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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
AXP AXP '"4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-B' non-polymer 41 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AXP
#
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
AXP O10 O O 0.000 0.000 0.000 0.000
AXP C10 C C 0.000 -0.463 0.614 -0.937
AXP C11 C CH3 0.000 0.454 1.217 -1.969
AXP H113 H H 0.000 0.236 0.806 -2.920
AXP H112 H H 0.000 0.313 2.267 -1.999
AXP H111 H H 0.000 1.461 1.004 -1.716
AXP N5 N NH1 0.000 -1.798 0.759 -1.054
AXP HN5 H H 0.000 -2.183 1.272 -1.834
AXP C5 C CH1 0.000 -2.689 0.173 -0.051
AXP H5 H H 0.000 -2.179 0.145 0.923
AXP C4 C CH1 0.000 -3.070 -1.250 -0.472
AXP H4 H H 0.000 -2.159 -1.832 -0.668
AXP O4 O OH1 0.000 -3.823 -1.873 0.570
AXP HO4 H H 0.000 -4.061 -2.770 0.302
AXP C3 C CH2 0.000 -3.915 -1.174 -1.747
AXP H32 H H 0.000 -4.290 -2.169 -1.999
AXP H31 H H 0.000 -3.305 -0.797 -2.570
AXP C6 C CH1 0.000 -3.959 1.018 0.061
AXP H6 H H 0.000 -3.695 2.035 0.385
AXP C7 C CH1 0.000 -4.901 0.385 1.086
AXP H7 H H 0.000 -5.061 -0.672 0.833
AXP O7 O OH1 0.000 -6.155 1.072 1.071
AXP HO7 H H 0.000 -6.006 2.016 1.217
AXP C8 C CH1 0.000 -4.280 0.488 2.480
AXP H8 H H 0.000 -4.013 1.533 2.686
AXP O8 O OH1 0.000 -3.107 -0.324 2.541
AXP HO8 H H 0.000 -3.359 -1.257 2.505
AXP C9 C CH2 0.000 -5.289 0.004 3.525
AXP H91 H H 0.000 -5.554 -1.035 3.319
AXP H92 H H 0.000 -6.186 0.624 3.477
AXP O9 O OH1 0.000 -4.710 0.101 4.828
AXP HO9 H H 0.000 -5.348 -0.204 5.487
AXP O6 O O2 0.000 -4.611 1.078 -1.208
AXP C2 C CH1 0.000 -5.094 -0.229 -1.509
AXP H2 H H 0.000 -5.695 -0.599 -0.667
AXP P1 P P 0.000 -6.129 -0.160 -3.008
AXP O1P O O 0.000 -6.638 -1.514 -3.319
AXP O3P O OH1 0.000 -7.370 0.834 -2.758
AXP HOP3 H H 0.000 -8.019 0.983 -3.460
AXP O2P O OH1 0.000 -5.250 0.378 -4.244
AXP HOP2 H H 0.000 -4.842 1.254 -4.202
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
AXP O10 n/a C10 START
AXP C10 O10 N5 .
AXP C11 C10 H111 .
AXP H113 C11 . .
AXP H112 C11 . .
AXP H111 C11 . .
AXP N5 C10 C5 .
AXP HN5 N5 . .
AXP C5 N5 C6 .
AXP H5 C5 . .
AXP C4 C5 C3 .
AXP H4 C4 . .
AXP O4 C4 HO4 .
AXP HO4 O4 . .
AXP C3 C4 H31 .
AXP H32 C3 . .
AXP H31 C3 . .
AXP C6 C5 O6 .
AXP H6 C6 . .
AXP C7 C6 C8 .
AXP H7 C7 . .
AXP O7 C7 HO7 .
AXP HO7 O7 . .
AXP C8 C7 C9 .
AXP H8 C8 . .
AXP O8 C8 HO8 .
AXP HO8 O8 . .
AXP C9 C8 O9 .
AXP H91 C9 . .
AXP H92 C9 . .
AXP O9 C9 HO9 .
