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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
0AI 0AI 'methyl 2-(acetylamino)-2-deoxy-alpha' non-polymer 31 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0AI
#
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
0AI O71 O OC -0.500 0.000 0.000 0.000
0AI C6 C C 0.000 -1.001 -0.427 0.617
0AI O6 O OC -0.500 -0.872 -0.890 1.773
0AI C5 C CH1 0.000 -2.362 -0.380 -0.029
0AI H5 H H 0.000 -2.326 -0.900 -0.996
0AI O5 O O2 0.000 -3.314 -1.021 0.821
0AI C4 C CH1 0.000 -2.773 1.078 -0.248
0AI H4 H H 0.000 -2.065 1.560 -0.937
0AI O4 O OH1 0.000 -2.767 1.768 1.004
0AI HC H H 0.000 -1.878 1.742 1.383
0AI C3 C CH1 0.000 -4.181 1.119 -0.849
0AI H3 H H 0.000 -4.175 0.633 -1.834
0AI O3 O OH1 0.000 -4.602 2.477 -0.988
0AI HB H H 0.000 -3.993 2.944 -1.576
0AI C2 C CH1 0.000 -5.144 0.376 0.083
0AI H2 H H 0.000 -5.189 0.892 1.052
0AI C1 C CH1 0.000 -4.641 -1.055 0.289
0AI H1 H H 0.000 -5.304 -1.579 0.991
0AI O1 O O2 0.000 -4.634 -1.742 -0.964
0AI CM C CH3 0.000 -4.398 -3.148 -0.855
0AI HMC3 H H 0.000 -3.455 -3.314 -0.402
0AI HMC2 H H 0.000 -5.156 -3.589 -0.261
0AI HMC1 H H 0.000 -4.407 -3.584 -1.820
0AI N2 N NH1 0.000 -6.479 0.344 -0.517
0AI HA H H 0.000 -6.584 0.421 -1.519
0AI C7 C C 0.000 -7.568 0.213 0.266
0AI O7 O O 0.000 -7.442 0.121 1.469
0AI C8 C CH3 0.000 -8.942 0.180 -0.352
0AI H8C3 H H 0.000 -9.647 0.582 0.329
0AI H8C2 H H 0.000 -8.945 0.756 -1.241
0AI H8C1 H H 0.000 -9.205 -0.821 -0.580
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
0AI O71 n/a C6 START
0AI C6 O71 C5 .
0AI O6 C6 . .
0AI C5 C6 C4 .
0AI H5 C5 . .
0AI O5 C5 . .
0AI C4 C5 C3 .
0AI H4 C4 . .
0AI O4 C4 HC .
0AI HC O4 . .
0AI C3 C4 C2 .
0AI H3 C3 . .
0AI O3 C3 HB .
0AI HB O3 . .
0AI C2 C3 N2 .
0AI H2 C2 . .
0AI C1 C2 O1 .
0AI H1 C1 . .
0AI O1 C1 CM .
0AI CM O1 HMC1 .
0AI HMC3 CM . .
0AI HMC2 CM . .
0AI HMC1 CM . .
0AI N2 C2 C7 .
0AI HA N2 . .
0AI C7 N2 C8 .
0AI O7 C7 . .
0AI C8 C7 H8C1 .
0AI H8C3 C8 . .
0AI H8C2 C8 . .
0AI H8C1 C8 . END
0AI O5 C1 . 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
0AI O6 C6 deloc 1.250 0.020
0AI C1 C2 single 1.524 0.020
0AI O1 C1 single 1.426 0.020
0AI O5 C1 single 1.426 0.020
0AI H1 C1 single 1.099 0.020
0AI C5 C6 single 1.500 0.020
0AI O5 C5 single 1.426 0.020
0AI H5 C5 single 1.099 0.020
0AI CM O1 single 1.426 0.020
0AI HMC1 CM single 1.059 0.020
0AI HMC2 CM single 1.059 0.020
0AI HMC3 CM single 1.059 0.020
0AI C2 C3 single 1.524 0.020
0AI N2 C2 single 1.450 0.020
0AI H2 C2 single 1.099 0.020
0AI HA N2 single 1.010 0.020
0AI C8 C7 single 1.500 0.020
0AI C7 N2 single 1.330 0.020
0AI O7 C7 double 1.220 0.020
0AI H8C1 C8 single 1.059 0.020
0AI H8C2 C8 single 1.059 0.020
0AI H8C3 C8 single 1.059 0.020
0AI C3 C4 single 1.524 0.020
0AI O3 C3 single 1.432 0.020
0AI H3 C3 single 1.099 0.020
0AI HB O3 single 0.967 0.020
0AI C4 C5 single 1.524 0.020
