BT "HC'1" "CC'" . .
2BT "HC'2" "CC'" . .
2BT "CD'" "CC'" "HD'1" .
2BT "HD'3" "CD'" . .
2BT "HD'2" "CD'" . .
2BT "HD'1" "CD'" . .
2BT "C1'" "C2'" N1 .
2BT "H1'" "C1'" . .
2BT "O4'" "C1'" . .
2BT N1 "C1'" C6 .
2BT C6 N1 C5 .
2BT H6 C6 . .
2BT C5 C6 C4 .
2BT C5M C5 H71 .
2BT H73 C5M . .
2BT H72 C5M . .
2BT H71 C5M . .
2BT C4 C5 N3 .
2BT O4 C4 . .
2BT N3 C4 C2 .
2BT HN3 N3 . .
2BT C2 N3 O2 .
2BT O2 C2 . .
2BT "O3'" "C3'" . END
2BT "HO3'" "O3'" . .
2BT "C4'" "O4'" . ADD
2BT N1 C2 . 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
2BT P OP3 deloc 1.510 0.020
2BT OP2 P deloc 1.510 0.020
2BT "O5'" P single 1.610 0.020
2BT OP1 P deloc 1.510 0.020
2BT "C5'" "O5'" single 1.426 0.020
2BT "C4'" "C5'" single 1.524 0.020
2BT "H5'" "C5'" single 1.092 0.020
2BT "H5''" "C5'" single 1.092 0.020
2BT "C4'" "O4'" single 1.426 0.020
2BT "C3'" "C4'" single 1.524 0.020
2BT "H4'" "C4'" single 1.099 0.020
2BT "O4'" "C1'" single 1.426 0.020
2BT N1 "C1'" single 1.465 0.020
2BT "C1'" "C2'" single 1.524 0.020
2BT "H1'" "C1'" single 1.099 0.020
2BT N1 C2 single 1.410 0.020
2BT C6 N1 single 1.337 0.020
2BT O2 C2 double 1.250 0.020
2BT C2 N3 single 1.337 0.020
2BT N3 C4 single 1.337 0.020
2BT HN3 N3 single 1.040 0.020
2BT O4 C4 double 1.250 0.020
2BT C4 C5 single 1.487 0.020
2BT C5M C5 single 1.506 0.020
2BT C5 C6 double 1.390 0.020
2BT H71 C5M single 1.059 0.020
2BT H72 C5M single 1.059 0.020
2BT H73 C5M single 1.059 0.020
2BT H6 C6 single 1.083 0.020
2BT "O2'" "C2'" single 1.426 0.020
2BT "C2'" "C3'" single 1.524 0.020
2BT "H2'" "C2'" single 1.099 0.020
2BT "CA'" "O2'" single 1.426 0.020
2BT "CB'" "CA'" single 1.524 0.020
2BT "HA'1" "CA'" single 1.092 0.020
2BT "HA'2" "CA'" single 1.092 0.020
2BT "CC'" "CB'" single 1.524 0.020
2BT "HB'1" "CB'" single 1.092 0.020
2BT "HB'2" "CB'" single 1.092 0.020
2BT "CD'" "CC'" single 1.513 0.020
2BT "HC'1" "CC'" single 1.092 0.020
2BT "HC'2" "CC'" single 1.092 0.020
2BT "O3'" "C3'" single 1.432 0.020
2BT "H3'" "C3'" single 1.099 0.020
2BT "HO3'" "O3'" single 0.967 0.020
2BT "HD'1" "CD'" single 1.059 0.020
2BT "HD'2" "CD'" single 1.059 0.020
2BT "HD'3" "CD'" 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
2BT OP3 P OP2 119.900 3.000
2BT OP3 P OP1 119.900 3.000
2BT OP3 P "O5'" 108.200 3.000
2BT OP2 P OP1 119.900 3.000
2BT OP2 P "O5'" 108.200 3.000
2BT OP1 P "O5'" 108.200 3.000
2BT P "O5'" "C5'" 120.500 3.000
2BT "O5'" "C5'" "H5'" 109.470 3.000
2BT "O5'" "C5'" "H5''" 109.470 3.000
2BT "O5'" "C5'" "C4'" 109.470 3.000
2BT "H5'" "C5'" "H5''" 107.900 3.000
2BT "H5'" "C5'" "C4'" 109.470 3.000
2BT "H5''" "C5'" "C4'" 109.470 3.000
2BT "C5'" "C4'" "H4'" 108.340 3.000
2BT "C5'" "C4'" "C3'" 111.000 3.000
2BT "C5'" "C4'" "O4'" 109.470 3.000
2BT "H4'" "C4'" "C3'" 108.340 3.000
2BT "H4'" "C4'" "O4'" 109.470 3.000
2BT "C3'" "C4'" "O4'" 109.470 3.000
2BT "C4'" "C3'" "H3'" 108.340 3.000
2BT "C4'" "C3'" "C2'" 111.000 3.000
2BT "C4'" "C3'" "O3'" 109.470 3.000
2BT "H3'" "C3'" "C2'" 108.340 3.000
2BT "H3'" "C3'" "O3'" 109.470 3.000
2BT "C2'" "C3'" "O3'" 109.470 3.000
2BT "C3'" "C2'" "H2'" 108.340 3.000
2BT "C3'" "C2'" "O2'" 109.470 3.000
2BT "C3'" "C2'" "C1'" 111.000 3.000
2BT "H2'" "C2'" "O2'" 109.470 3.000
2BT "H2'" "C2'" "C1'" 108.340 3.000
2BT "O2'" "C2'" "C1'" 109.470 3.000
2BT "C2'" "O2'" "CA'" 111.800 3.000
2BT "O2'" "CA'" "HA'1" 109.470 3.000
2BT "O2'" "CA'" "HA'2" 109.470 3.000
2BT "O2'" "CA'" "CB'" 109.470 3.000
