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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
DL6 DL6 '2-AZIDO-N-((2R,3R,4S,5S,6R)-3,4,5-TR' non-polymer 32 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DL6
#
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
DL6 O7 O O 0.000 0.000 0.000 0.000
DL6 C7 C C 0.000 -0.335 -0.580 1.012
DL6 C8 C CH2 0.000 0.703 -0.990 2.024
DL6 H81 H H 0.000 0.681 -2.075 2.148
DL6 H82 H H 0.000 0.486 -0.511 2.981
DL6 N2 N N 0.000 2.028 -0.577 1.559
DL6 N3 N N 1.000 2.646 0.133 2.175
DL6 N4 N NS -1.000 3.262 0.842 2.792
DL6 N1 N NH1 0.000 -1.635 -0.857 1.229
DL6 HN1 H H 0.000 -1.915 -1.341 2.071
DL6 C1 C CH1 0.000 -2.645 -0.459 0.244
DL6 H1 H H 0.000 -2.174 -0.371 -0.745
DL6 C2 C CH1 0.000 -3.748 -1.519 0.190
DL6 H2 H H 0.000 -4.235 -1.592 1.172
DL6 O2 O OH1 0.000 -3.180 -2.783 -0.157
DL6 HO2 H H 0.000 -2.524 -3.035 0.507
DL6 C3 C CH1 0.000 -4.781 -1.111 -0.866
DL6 H3 H H 0.000 -4.321 -1.139 -1.863
DL6 O3 O OH1 0.000 -5.890 -2.011 -0.824
DL6 HO3 H H 0.000 -5.583 -2.909 -1.006
DL6 C4 C CH1 0.000 -5.258 0.313 -0.559
DL6 H4 H H 0.000 -5.810 0.319 0.391
DL6 O4 O OH1 0.000 -6.111 0.769 -1.611
DL6 HO4 H H 0.000 -6.875 0.182 -1.683
DL6 O5 O O2 0.000 -3.201 0.799 0.619
DL6 C5 C CH1 0.000 -4.041 1.234 -0.450
DL6 H5 H H 0.000 -3.477 1.207 -1.392
DL6 C6 C CH2 0.000 -4.509 2.666 -0.179
DL6 H61 H H 0.000 -4.993 2.711 0.799
DL6 H62 H H 0.000 -5.221 2.967 -0.950
DL6 O6 O OH1 0.000 -3.384 3.546 -0.196
DL6 HO6 H H 0.000 -3.680 4.450 -0.024
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
DL6 O7 n/a C7 START
DL6 C7 O7 N1 .
DL6 C8 C7 N2 .
DL6 H81 C8 . .
DL6 H82 C8 . .
DL6 N2 C8 N3 .
DL6 N3 N2 N4 .
DL6 N4 N3 . .
DL6 N1 C7 C1 .
DL6 HN1 N1 . .
DL6 C1 N1 O5 .
DL6 H1 C1 . .
DL6 C2 C1 C3 .
DL6 H2 C2 . .
DL6 O2 C2 HO2 .
DL6 HO2 O2 . .
DL6 C3 C2 C4 .
DL6 H3 C3 . .
DL6 O3 C3 HO3 .
DL6 HO3 O3 . .
DL6 C4 C3 O4 .
DL6 H4 C4 . .
DL6 O4 C4 HO4 .
DL6 HO4 O4 . .
DL6 O5 C1 C5 .
DL6 C5 O5 C6 .
DL6 H5 C5 . .
DL6 C6 C5 O6 .
DL6 H61 C6 . .
DL6 H62 C6 . .
DL6 O6 C6 HO6 .
DL6 HO6 O6 . END
DL6 C5 C4 . 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
DL6 O6 C6 single 1.432 0.020
DL6 HO6 O6 single 0.967 0.020
DL6 C6 C5 single 1.524 0.020
DL6 H61 C6 single 1.092 0.020
DL6 H62 C6 single 1.092 0.020
DL6 C5 C4 single 1.524 0.020
DL6 C5 O5 single 1.426 0.020
DL6 H5 C5 single 1.099 0.020
DL6 O4 C4 single 1.432 0.020
DL6 C4 C3 single 1.524 0.020
DL6 H4 C4 single 1.099 0.020
DL6 HO4 O4 single 0.967 0.020
DL6 O3 C3 single 1.432 0.020
DL6 C3 C2 single 1.524 0.020
DL6 H3 C3 single 1.099 0.020
DL6 HO3 O3 single 0.967 0.020
DL6 O2 C2 single 1.432 0.020
DL6 C2 C1 single 1.524 0.020
DL6 H2 C2 single 1.099 0.020
DL6 HO2 O2 single 0.967 0.020
DL6 C1 N1 single 1.450 0.020
DL6 O5 C1 single 1.426 0.020
DL6 H1 C1 single 1.099 0.020
DL6 N1 C7 single 1.330 0.020
DL6 HN1 N1 single 1.010 0.020
DL6 C8 C7 single 1.510 0.020
DL6 C7 O7 double 1.220 0.020
DL6 N2 C8 single 1.455 0.020
