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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
NAB NAB '. ' non-polymer 33 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NAB
#
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
NAB OXT O OC -0.500 0.000 0.000 0.000
NAB C C C 0.000 -1.246 0.002 -0.107
NAB O O OC -0.500 -1.777 0.004 -1.240
NAB C2 C CR6 0.000 -2.091 0.001 1.102
NAB C3 C CR16 0.000 -1.503 -0.002 2.367
NAB H3 H H 0.000 -0.425 -0.003 2.464
NAB C4 C CR16 0.000 -2.298 -0.003 3.495
NAB H4 H H 0.000 -1.838 -0.004 4.476
NAB C5 C CR16 0.000 -3.679 -0.002 3.382
NAB H5 H H 0.000 -4.291 -0.003 4.276
NAB C6 C CR16 0.000 -4.280 0.000 2.142
NAB H6 H H 0.000 -5.360 -0.003 2.063
NAB C1 C CR6 0.000 -3.495 0.007 0.986
NAB N1 N N 0.000 -4.085 0.011 -0.243
NAB "N1'" N N 0.000 -5.371 0.005 -0.343
NAB "C1'" C CR6 0.000 -5.956 0.009 -1.567
NAB C8A C CR66 0.000 -7.414 -0.002 -1.695
NAB "C8'" C CR16 0.000 -8.244 -0.005 -0.569
NAB "H8'" H H 0.000 -7.815 -0.003 0.425
NAB "C7'" C CR16 0.000 -9.599 -0.009 -0.731
NAB "H7'" H H 0.000 -10.241 -0.014 0.141
NAB "C6'" C CR16 0.000 -10.167 -0.006 -2.001
NAB "H6'" H H 0.000 -11.245 -0.010 -2.104
NAB "C5'" C CR16 0.000 -9.386 0.000 -3.118
NAB "H5'" H H 0.000 -9.841 0.002 -4.101
NAB C4A C CR66 0.000 -7.989 0.005 -2.987
NAB "C4'" C CR6 0.000 -7.148 0.014 -4.120
NAB "O4'" O OH1 0.000 -7.691 0.015 -5.362
NAB "HO4'" H H 0.000 -7.816 -0.896 -5.659
NAB "C3'" C CR16 0.000 -5.775 0.019 -3.972
NAB "H3'" H H 0.000 -5.149 0.025 -4.856
NAB "C2'" C CR16 0.000 -5.180 0.017 -2.725
NAB "H2'" H H 0.000 -4.099 0.021 -2.646
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
NAB OXT n/a C START
NAB C OXT C2 .
NAB O C . .
NAB C2 C C3 .
NAB C3 C2 C4 .
NAB H3 C3 . .
NAB C4 C3 C5 .
NAB H4 C4 . .
NAB C5 C4 C6 .
NAB H5 C5 . .
NAB C6 C5 C1 .
NAB H6 C6 . .
NAB C1 C6 N1 .
NAB N1 C1 "N1'" .
NAB "N1'" N1 "C1'" .
NAB "C1'" "N1'" C8A .
NAB C8A "C1'" C4A .
NAB "C8'" C8A "C7'" .
NAB "H8'" "C8'" . .
NAB "C7'" "C8'" "C6'" .
NAB "H7'" "C7'" . .
NAB "C6'" "C7'" "C5'" .
NAB "H6'" "C6'" . .
NAB "C5'" "C6'" "H5'" .
NAB "H5'" "C5'" . .
NAB C4A C8A "C4'" .
NAB "C4'" C4A "C3'" .
NAB "O4'" "C4'" "HO4'" .
NAB "HO4'" "O4'" . .
NAB "C3'" "C4'" "C2'" .
NAB "H3'" "C3'" . .
NAB "C2'" "C3'" "H2'" .