2BT "HA'1" "CA'" "HA'2" 107.900 3.000
2BT "HA'1" "CA'" "CB'" 109.470 3.000
2BT "HA'2" "CA'" "CB'" 109.470 3.000
2BT "CA'" "CB'" "HB'1" 109.470 3.000
2BT "CA'" "CB'" "HB'2" 109.470 3.000
2BT "CA'" "CB'" "CC'" 111.000 3.000
2BT "HB'1" "CB'" "HB'2" 107.900 3.000
2BT "HB'1" "CB'" "CC'" 109.470 3.000
2BT "HB'2" "CB'" "CC'" 109.470 3.000
2BT "CB'" "CC'" "HC'1" 109.470 3.000
2BT "CB'" "CC'" "HC'2" 109.470 3.000
2BT "CB'" "CC'" "CD'" 111.000 3.000
2BT "HC'1" "CC'" "HC'2" 107.900 3.000
2BT "HC'1" "CC'" "CD'" 109.470 3.000
2BT "HC'2" "CC'" "CD'" 109.470 3.000
2BT "CC'" "CD'" "HD'3" 109.470 3.000
2BT "CC'" "CD'" "HD'2" 109.470 3.000
2BT "CC'" "CD'" "HD'1" 109.470 3.000
2BT "HD'3" "CD'" "HD'2" 109.470 3.000
2BT "HD'3" "CD'" "HD'1" 109.470 3.000
2BT "HD'2" "CD'" "HD'1" 109.470 3.000
2BT "C2'" "C1'" "H1'" 108.340 3.000
2BT "C2'" "C1'" "O4'" 109.470 3.000
2BT "C2'" "C1'" N1 109.470 3.000
2BT "H1'" "C1'" "O4'" 109.470 3.000
2BT "H1'" "C1'" N1 109.470 3.000
2BT "O4'" "C1'" N1 109.470 3.000
2BT "C1'" "O4'" "C4'" 111.800 3.000
2BT "C1'" N1 C6 120.000 3.000
2BT "C1'" N1 C2 120.000 3.000
2BT C6 N1 C2 120.000 3.000
2BT N1 C6 H6 120.000 3.000
2BT N1 C6 C5 120.000 3.000
2BT H6 C6 C5 120.000 3.000
2BT C6 C5 C5M 120.000 3.000
2BT C6 C5 C4 120.000 3.000
2BT C5M C5 C4 120.000 3.000
2BT C5 C5M H73 109.470 3.000
2BT C5 C5M H72 109.470 3.000
2BT C5 C5M H71 109.470 3.000
2BT H73 C5M H72 109.470 3.000
2BT H73 C5M H71 109.470 3.000
2BT H72 C5M H71 109.470 3.000
2BT C5 C4 O4 120.000 3.000
2BT C5 C4 N3 120.000 3.000
2BT O4 C4 N3 120.000 3.000
2BT C4 N3 HN3 120.000 3.000
2BT C4 N3 C2 120.000 3.000
2BT HN3 N3 C2 120.000 3.000
2BT N3 C2 O2 120.000 3.000
2BT N3 C2 N1 120.000 3.000
2BT O2 C2 N1 120.000 3.000
2BT "C3'" "O3'" "HO3'" 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
2BT var_1 OP3 P "O5'" "C5'" 53.194 20.000 1
2BT var_2 P "O5'" "C5'" "C4'" -179.986 20.000 1
2BT var_3 "O5'" "C5'" "C4'" "C3'" 179.497 20.000 3
2BT var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
2BT var_5 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
2BT var_6 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
2BT var_7 "C3'" "C2'" "O2'" "CA'" -59.966 20.000 1
2BT var_8 "C2'" "O2'" "CA'" "CB'" -179.203 20.000 1
2BT var_9 "O2'" "CA'" "CB'" "CC'" -179.356 20.000 3
2BT var_10 "CA'" "CB'" "CC'" "CD'" 178.242 20.000 3
2BT var_11 "CB'" "CC'" "CD'" "HD'1" -60.193 20.000 3
2BT var_12 "C3'" "C2'" "C1'" N1 150.000 20.000 3
2BT var_13 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
2BT var_14 "C2'" "C1'" N1 C6 -85.625 20.000 1
2BT CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
2BT CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
2BT CONST_3 N1 C6 C5 C4 0.000 0.000 0
2BT var_15 C6 C5 C5M H71 64.230 20.000 1
2BT CONST_4 C6 C5 C4 N3 0.000 0.000 0
2BT CONST_5 C5 C4 N3 C2 0.000 0.000 0
2BT CONST_6 C4 N3 C2 O2 180.000 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
2BT chir_01 "C4'" "C5'" "O4'" "C3'" negativ
2BT chir_02 "C1'" "O4'" N1 "C2'" negativ
2BT chir_03 "C2'" "C1'" "O2'" "C3'" positiv
2BT chir_04 "C3'" "C4'" "C2'" "O3'" 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
2BT plan-1 N1 0.020
2BT plan-1 "C1'" 0.020
2BT plan-1 C2 0.020
2BT plan-1 C6 0.020
2BT plan-1 N3 0.020
2BT plan-1 C4 0.020
2BT plan-1 C5 0.020
2BT plan-1 O2 0.020
2BT plan-1 HN3 0.020
2BT plan-1 O4 0.020
2BT plan-1 C5M 0.020
2BT plan-1 H6 0.020
# ------------------------------------------------------
|
