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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
MHB MHB '. ' non-polymer 30 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHB
#
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
MHB OXT O OC -0.500 0.000 0.000 0.000
MHB C C C 0.000 -1.198 -0.005 0.361
MHB O O OC -0.500 -2.109 -0.005 -0.496
MHB C2 C CR6 0.000 -1.535 -0.009 1.797
MHB C3 C CR16 0.000 -0.523 -0.008 2.755
MHB H3 H H 0.000 0.515 -0.003 2.447
MHB C4 C CR16 0.000 -0.845 -0.012 4.097
MHB H4 H H 0.000 -0.056 -0.017 4.839
MHB C5 C CR16 0.000 -2.170 -0.011 4.503
MHB H5 H H 0.000 -2.409 -0.015 5.559
MHB C6 C CR16 0.000 -3.187 -0.005 3.570
MHB H6 H H 0.000 -4.220 -0.004 3.895
MHB C1 C CR6 0.000 -2.884 -0.002 2.208
MHB N1 N N 0.000 -3.886 0.003 1.281
MHB "N1'" N N 0.000 -5.117 0.004 1.663
MHB "C1'" C CR6 0.000 -6.118 0.009 0.737
MHB "C6'" C CR16 0.000 -5.811 0.014 -0.627
MHB "H6'" H H 0.000 -4.778 0.012 -0.950
MHB "C5'" C CR16 0.000 -6.825 0.020 -1.558
MHB "H5'" H H 0.000 -6.589 0.029 -2.615
MHB "C4'" C CR6 0.000 -8.152 0.015 -1.144
MHB "O4'" O OH1 0.000 -9.149 0.021 -2.065
MHB "HO4'" H H 0.000 -9.384 -0.889 -2.290
MHB "C3'" C CR6 0.000 -8.462 0.017 0.210
MHB CM3 C CH3 0.000 -9.903 0.018 0.653
MHB HM33 H H 0.000 -10.496 -0.477 -0.072
MHB HM32 H H 0.000 -9.989 -0.485 1.581
MHB HM31 H H 0.000 -10.239 1.017 0.760
MHB "C2'" C CR16 0.000 -7.455 0.011 1.150
MHB "H2'" H H 0.000 -7.698 0.008 2.205
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
MHB OXT n/a C START
MHB C OXT C2 .
MHB O C . .
MHB C2 C C3 .
MHB C3 C2 C4 .
MHB H3 C3 . .
MHB C4 C3 C5 .
MHB H4 C4 . .
MHB C5 C4 C6 .
MHB H5 C5 . .
MHB C6 C5 C1 .
MHB H6 C6 . .
MHB C1 C6 N1 .
MHB N1 C1 "N1'" .
MHB "N1'" N1 "C1'" .
MHB "C1'" "N1'" "C6'" .
MHB "C6'" "C1'" "C5'" .
MHB "H6'" "C6'" . .
MHB "C5'" "C6'" "C4'" .
MHB "H5'" "C5'" . .
MHB "C4'" "C5'" "C3'" .
MHB "O4'" "C4'" "HO4'" .
MHB "HO4'" "O4'" . .
MHB "C3'" "C4'" "C2'" .
MHB CM3 "C3'" HM31 .
MHB HM33 CM3 . .
MHB HM32 CM3 . .
MHB HM31 CM3 . .
MHB "C2'" "C3'" "H2'" .
MHB "H2'" "C2'" . END
MHB C1 C2 . ADD
MHB "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
MHB C1 C2 single 1.487 0.020
MHB C1 C6 double 1.390 0.020
MHB N1 C1 single 1.400 0.020
MHB C3 C2 double 1.390 0.020
MHB C2 C single 1.500 0.020
MHB C4 C3 single 1.390 0.020
MHB H3 C3 single 1.083 0.020
MHB C5 C4 double 1.390 0.020
MHB H4 C4 single 1.083 0.020
MHB C6 C5 single 1.390 0.020
MHB H5 C5 single 1.083 0.020
MHB H6 C6 single 1.083 0.020
MHB "C1'" "C2'" single 1.390 0.020
MHB "C6'" "C1'" double 1.390 0.020
MHB "C1'" "N1'" single 1.400 0.020
MHB "C2'" "C3'" double 1.390 0.020
MHB "H2'" "C2'" single 1.083 0.020
MHB "C3'" "C4'" single 1.487 0.020
MHB CM3 "C3'" single 1.506 0.020
MHB "C4'" "C5'" double 1.390 0.020
MHB "O4'" "C4'" single 1.362 0.020
MHB "C5'" "C6'" single 1.390 0.020
MHB "H5'" "C5'" single 1.083 0.020
MHB "H6'" "C6'" single 1.083 0.020
MHB O C deloc 1.250 0.020
MHB C OXT deloc 1.250 0.020
MHB HM31 CM3 single 1.059 0.020
MHB HM32 CM3 single 1.059 0.020
MHB HM33 CM3 single 1.059 0.020
MHB "N1'" N1 double 1.240 0.020
MHB "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
