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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
ADR ADR '2,6-DIAMINO-2,3,6-TRIDEOXY-ALPHA-D-R' non-polymer 24 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADR
#
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
ADR O4 O OH1 0.000 0.000 0.000 0.000
ADR HO4 H H 0.000 0.413 -0.383 0.786
ADR C4 C CH1 0.000 -1.385 -0.349 -0.027
ADR H4 H H 0.000 -1.488 -1.443 -0.062
ADR C C CH1 0.000 -2.044 0.266 -1.263
ADR HC H H 0.000 -1.962 1.361 -1.214
ADR C5 C CH2 0.000 -1.338 -0.239 -2.523
ADR H51 H H 0.000 -1.419 -1.327 -2.571
ADR H52 H H 0.000 -0.285 0.046 -2.487
ADR N6 N NH2 0.000 -1.967 0.353 -3.709
ADR H62 H H 0.000 -2.747 0.992 -3.609
ADR H61 H H 0.000 -1.625 0.128 -4.635
ADR C3 C CH2 0.000 -2.076 0.191 1.228
ADR H31 H H 0.000 -1.888 1.262 1.323
ADR H32 H H 0.000 -1.695 -0.324 2.112
ADR C2 C CH1 0.000 -3.583 -0.055 1.102
ADR H2 H H 0.000 -3.781 -1.136 1.117
ADR N2 N NH2 0.000 -4.283 0.587 2.223
ADR H22 H H 0.000 -3.762 1.090 2.931
ADR H21 H H 0.000 -5.293 0.531 2.295
ADR C1 C CH2 0.000 -4.076 0.537 -0.219
ADR H12 H H 0.000 -3.859 1.606 -0.237
ADR H11 H H 0.000 -5.155 0.384 -0.301
ADR O O O2 0.000 -3.420 -0.103 -1.311
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
ADR O4 n/a C4 START
ADR HO4 O4 . .
ADR C4 O4 C3 .
ADR H4 C4 . .
ADR C C4 C5 .
ADR HC C . .
ADR C5 C N6 .
ADR H51 C5 . .
ADR H52 C5 . .
ADR N6 C5 H61 .
ADR H62 N6 . .
ADR H61 N6 . .
ADR C3 C4 C2 .
ADR H31 C3 . .
ADR H32 C3 . .
ADR C2 C3 C1 .
ADR H2 C2 . .
ADR N2 C2 H21 .
ADR H22 N2 . .
ADR H21 N2 . .
ADR C1 C2 O .
ADR H12 C1 . .
ADR H11 C1 . .
ADR O C1 . END
ADR C O . 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
ADR C O single 1.426 0.020
ADR C C4 single 1.524 0.020
ADR C5 C single 1.524 0.020
ADR HC C single 1.099 0.020
ADR O C1 single 1.426 0.020
ADR C1 C2 single 1.524 0.020
ADR H11 C1 single 1.092 0.020
ADR H12 C1 single 1.092 0.020
ADR N2 C2 single 1.450 0.020
ADR C2 C3 single 1.524 0.020
ADR H2 C2 single 1.099 0.020
ADR H21 N2 single 1.010 0.020
ADR H22 N2 single 1.010 0.020
ADR C3 C4 single 1.524 0.020
ADR H31 C3 single 1.092 0.020
ADR H32 C3 single 1.092 0.020
ADR C4 O4 single 1.432 0.020
ADR H4 C4 single 1.099 0.020
ADR HO4 O4 single 0.967 0.020
ADR N6 C5 single 1.450 0.020
ADR H51 C5 single 1.092 0.020
ADR H52 C5 single 1.092 0.020
ADR H61 N6 single 1.010 0.020
ADR H62 N6 single 1.010 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
ADR HO4 O4 C4 109.470 3.000
ADR O4 C4 H4 109.470 3.000
ADR O4 C4 C 109.470 3.000
ADR O4 C4 C3 109.470 3.000
ADR H4 C4 C 108.340 3.000
ADR H4 C4 C3 108.340 3.000
ADR C C4 C3 111.000 3.000
ADR C4 C HC 108.340 3.000
ADR C4 C C5 111.000 3.000
ADR C4 C O 109.470 3.000
ADR HC C C5 108.340 3.000
ADR HC C O 109.470 3.000
ADR C5 C O 109.470 3.000
ADR C C5 H51 109.470 3.000
ADR C C5 H52 109.470 3.000
ADR C C5 N6 109.470 3.000
ADR H51 C5 H52 107.900 3.000
ADR H51 C5 N6 109.470 3.000
ADR H52 C5 N6 109.470 3.000
ADR C5 N6 H62 120.000 3.000
ADR C5 N6 H61 120.000 3.000
ADR H62 N6 H61 120.000 3.000
ADR C4 C3 H31 109.470 3.000
ADR C4 C3 H32 109.470 3.000
ADR C4 C3 C2 111.000 3.000
ADR H31 C3 H32 107.900 3.000
ADR H31 C3 C2 109.470 3.000
ADR H32 C3 C2 109.470 3.000
ADR C3 C2 H2 108.340 3.000
ADR C3 C2 N2 109.470 3.000
ADR C3 C2 C1 109.470 3.000
ADR H2 C2 N2 109.470 3.000
ADR H2 C2 C1 108.340 3.000
ADR N2 C2 C1 109.470 3.000
ADR C2 N2 H22 120.000 3.000
ADR C2 N2 H21 120.000 3.000
ADR H22 N2 H21 120.000 3.000
ADR C2 C1 H12 109.470 3.000
ADR C2 C1 H11 109.470 3.000
ADR C2 C1 O 109.470 3.000
ADR H12 C1 H11 107.900 3.000
ADR H12 C1 O 109.470 3.000
ADR H11 C1 O 109.470 3.000
ADR C1 O C 111.800 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
ADR var_1 HO4 O4 C4 C3 59.904 20.000 1
ADR var_2 O4 C4 C C5 60.000 20.000 3
ADR var_3 C4 C O C1 60.000 20.000 1
ADR var_4 C4 C C5 N6 -179.844 20.000 3
ADR var_5 C C5 N6 H61 179.991 20.000 1
ADR var_6 O4 C4 C3 C2 180.000 20.000 3
ADR var_7 C4 C3 C2 C1 -60.000 20.000 3
ADR var_8 C3 C2 N2 H21 179.532 20.000 1
ADR var_9 C3 C2 C1 O 60.000 20.000 3
ADR var_10 C2 C1 O C -60.000 20.000 1
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
ADR chir_01 C O C4 C5 negativ
ADR chir_02 C2 C1 N2 C3 positiv
ADR chir_03 C4 C C3 O4 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
ADR plan-1 N2 0.020
ADR plan-1 C2 0.020
ADR plan-1 H21 0.020
ADR plan-1 H22 0.020
ADR plan-2 N6 0.020
ADR plan-2 C5 0.020
ADR plan-2 H61 0.020
ADR plan-2 H62 0.020
# ------------------------------------------------------
|