0AI O4 C4 single 1.432 0.020
0AI H4 C4 single 1.099 0.020
0AI HC O4 single 0.967 0.020
0AI C6 O71 deloc 1.250 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
0AI O71 C6 O6 123.000 3.000
0AI O71 C6 C5 118.500 3.000
0AI O6 C6 C5 118.500 3.000
0AI C6 C5 H5 108.810 3.000
0AI C6 C5 O5 109.470 3.000
0AI C6 C5 C4 109.470 3.000
0AI H5 C5 O5 109.470 3.000
0AI H5 C5 C4 108.340 3.000
0AI O5 C5 C4 109.470 3.000
0AI C5 O5 C1 111.800 3.000
0AI C5 C4 H4 108.340 3.000
0AI C5 C4 O4 109.470 3.000
0AI C5 C4 C3 111.000 3.000
0AI H4 C4 O4 109.470 3.000
0AI H4 C4 C3 108.340 3.000
0AI O4 C4 C3 109.470 3.000
0AI C4 O4 HC 109.470 3.000
0AI C4 C3 H3 108.340 3.000
0AI C4 C3 O3 109.470 3.000
0AI C4 C3 C2 111.000 3.000
0AI H3 C3 O3 109.470 3.000
0AI H3 C3 C2 108.340 3.000
0AI O3 C3 C2 109.470 3.000
0AI C3 O3 HB 109.470 3.000
0AI C3 C2 H2 108.340 3.000
0AI C3 C2 C1 111.000 3.000
0AI C3 C2 N2 110.000 3.000
0AI H2 C2 C1 108.340 3.000
0AI H2 C2 N2 108.550 3.000
0AI C1 C2 N2 110.000 3.000
0AI C2 C1 H1 108.340 3.000
0AI C2 C1 O1 109.470 3.000
0AI C2 C1 O5 109.470 3.000
0AI H1 C1 O1 109.470 3.000
0AI H1 C1 O5 109.470 3.000
0AI O1 C1 O5 109.470 3.000
0AI C1 O1 CM 111.800 3.000
0AI O1 CM HMC3 109.470 3.000
0AI O1 CM HMC2 109.470 3.000
0AI O1 CM HMC1 109.470 3.000
0AI HMC3 CM HMC2 109.470 3.000
0AI HMC3 CM HMC1 109.470 3.000
0AI HMC2 CM HMC1 109.470 3.000
0AI C2 N2 HA 118.500 3.000
0AI C2 N2 C7 121.500 3.000
0AI HA N2 C7 120.000 3.000
0AI N2 C7 O7 123.000 3.000
0AI N2 C7 C8 116.500 3.000
0AI O7 C7 C8 123.000 3.000
0AI C7 C8 H8C3 109.470 3.000
0AI C7 C8 H8C2 109.470 3.000
0AI C7 C8 H8C1 109.470 3.000
0AI H8C3 C8 H8C2 109.470 3.000
0AI H8C3 C8 H8C1 109.470 3.000
0AI H8C2 C8 H8C1 109.470 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
0AI var_1 O71 C6 C5 C4 -64.782 20.000 3
0AI var_2 C6 C5 O5 C1 180.000 20.000 1
0AI var_3 C5 O5 C1 C2 -60.000 20.000 1
0AI var_4 C6 C5 C4 C3 180.000 20.000 3
0AI var_5 C5 C4 O4 HC 60.299 20.000 1
0AI var_6 C5 C4 C3 C2 60.000 20.000 3
0AI var_7 C4 C3 O3 HB 60.444 20.000 1
0AI var_8 C4 C3 C2 N2 180.000 20.000 3
0AI var_9 C3 C2 C1 O1 -60.000 20.000 3
0AI var_10 C2 C1 O1 CM -169.991 20.000 1
0AI var_11 C1 O1 CM HMC1 -179.997 20.000 1
0AI var_12 C3 C2 N2 C7 -155.287 20.000 3
0AI CONST_1 C2 N2 C7 C8 180.000 0.000 0
0AI var_13 N2 C7 C8 H8C1 89.987 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
0AI chir_01 C1 O5 O1 C2 positiv
0AI chir_02 C5 C6 O5 C4 negativ
0AI chir_03 C2 C1 N2 C3 positiv
0AI chir_04 C3 C2 O3 C4 negativ
0AI chir_05 C4 C5 C3 O4 negativ
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
0AI plan-1 C6 0.020
0AI plan-1 O6 0.020
0AI plan-1 C5 0.020
0AI plan-1 O71 0.020
0AI plan-2 N2 0.020
0AI plan-2 C2 0.020
0AI plan-2 C7 0.020
0AI plan-2 HA 0.020
0AI plan-3 C7 0.020
0AI plan-3 N2 0.020
0AI plan-3 O7 0.020
0AI plan-3 C8 0.020
0AI plan-3 HA 0.020
# ------------------------------------------------------
|
