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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
NAR NAR 'NARINGENIN ' non-polymer 32 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NAR
#
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
NAR O2 O O 0.000 0.000 0.000 0.000
NAR C7 C C 0.000 -1.145 -0.163 0.367
NAR C5 C CR6 0.000 -1.539 -0.078 1.781
NAR C4 C CR6 0.000 -0.558 0.056 2.777
NAR O5 O OH1 0.000 0.756 0.069 2.443
NAR H51 H H 0.000 1.035 0.979 2.274
NAR C3 C CR16 0.000 -0.939 0.172 4.100
NAR H31 H H 0.000 -0.189 0.279 4.874
NAR C2 C CR6 0.000 -2.288 0.151 4.435
NAR O4 O OH1 0.000 -2.658 0.279 5.733
NAR H41 H H 0.000 -2.785 1.214 5.940
NAR C8 C CH2 0.000 -2.275 -0.471 -0.603
NAR H81 H H 0.000 -2.469 -1.545 -0.655
NAR H82 H H 0.000 -2.050 -0.094 -1.603
NAR C9 C CH1 0.000 -3.515 0.249 -0.050
NAR H9 H H 0.000 -3.291 1.318 0.075
NAR O1 O O2 0.000 -3.874 -0.307 1.204
NAR C6 C CR6 0.000 -2.901 -0.123 2.120
NAR C1 C CR16 0.000 -3.259 0.003 3.456
NAR H11 H H 0.000 -4.305 -0.015 3.735
NAR C10 C CR6 0.000 -4.661 0.088 -1.015
NAR C15 C CR16 0.000 -4.849 1.017 -2.021
NAR H151 H H 0.000 -4.177 1.861 -2.112
NAR C14 C CR16 0.000 -5.896 0.868 -2.912
NAR H141 H H 0.000 -6.039 1.591 -3.705
NAR C13 C CR6 0.000 -6.762 -0.206 -2.789
NAR O3 O OH1 0.000 -7.796 -0.351 -3.659
NAR HO3 H H 0.000 -8.575 0.104 -3.312
NAR C12 C CR16 0.000 -6.570 -1.137 -1.777
NAR H121 H H 0.000 -7.244 -1.980 -1.681
NAR C11 C CR16 0.000 -5.519 -0.987 -0.894
NAR H111 H H 0.000 -5.368 -1.713 -0.105
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
NAR O2 n/a C7 START
NAR C7 O2 C8 .
NAR C5 C7 C4 .
NAR C4 C5 C3 .
NAR O5 C4 H51 .
NAR H51 O5 . .
NAR C3 C4 C2 .
NAR H31 C3 . .
NAR C2 C3 O4 .
NAR O4 C2 H41 .
NAR H41 O4 . .
NAR C8 C7 C9 .
NAR H81 C8 . .
NAR H82 C8 . .
NAR C9 C8 C10 .
NAR H9 C9 . .
NAR O1 C9 C6 .
NAR C6 O1 C1 .
NAR C1 C6 H11 .
NAR H11 C1 . .
NAR C10 C9 C15 .
NAR C15 C10 C14 .
NAR H151 C15 . .
NAR C14 C15 C13 .
NAR H141 C14 . .
NAR C13 C14 C12 .
NAR O3 C13 HO3 .
NAR HO3 O3 . .
NAR C12 C13 C11 .
NAR H121 C12 . .
NAR C11 C12 H111 .
NAR H111 C11 . END
NAR C1 C2 . ADD
NAR C5 C6 . ADD
NAR C10 C11 . 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
NAR C1 C2 double 1.390 0.020
NAR C1 C6 single 1.390 0.020
NAR H11 C1 single 1.083 0.020
NAR C2 C3 single 1.390 0.020
NAR O4 C2 single 1.362 0.020
NAR C3 C4 double 1.390 0.020
NAR H31 C3 single 1.083 0.020
NAR C4 C5 single 1.487 0.020
NAR O5 C4 single 1.362 0.020
NAR C5 C6 double 1.487 0.020
NAR C5 C7 single 1.500 0.020
NAR C6 O1 single 1.370 0.020
NAR C8 C7 single 1.510 0.020
NAR C7 O2 double 1.220 0.020
NAR C9 C8 single 1.524 0.020
NAR H81 C8 single 1.092 0.020
NAR H82 C8 single 1.092 0.020
NAR O1 C9 single 1.426 0.020
NAR C10 C9 single 1.480 0.020
NAR H9 C9 single 1.099 0.020
NAR C10 C11 single 1.390 0.020
NAR C15 C10 double 1.390 0.020
NAR C11 C12 double 1.390 0.020
NAR H111 C11 single 1.083 0.020
NAR C12 C13 single 1.390 0.020
NAR H121 C12 single 1.083 0.020
NAR C13 C14 double 1.390 0.020
NAR O3 C13 single 1.362 0.020
NAR C14 C15 single 1.390 0.020
NAR H141 C14 single 1.083 0.020
NAR H151 C15 single 1.083 0.020
NAR HO3 O3 single 0.967 0.020
NAR H41 O4 single 0.967 0.020
NAR H51 O5 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
