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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
HAB HAB '. ' non-polymer 27 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HAB
#
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
HAB OXT O OC -0.500 0.000 0.000 0.000
HAB C C C 0.000 -1.202 -0.005 0.348
HAB O O OC -0.500 -2.104 -0.012 -0.519
HAB C2 C CR6 0.000 -1.555 -0.004 1.780
HAB C3 C CR16 0.000 -0.553 0.003 2.750
HAB H3 H H 0.000 0.488 0.007 2.453
HAB C4 C CR16 0.000 -0.889 0.005 4.088
HAB H4 H H 0.000 -0.108 0.006 4.839
HAB C5 C CR16 0.000 -2.219 0.004 4.479
HAB H5 H H 0.000 -2.469 0.006 5.533
HAB C6 C CR16 0.000 -3.225 0.001 3.536
HAB H6 H H 0.000 -4.262 0.000 3.850
HAB C1 C CR6 0.000 -2.908 0.000 2.177
HAB N1 N N 0.000 -3.900 -0.001 1.239
HAB "N1'" N N 0.000 -5.135 -0.001 1.609
HAB "C1'" C CR6 0.000 -6.126 -0.004 0.672
HAB "C6'" C CR16 0.000 -5.805 -0.005 -0.690
HAB "H6'" H H 0.000 -4.768 0.000 -1.002
HAB "C5'" C CR16 0.000 -6.808 -0.011 -1.632
HAB "H5'" H H 0.000 -6.561 -0.020 -2.686
HAB "C4'" C CR6 0.000 -8.140 -0.007 -1.231
HAB "O4'" O OH1 0.000 -9.126 -0.009 -2.163
HAB "HO4'" H H 0.000 -9.361 0.903 -2.385
HAB "C3'" C CR16 0.000 -8.464 -0.006 0.120
HAB "H3'" H H 0.000 -9.503 -0.007 0.427
HAB "C2'" C CR16 0.000 -7.467 -0.005 1.070
HAB "H2'" H H 0.000 -7.721 -0.003 2.123
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
HAB OXT n/a C START
HAB C OXT C2 .
HAB O C . .
HAB C2 C C3 .
HAB C3 C2 C4 .
HAB H3 C3 . .
HAB C4 C3 C5 .
HAB H4 C4 . .
HAB C5 C4 C6 .
HAB H5 C5 . .
HAB C6 C5 C1 .
HAB H6 C6 . .
HAB C1 C6 N1 .
HAB N1 C1 "N1'" .
HAB "N1'" N1 "C1'" .
HAB "C1'" "N1'" "C6'" .
HAB "C6'" "C1'" "C5'" .
HAB "H6'" "C6'" . .
HAB "C5'" "C6'" "C4'" .
HAB "H5'" "C5'" . .
HAB "C4'" "C5'" "C3'" .
HAB "O4'" "C4'" "HO4'" .
HAB "HO4'" "O4'" . .
HAB "C3'" "C4'" "C2'" .
HAB "H3'" "C3'" . .
HAB "C2'" "C3'" "H2'" .
HAB "H2'" "C2'" . END
HAB C1 C2 . ADD
HAB "C1'" "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
HAB C1 C2 single 1.487 0.020
HAB C1 C6 double 1.390 0.020
HAB N1 C1 single 1.400 0.020
HAB C3 C2 double 1.390 0.020
HAB C2 C single 1.500 0.020
HAB C4 C3 single 1.390 0.020
HAB H3 C3 single 1.083 0.020
HAB C5 C4 double 1.390 0.020
HAB H4 C4 single 1.083 0.020
HAB C6 C5 single 1.390 0.020
HAB H5 C5 single 1.083 0.020
HAB H6 C6 single 1.083 0.020
HAB "C1'" "C2'" single 1.390 0.020
HAB "C6'" "C1'" double 1.390 0.020
HAB "C1'" "N1'" single 1.400 0.020
HAB "C2'" "C3'" double 1.390 0.020
HAB "H2'" "C2'" single 1.083 0.020
HAB "C3'" "C4'" single 1.390 0.020
HAB "H3'" "C3'" single 1.083 0.020
HAB "C4'" "C5'" double 1.390 0.020
HAB "O4'" "C4'" single 1.362 0.020
HAB "C5'" "C6'" single 1.390 0.020
HAB "H5'" "C5'" single 1.083 0.020
HAB "H6'" "C6'" single 1.083 0.020
HAB O C deloc 1.250 0.020
HAB C OXT deloc 1.250 0.020
HAB "N1'" N1 double 1.240 0.020
HAB "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
HAB OXT C O 123.000 3.000