AXP HO9 O9 . .
AXP O6 C6 C2 .
AXP C2 O6 P1 .
AXP H2 C2 . .
AXP P1 C2 O2P .
AXP O1P P1 . .
AXP O3P P1 HOP3 .
AXP HOP3 O3P . .
AXP O2P P1 HOP2 .
AXP HOP2 O2P . END
AXP C2 C3 . 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
AXP P1 C2 single 1.815 0.020
AXP O1P P1 double 1.480 0.020
AXP O2P P1 single 1.610 0.020
AXP O3P P1 single 1.610 0.020
AXP C2 C3 single 1.524 0.020
AXP C2 O6 single 1.426 0.020
AXP H2 C2 single 1.099 0.020
AXP C3 C4 single 1.524 0.020
AXP H31 C3 single 1.092 0.020
AXP H32 C3 single 1.092 0.020
AXP C4 C5 single 1.524 0.020
AXP O4 C4 single 1.432 0.020
AXP H4 C4 single 1.099 0.020
AXP C6 C5 single 1.524 0.020
AXP C5 N5 single 1.450 0.020
AXP H5 C5 single 1.099 0.020
AXP C7 C6 single 1.524 0.020
AXP O6 C6 single 1.426 0.020
AXP H6 C6 single 1.099 0.020
AXP C8 C7 single 1.524 0.020
AXP O7 C7 single 1.432 0.020
AXP H7 C7 single 1.099 0.020
AXP C9 C8 single 1.524 0.020
AXP O8 C8 single 1.432 0.020
AXP H8 C8 single 1.099 0.020
AXP O9 C9 single 1.432 0.020
AXP H91 C9 single 1.092 0.020
AXP H92 C9 single 1.092 0.020
AXP C11 C10 single 1.500 0.020
AXP N5 C10 single 1.330 0.020
AXP C10 O10 double 1.220 0.020
AXP H111 C11 single 1.059 0.020
AXP H112 C11 single 1.059 0.020
AXP H113 C11 single 1.059 0.020
AXP HN5 N5 single 1.010 0.020
AXP HOP2 O2P single 0.967 0.020
AXP HOP3 O3P single 0.967 0.020
AXP HO4 O4 single 0.967 0.020
AXP HO7 O7 single 0.967 0.020
AXP HO8 O8 single 0.967 0.020
AXP HO9 O9 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
AXP O10 C10 C11 123.000 3.000
AXP O10 C10 N5 123.000 3.000
AXP C11 C10 N5 116.500 3.000
AXP C10 C11 H113 109.470 3.000
AXP C10 C11 H112 109.470 3.000
AXP C10 C11 H111 109.470 3.000
AXP H113 C11 H112 109.470 3.000
AXP H113 C11 H111 109.470 3.000
AXP H112 C11 H111 109.470 3.000
AXP C10 N5 HN5 120.000 3.000
AXP C10 N5 C5 121.500 3.000
AXP HN5 N5 C5 118.500 3.000
AXP N5 C5 H5 108.550 3.000
AXP N5 C5 C4 110.000 3.000
AXP N5 C5 C6 110.000 3.000
AXP H5 C5 C4 108.340 3.000
AXP H5 C5 C6 108.340 3.000
AXP C4 C5 C6 111.000 3.000
AXP C5 C4 H4 108.340 3.000
AXP C5 C4 O4 109.470 3.000
AXP C5 C4 C3 111.000 3.000
AXP H4 C4 O4 109.470 3.000
AXP H4 C4 C3 108.340 3.000
AXP O4 C4 C3 109.470 3.000
AXP C4 O4 HO4 109.470 3.000
AXP C4 C3 H32 109.470 3.000
AXP C4 C3 H31 109.470 3.000
AXP C4 C3 C2 111.000 3.000
AXP H32 C3 H31 107.900 3.000
AXP H32 C3 C2 109.470 3.000