NAB "H2'" "C2'" . END
NAB C1 C2 . ADD
NAB "C1'" "C2'" . ADD
NAB C4A "C5'" . 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
NAB C1 C2 single 1.487 0.020
NAB C1 C6 double 1.390 0.020
NAB N1 C1 single 1.400 0.020
NAB C3 C2 double 1.390 0.020
NAB C2 C single 1.500 0.020
NAB C4 C3 single 1.390 0.020
NAB H3 C3 single 1.083 0.020
NAB C5 C4 double 1.390 0.020
NAB H4 C4 single 1.083 0.020
NAB C6 C5 single 1.390 0.020
NAB H5 C5 single 1.083 0.020
NAB H6 C6 single 1.083 0.020
NAB "C1'" "C2'" single 1.390 0.020
NAB C8A "C1'" double 1.490 0.020
NAB "C1'" "N1'" single 1.400 0.020
NAB "C2'" "C3'" double 1.390 0.020
NAB "H2'" "C2'" single 1.083 0.020
NAB "C3'" "C4'" single 1.390 0.020
NAB "H3'" "C3'" single 1.083 0.020
NAB "C4'" C4A double 1.490 0.020
NAB "O4'" "C4'" single 1.362 0.020
NAB C4A "C5'" single 1.390 0.020
NAB C4A C8A single 1.490 0.020
NAB "C5'" "C6'" double 1.390 0.020
NAB "H5'" "C5'" single 1.083 0.020
NAB "C6'" "C7'" single 1.390 0.020
NAB "H6'" "C6'" single 1.083 0.020
NAB "C7'" "C8'" double 1.390 0.020
NAB "H7'" "C7'" single 1.083 0.020
NAB "C8'" C8A single 1.390 0.020
NAB "H8'" "C8'" single 1.083 0.020
NAB O C deloc 1.250 0.020
NAB C OXT deloc 1.250 0.020
NAB "N1'" N1 double 1.240 0.020
NAB "HO4'" "O4'" single 0.967 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
NAB OXT C O 123.000 3.000
NAB OXT C C2 120.000 3.000
NAB O C C2 120.000 3.000
NAB C C2 C3 120.000 3.000
NAB C C2 C1 120.000 3.000
NAB C3 C2 C1 120.000 3.000
NAB C2 C3 H3 120.000 3.000
NAB C2 C3 C4 120.000 3.000
NAB H3 C3 C4 120.000 3.000
NAB C3 C4 H4 120.000 3.000
NAB C3 C4 C5 120.000 3.000
NAB H4 C4 C5 120.000 3.000
NAB C4 C5 H5 120.000 3.000
NAB C4 C5 C6 120.000 3.000
NAB H5 C5 C6 120.000 3.000
NAB C5 C6 H6 120.000 3.000
NAB C5 C6 C1 120.000 3.000
NAB H6 C6 C1 120.000 3.000
NAB C6 C1 N1 120.000 3.000
NAB C6 C1 C2 120.000 3.000
NAB N1 C1 C2 120.000 3.000
NAB C1 N1 "N1'" 120.000 3.000
NAB N1 "N1'" "C1'" 120.000 3.000
NAB "N1'" "C1'" C8A 120.000 3.000
NAB "N1'" "C1'" "C2'" 120.000 3.000
NAB C8A "C1'" "C2'" 120.000 3.000
NAB "C1'" C8A "C8'" 120.000 3.000
NAB "C1'" C8A C4A 120.000 3.000
NAB "C8'" C8A C4A 120.000 3.000
NAB C8A "C8'" "H8'" 120.000 3.000
NAB C8A "C8'" "C7'" 120.000 3.000
NAB "H8'" "C8'" "C7'" 120.000 3.000
NAB "C8'" "C7'" "H7'" 120.000 3.000
NAB "C8'" "C7'" "C6'" 120.000 3.000
NAB "H7'" "C7'" "C6'" 120.000 3.000
NAB "C7'" "C6'" "H6'" 120.000 3.000
NAB "C7'" "C6'" "C5'" 120.000 3.000
NAB "H6'" "C6'" "C5'" 120.000 3.000
NAB "C6'" "C5'" "H5'" 120.000 3.000