HAB OXT C C2 120.000 3.000
HAB O C C2 120.000 3.000
HAB C C2 C3 120.000 3.000
HAB C C2 C1 120.000 3.000
HAB C3 C2 C1 120.000 3.000
HAB C2 C3 H3 120.000 3.000
HAB C2 C3 C4 120.000 3.000
HAB H3 C3 C4 120.000 3.000
HAB C3 C4 H4 120.000 3.000
HAB C3 C4 C5 120.000 3.000
HAB H4 C4 C5 120.000 3.000
HAB C4 C5 H5 120.000 3.000
HAB C4 C5 C6 120.000 3.000
HAB H5 C5 C6 120.000 3.000
HAB C5 C6 H6 120.000 3.000
HAB C5 C6 C1 120.000 3.000
HAB H6 C6 C1 120.000 3.000
HAB C6 C1 N1 120.000 3.000
HAB C6 C1 C2 120.000 3.000
HAB N1 C1 C2 120.000 3.000
HAB C1 N1 "N1'" 120.000 3.000
HAB N1 "N1'" "C1'" 120.000 3.000
HAB "N1'" "C1'" "C6'" 120.000 3.000
HAB "N1'" "C1'" "C2'" 120.000 3.000
HAB "C6'" "C1'" "C2'" 120.000 3.000
HAB "C1'" "C6'" "H6'" 120.000 3.000
HAB "C1'" "C6'" "C5'" 120.000 3.000
HAB "H6'" "C6'" "C5'" 120.000 3.000
HAB "C6'" "C5'" "H5'" 120.000 3.000
HAB "C6'" "C5'" "C4'" 120.000 3.000
HAB "H5'" "C5'" "C4'" 120.000 3.000
HAB "C5'" "C4'" "O4'" 120.000 3.000
HAB "C5'" "C4'" "C3'" 120.000 3.000
HAB "O4'" "C4'" "C3'" 120.000 3.000
HAB "C4'" "O4'" "HO4'" 109.470 3.000
HAB "C4'" "C3'" "H3'" 120.000 3.000
HAB "C4'" "C3'" "C2'" 120.000 3.000
HAB "H3'" "C3'" "C2'" 120.000 3.000
HAB "C3'" "C2'" "H2'" 120.000 3.000
HAB "C3'" "C2'" "C1'" 120.000 3.000
HAB "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
HAB var_1 OXT C C2 C3 -0.008 20.000 1
HAB CONST_1 C C2 C3 C4 180.000 0.000 0
HAB CONST_2 C2 C3 C4 C5 0.000 0.000 0
HAB CONST_3 C3 C4 C5 C6 0.000 0.000 0
HAB CONST_4 C4 C5 C6 C1 0.000 0.000 0
HAB CONST_5 C5 C6 C1 N1 180.000 0.000 0
HAB CONST_6 C6 C1 C2 C 180.000 0.000 0
HAB var_2 C6 C1 N1 "N1'" -0.053 20.000 1
HAB CONST_7 C1 N1 "N1'" "C1'" -179.903 0.000 0
HAB var_3 N1 "N1'" "C1'" "C6'" -0.092 20.000 1
HAB CONST_8 "N1'" "C1'" "C2'" "C3'" 180.000 0.000 0
HAB CONST_9 "N1'" "C1'" "C6'" "C5'" 180.000 0.000 0
HAB CONST_10 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
HAB CONST_11 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
HAB var_4 "C5'" "C4'" "O4'" "HO4'" -90.255 20.000 1
HAB CONST_12 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
HAB CONST_13 "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
HAB plan-1 C1 0.020
HAB plan-1 C2 0.020
HAB plan-1 C6 0.020
HAB plan-1 N1 0.020
HAB plan-1 C3 0.020
HAB plan-1 C4 0.020
HAB plan-1 C5 0.020
HAB plan-1 C 0.020
HAB plan-1 H3 0.020
HAB plan-1 H4 0.020
HAB plan-1 H5 0.020
HAB plan-1 H6 0.020
HAB plan-2 "C1'" 0.020
HAB plan-2 "C2'" 0.020
HAB plan-2 "C6'" 0.020
HAB plan-2 "N1'" 0.020
HAB plan-2 "C3'" 0.020
HAB plan-2 "C4'" 0.020
HAB plan-2 "C5'" 0.020
HAB plan-2 "H2'" 0.020
HAB plan-2 "H3'" 0.020
HAB plan-2 "O4'" 0.020
HAB plan-2 "H5'" 0.020
HAB plan-2 "H6'" 0.020
HAB plan-3 C 0.020
HAB plan-3 C2 0.020
HAB plan-3 O 0.020
HAB plan-3 OXT 0.020
HAB plan-4 N1 0.020
HAB plan-4 C1 0.020
HAB plan-4 "N1'" 0.020
HAB plan-4 "C1'" 0.020
# ------------------------------------------------------
|