NAR O2 C7 C5 120.500 3.000
NAR O2 C7 C8 120.500 3.000
NAR C5 C7 C8 120.000 3.000
NAR C7 C5 C4 120.000 3.000
NAR C7 C5 C6 120.000 3.000
NAR C4 C5 C6 120.000 3.000
NAR C5 C4 O5 120.000 3.000
NAR C5 C4 C3 120.000 3.000
NAR O5 C4 C3 120.000 3.000
NAR C4 O5 H51 109.470 3.000
NAR C4 C3 H31 120.000 3.000
NAR C4 C3 C2 120.000 3.000
NAR H31 C3 C2 120.000 3.000
NAR C3 C2 O4 120.000 3.000
NAR C3 C2 C1 120.000 3.000
NAR O4 C2 C1 120.000 3.000
NAR C2 O4 H41 109.470 3.000
NAR C7 C8 H81 109.470 3.000
NAR C7 C8 H82 109.470 3.000
NAR C7 C8 C9 109.470 3.000
NAR H81 C8 H82 107.900 3.000
NAR H81 C8 C9 109.470 3.000
NAR H82 C8 C9 109.470 3.000
NAR C8 C9 H9 108.340 3.000
NAR C8 C9 O1 109.470 3.000
NAR C8 C9 C10 109.470 3.000
NAR H9 C9 O1 109.470 3.000
NAR H9 C9 C10 109.470 3.000
NAR O1 C9 C10 109.470 3.000
NAR C9 O1 C6 120.000 3.000
NAR O1 C6 C1 120.000 3.000
NAR O1 C6 C5 120.000 3.000
NAR C1 C6 C5 120.000 3.000
NAR C6 C1 H11 120.000 3.000
NAR C6 C1 C2 120.000 3.000
NAR H11 C1 C2 120.000 3.000
NAR C9 C10 C15 120.000 3.000
NAR C9 C10 C11 120.000 3.000
NAR C15 C10 C11 120.000 3.000
NAR C10 C15 H151 120.000 3.000
NAR C10 C15 C14 120.000 3.000
NAR H151 C15 C14 120.000 3.000
NAR C15 C14 H141 120.000 3.000
NAR C15 C14 C13 120.000 3.000
NAR H141 C14 C13 120.000 3.000
NAR C14 C13 O3 120.000 3.000
NAR C14 C13 C12 120.000 3.000
NAR O3 C13 C12 120.000 3.000
NAR C13 O3 HO3 109.470 3.000
NAR C13 C12 H121 120.000 3.000
NAR C13 C12 C11 120.000 3.000
NAR H121 C12 C11 120.000 3.000
NAR C12 C11 H111 120.000 3.000
NAR C12 C11 C10 120.000 3.000
NAR H111 C11 C10 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
NAR var_1 O2 C7 C5 C4 0.000 20.000 1
NAR CONST_1 C7 C5 C6 O1 0.000 0.000 0
NAR CONST_2 C7 C5 C4 C3 180.000 0.000 0
NAR var_2 C5 C4 O5 H51 90.011 20.000 1
NAR CONST_3 C5 C4 C3 C2 0.000 0.000 0
NAR CONST_4 C4 C3 C2 O4 180.000 0.000 0
NAR var_3 C3 C2 O4 H41 90.041 20.000 1
NAR var_4 O2 C7 C8 C9 -150.000 20.000 3
NAR var_5 C7 C8 C9 C10 180.000 20.000 3
NAR var_6 C8 C9 O1 C6 60.000 20.000 1
NAR var_7 C9 O1 C6 C1 150.000 20.000 1
NAR CONST_5 O1 C6 C1 C2 180.000 0.000 0
NAR CONST_6 C6 C1 C2 C3 0.000 0.000 0
NAR var_8 C8 C9 C10 C15 -89.812 20.000 1
NAR CONST_7 C9 C10 C11 C12 180.000 0.000 0
NAR CONST_8 C9 C10 C15 C14 180.000 0.000 0
NAR CONST_9 C10 C15 C14 C13 0.000 0.000 0
NAR CONST_10 C15 C14 C13 C12 0.000 0.000 0
NAR var_9 C14 C13 O3 HO3 -90.290 20.000 1
NAR CONST_11 C14 C13 C12 C11 0.000 0.000 0
NAR CONST_12 C13 C12 C11 C10 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
NAR chir_01 C9 C8 O1 C10 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
NAR plan-1 C1 0.020
NAR plan-1 C2 0.020
NAR plan-1 C6 0.020
NAR plan-1 H11 0.020
NAR plan-1 C3 0.020
NAR plan-1 C4 0.020
NAR plan-1 C5 0.020
NAR plan-1 O4 0.020
NAR plan-1 H31 0.020
NAR plan-1 O5 0.020
NAR plan-1 C7 0.020
NAR plan-1 O1 0.020
NAR plan-2 C7 0.020
NAR plan-2 C5 0.020
NAR plan-2 C8 0.020
NAR plan-2 O2 0.020
NAR plan-3 C10 0.020
NAR plan-3 C9 0.020
NAR plan-3 C11 0.020
NAR plan-3 C15 0.020
NAR plan-3 C12 0.020
NAR plan-3 C13 0.020
NAR plan-3 C14 0.020
NAR plan-3 H111 0.020
NAR plan-3 H121 0.020
NAR plan-3 O3 0.020
NAR plan-3 H141 0.020
NAR plan-3 H151 0.020
# ------------------------------------------------------
|