NAB "C6'" "C5'" C4A 120.000 3.000
NAB "H5'" "C5'" C4A 120.000 3.000
NAB C8A C4A "C4'" 120.000 3.000
NAB C8A C4A "C5'" 120.000 3.000
NAB "C4'" C4A "C5'" 120.000 3.000
NAB C4A "C4'" "O4'" 120.000 3.000
NAB C4A "C4'" "C3'" 120.000 3.000
NAB "O4'" "C4'" "C3'" 120.000 3.000
NAB "C4'" "O4'" "HO4'" 109.470 3.000
NAB "C4'" "C3'" "H3'" 120.000 3.000
NAB "C4'" "C3'" "C2'" 120.000 3.000
NAB "H3'" "C3'" "C2'" 120.000 3.000
NAB "C3'" "C2'" "H2'" 120.000 3.000
NAB "C3'" "C2'" "C1'" 120.000 3.000
NAB "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
NAB var_1 OXT C C2 C3 0.098 20.000 1
NAB CONST_1 C C2 C3 C4 180.000 0.000 0
NAB CONST_2 C2 C3 C4 C5 0.000 0.000 0
NAB CONST_3 C3 C4 C5 C6 0.000 0.000 0
NAB CONST_4 C4 C5 C6 C1 0.000 0.000 0
NAB CONST_5 C5 C6 C1 N1 180.000 0.000 0
NAB CONST_6 C6 C1 C2 C 180.000 0.000 0
NAB var_2 C6 C1 N1 "N1'" -0.116 20.000 1
NAB CONST_7 C1 N1 "N1'" "C1'" 179.999 0.000 0
NAB var_3 N1 "N1'" "C1'" C8A 179.794 20.000 1
NAB CONST_8 "N1'" "C1'" "C2'" "C3'" 180.000 0.000 0
NAB CONST_9 "N1'" "C1'" C8A C4A 180.000 0.000 0
NAB CONST_10 "C1'" C8A "C8'" "C7'" 180.000 0.000 0
NAB CONST_11 C8A "C8'" "C7'" "C6'" 0.000 0.000 0
NAB CONST_12 "C8'" "C7'" "C6'" "C5'" 0.000 0.000 0
NAB CONST_13 "C7'" "C6'" "C5'" C4A 0.000 0.000 0
NAB CONST_14 "C1'" C8A C4A "C4'" 0.000 0.000 0
NAB CONST_15 C8A C4A "C5'" "C6'" 0.000 0.000 0
NAB CONST_16 C8A C4A "C4'" "C3'" 0.000 0.000 0
NAB var_4 C4A "C4'" "O4'" "HO4'" -89.904 20.000 1
NAB CONST_17 C4A "C4'" "C3'" "C2'" 0.000 0.000 0
NAB CONST_18 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
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
NAB plan-1 C1 0.020
NAB plan-1 C2 0.020
NAB plan-1 C6 0.020
NAB plan-1 N1 0.020
NAB plan-1 C3 0.020
NAB plan-1 C4 0.020
NAB plan-1 C5 0.020
NAB plan-1 C 0.020
NAB plan-1 H3 0.020
NAB plan-1 H4 0.020
NAB plan-1 H5 0.020
NAB plan-1 H6 0.020
NAB plan-2 "C1'" 0.020
NAB plan-2 "C2'" 0.020
NAB plan-2 C8A 0.020
NAB plan-2 "N1'" 0.020
NAB plan-2 "C3'" 0.020
NAB plan-2 "C4'" 0.020
NAB plan-2 "H2'" 0.020
NAB plan-2 "H3'" 0.020
NAB plan-2 C4A 0.020
NAB plan-2 "O4'" 0.020
NAB plan-2 "C5'" 0.020
NAB plan-2 "C6'" 0.020
NAB plan-2 "C7'" 0.020
NAB plan-2 "C8'" 0.020
NAB plan-2 "H5'" 0.020
NAB plan-2 "H6'" 0.020
NAB plan-2 "H7'" 0.020
NAB plan-2 "H8'" 0.020
NAB plan-3 C 0.020
NAB plan-3 C2 0.020
NAB plan-3 O 0.020
NAB plan-3 OXT 0.020
NAB plan-4 N1 0.020
NAB plan-4 C1 0.020
NAB plan-4 "N1'" 0.020
NAB plan-4 "C1'" 0.020
# ------------------------------------------------------
|