DL6 H81 C8 single 1.092 0.020
DL6 H82 C8 single 1.092 0.020
DL6 N3 N2 double 1.240 0.020
DL6 N4 N3 double 1.295 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
DL6 O7 C7 C8 120.500 3.000
DL6 O7 C7 N1 123.000 3.000
DL6 C8 C7 N1 116.500 3.000
DL6 C7 C8 H81 109.470 3.000
DL6 C7 C8 H82 109.470 3.000
DL6 C7 C8 N2 109.500 3.000
DL6 H81 C8 H82 107.900 3.000
DL6 H81 C8 N2 109.470 3.000
DL6 H82 C8 N2 109.470 3.000
DL6 C8 N2 N3 120.000 3.000
DL6 N2 N3 N4 120.000 3.000
DL6 C7 N1 HN1 120.000 3.000
DL6 C7 N1 C1 121.500 3.000
DL6 HN1 N1 C1 118.500 3.000
DL6 N1 C1 H1 108.550 3.000
DL6 N1 C1 C2 110.000 3.000
DL6 N1 C1 O5 109.500 3.000
DL6 H1 C1 C2 108.340 3.000
DL6 H1 C1 O5 109.470 3.000
DL6 C2 C1 O5 109.470 3.000
DL6 C1 C2 H2 108.340 3.000
DL6 C1 C2 O2 109.470 3.000
DL6 C1 C2 C3 111.000 3.000
DL6 H2 C2 O2 109.470 3.000
DL6 H2 C2 C3 108.340 3.000
DL6 O2 C2 C3 109.470 3.000
DL6 C2 O2 HO2 109.470 3.000
DL6 C2 C3 H3 108.340 3.000
DL6 C2 C3 O3 109.470 3.000
DL6 C2 C3 C4 111.000 3.000
DL6 H3 C3 O3 109.470 3.000
DL6 H3 C3 C4 108.340 3.000
DL6 O3 C3 C4 109.470 3.000
DL6 C3 O3 HO3 109.470 3.000
DL6 C3 C4 H4 108.340 3.000
DL6 C3 C4 O4 109.470 3.000
DL6 C3 C4 C5 111.000 3.000
DL6 H4 C4 O4 109.470 3.000
DL6 H4 C4 C5 108.340 3.000
DL6 O4 C4 C5 109.470 3.000
DL6 C4 O4 HO4 109.470 3.000
DL6 C1 O5 C5 111.800 3.000
DL6 O5 C5 H5 109.470 3.000
DL6 O5 C5 C6 109.470 3.000
DL6 O5 C5 C4 109.470 3.000
DL6 H5 C5 C6 108.340 3.000
DL6 H5 C5 C4 108.340 3.000
DL6 C6 C5 C4 111.000 3.000
DL6 C5 C6 H61 109.470 3.000
DL6 C5 C6 H62 109.470 3.000
DL6 C5 C6 O6 109.470 3.000
DL6 H61 C6 H62 107.900 3.000
DL6 H61 C6 O6 109.470 3.000
DL6 H62 C6 O6 109.470 3.000
DL6 C6 O6 HO6 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
DL6 var_1 O7 C7 C8 N2 0.055 20.000 3
DL6 var_2 C7 C8 N2 N3 119.967 20.000 1
DL6 CONST_1 C8 N2 N3 N4 19.919 0.000 0
DL6 CONST_2 O7 C7 N1 C1 0.000 0.000 0
DL6 var_3 C7 N1 C1 O5 -94.971 20.000 3
DL6 var_4 N1 C1 C2 C3 180.000 20.000 3
DL6 var_5 C1 C2 O2 HO2 59.944 20.000 1
DL6 var_6 C1 C2 C3 C4 -60.000 20.000 3
DL6 var_7 C2 C3 O3 HO3 -60.006 20.000 1
DL6 var_8 C2 C3 C4 O4 180.000 20.000 3
DL6 var_9 C3 C4 O4 HO4 59.928 20.000 1
DL6 var_10 N1 C1 O5 C5 180.000 20.000 1
DL6 var_11 C1 O5 C5 C6 180.000 20.000 1
DL6 var_12 O5 C5 C4 C3 -60.000 20.000 3
DL6 var_13 O5 C5 C6 O6 64.857 20.000 3
DL6 var_14 C5 C6 O6 HO6 -179.963 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
DL6 chir_01 C5 C6 C4 O5 positiv
DL6 chir_02 C4 C5 O4 C3 negativ
DL6 chir_03 C3 C4 O3 C2 positiv
DL6 chir_04 C2 C3 O2 C1 negativ
DL6 chir_05 C1 C2 N1 O5 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
DL6 plan-1 N1 0.020
DL6 plan-1 C1 0.020
DL6 plan-1 C7 0.020
DL6 plan-1 HN1 0.020
DL6 plan-2 C7 0.020
DL6 plan-2 N1 0.020
DL6 plan-2 C8 0.020
DL6 plan-2 O7 0.020
DL6 plan-2 HN1 0.020
DL6 plan-3 N2 0.020
DL6 plan-3 C8 0.020
DL6 plan-3 N3 0.020
DL6 plan-3 N4 0.020
# ------------------------------------------------------
|