MHB OXT C O 123.000 3.000
MHB OXT C C2 120.000 3.000
MHB O C C2 120.000 3.000
MHB C C2 C3 120.000 3.000
MHB C C2 C1 120.000 3.000
MHB C3 C2 C1 120.000 3.000
MHB C2 C3 H3 120.000 3.000
MHB C2 C3 C4 120.000 3.000
MHB H3 C3 C4 120.000 3.000
MHB C3 C4 H4 120.000 3.000
MHB C3 C4 C5 120.000 3.000
MHB H4 C4 C5 120.000 3.000
MHB C4 C5 H5 120.000 3.000
MHB C4 C5 C6 120.000 3.000
MHB H5 C5 C6 120.000 3.000
MHB C5 C6 H6 120.000 3.000
MHB C5 C6 C1 120.000 3.000
MHB H6 C6 C1 120.000 3.000
MHB C6 C1 N1 120.000 3.000
MHB C6 C1 C2 120.000 3.000
MHB N1 C1 C2 120.000 3.000
MHB C1 N1 "N1'" 120.000 3.000
MHB N1 "N1'" "C1'" 120.000 3.000
MHB "N1'" "C1'" "C6'" 120.000 3.000
MHB "N1'" "C1'" "C2'" 120.000 3.000
MHB "C6'" "C1'" "C2'" 120.000 3.000
MHB "C1'" "C6'" "H6'" 120.000 3.000
MHB "C1'" "C6'" "C5'" 120.000 3.000
MHB "H6'" "C6'" "C5'" 120.000 3.000
MHB "C6'" "C5'" "H5'" 120.000 3.000
MHB "C6'" "C5'" "C4'" 120.000 3.000
MHB "H5'" "C5'" "C4'" 120.000 3.000
MHB "C5'" "C4'" "O4'" 120.000 3.000
MHB "C5'" "C4'" "C3'" 120.000 3.000
MHB "O4'" "C4'" "C3'" 120.000 3.000
MHB "C4'" "O4'" "HO4'" 109.470 3.000
MHB "C4'" "C3'" CM3 120.000 3.000
MHB "C4'" "C3'" "C2'" 120.000 3.000
MHB CM3 "C3'" "C2'" 120.000 3.000
MHB "C3'" CM3 HM33 109.470 3.000
MHB "C3'" CM3 HM32 109.470 3.000
MHB "C3'" CM3 HM31 109.470 3.000
MHB HM33 CM3 HM32 109.470 3.000
MHB HM33 CM3 HM31 109.470 3.000
MHB HM32 CM3 HM31 109.470 3.000
MHB "C3'" "C2'" "H2'" 120.000 3.000
MHB "C3'" "C2'" "C1'" 120.000 3.000
MHB "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
MHB var_1 OXT C C2 C3 0.024 20.000 1
MHB CONST_1 C C2 C3 C4 180.000 0.000 0
MHB CONST_2 C2 C3 C4 C5 0.000 0.000 0
MHB CONST_3 C3 C4 C5 C6 0.000 0.000 0
MHB CONST_4 C4 C5 C6 C1 0.000 0.000 0
MHB CONST_5 C5 C6 C1 N1 180.000 0.000 0
MHB CONST_6 C6 C1 C2 C 180.000 0.000 0
MHB var_2 C6 C1 N1 "N1'" -0.007 20.000 1
MHB CONST_7 C1 N1 "N1'" "C1'" 179.951 0.000 0
MHB var_3 N1 "N1'" "C1'" "C6'" 0.009 20.000 1
MHB CONST_8 "N1'" "C1'" "C2'" "C3'" 180.000 0.000 0
MHB CONST_9 "N1'" "C1'" "C6'" "C5'" 180.000 0.000 0
MHB CONST_10 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
MHB CONST_11 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
MHB var_4 "C5'" "C4'" "O4'" "HO4'" 90.068 20.000 1
MHB CONST_12 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
MHB var_5 "C4'" "C3'" CM3 HM31 -90.290 20.000 1
MHB 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
MHB plan-1 C1 0.020
MHB plan-1 C2 0.020
MHB plan-1 C6 0.020
MHB plan-1 N1 0.020
MHB plan-1 C3 0.020
MHB plan-1 C4 0.020
MHB plan-1 C5 0.020
MHB plan-1 C 0.020
MHB plan-1 H3 0.020
MHB plan-1 H4 0.020
MHB plan-1 H5 0.020
MHB plan-1 H6 0.020
MHB plan-2 "C1'" 0.020
MHB plan-2 "C2'" 0.020
MHB plan-2 "C6'" 0.020
MHB plan-2 "N1'" 0.020
MHB plan-2 "C3'" 0.020
MHB plan-2 "C4'" 0.020
MHB plan-2 "C5'" 0.020
MHB plan-2 "H2'" 0.020
MHB plan-2 CM3 0.020
MHB plan-2 "O4'" 0.020
MHB plan-2 "H5'" 0.020
MHB plan-2 "H6'" 0.020
MHB plan-3 C 0.020
MHB plan-3 C2 0.020
MHB plan-3 O 0.020
MHB plan-3 OXT 0.020
MHB plan-4 N1 0.020
MHB plan-4 C1 0.020
MHB plan-4 "N1'" 0.020
MHB plan-4 "C1'" 0.020
# ------------------------------------------------------
|