AXP H31 C3 C2 109.470 3.000
AXP C5 C6 H6 108.340 3.000
AXP C5 C6 C7 111.000 3.000
AXP C5 C6 O6 109.470 3.000
AXP H6 C6 C7 108.340 3.000
AXP H6 C6 O6 109.470 3.000
AXP C7 C6 O6 109.470 3.000
AXP C6 C7 H7 108.340 3.000
AXP C6 C7 O7 109.470 3.000
AXP C6 C7 C8 111.000 3.000
AXP H7 C7 O7 109.470 3.000
AXP H7 C7 C8 108.340 3.000
AXP O7 C7 C8 109.470 3.000
AXP C7 O7 HO7 109.470 3.000
AXP C7 C8 H8 108.340 3.000
AXP C7 C8 O8 109.470 3.000
AXP C7 C8 C9 111.000 3.000
AXP H8 C8 O8 109.470 3.000
AXP H8 C8 C9 108.340 3.000
AXP O8 C8 C9 109.470 3.000
AXP C8 O8 HO8 109.470 3.000
AXP C8 C9 H91 109.470 3.000
AXP C8 C9 H92 109.470 3.000
AXP C8 C9 O9 109.470 3.000
AXP H91 C9 H92 107.900 3.000
AXP H91 C9 O9 109.470 3.000
AXP H92 C9 O9 109.470 3.000
AXP C9 O9 HO9 109.470 3.000
AXP C6 O6 C2 111.800 3.000
AXP O6 C2 H2 109.470 3.000
AXP O6 C2 P1 109.500 3.000
AXP O6 C2 C3 109.470 3.000
AXP H2 C2 P1 109.500 3.000
AXP H2 C2 C3 108.340 3.000
AXP P1 C2 C3 109.500 3.000
AXP C2 P1 O1P 109.500 3.000
AXP C2 P1 O3P 109.500 3.000
AXP C2 P1 O2P 109.500 3.000
AXP O1P P1 O3P 109.500 3.000
AXP O1P P1 O2P 109.500 3.000
AXP O3P P1 O2P 109.500 3.000
AXP P1 O3P HOP3 120.000 3.000
AXP P1 O2P HOP2 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
AXP var_1 O10 C10 C11 H111 0.045 20.000 1
AXP CONST_1 O10 C10 N5 C5 0.000 0.000 0
AXP var_2 C10 N5 C5 C6 150.183 20.000 3
AXP var_3 N5 C5 C4 C3 -60.000 20.000 3
AXP var_4 C5 C4 O4 HO4 -179.945 20.000 1
AXP var_5 C5 C4 C3 C2 -60.000 20.000 3
AXP var_6 N5 C5 C6 O6 60.000 20.000 3
AXP var_7 C5 C6 C7 C8 67.261 20.000 3
AXP var_8 C6 C7 O7 HO7 -55.042 20.000 1
AXP var_9 C6 C7 C8 C9 173.440 20.000 3
AXP var_10 C7 C8 O8 HO8 -69.185 20.000 1
AXP var_11 C7 C8 C9 O9 -179.944 20.000 3
AXP var_12 C8 C9 O9 HO9 179.964 20.000 1
AXP var_13 C5 C6 O6 C2 60.000 20.000 1
AXP var_14 C6 O6 C2 P1 180.000 20.000 1
AXP var_15 O6 C2 C3 C4 60.000 20.000 3
AXP var_16 O6 C2 P1 O2P 60.347 20.000 1
AXP var_17 C2 P1 O3P HOP3 -179.999 20.000 1
AXP var_18 C2 P1 O2P HOP2 -60.017 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
AXP chir_01 C2 P1 C3 O6 negativ
AXP chir_02 C4 C3 C5 O4 negativ
AXP chir_03 C5 C4 C6 N5 positiv
AXP chir_04 C6 C5 C7 O6 positiv
AXP chir_05 C7 C6 C8 O7 negativ
AXP chir_06 C8 C7 C9 O8 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
AXP plan-1 C10 0.020
AXP plan-1 C11 0.020
AXP plan-1 N5 0.020
AXP plan-1 O10 0.020
AXP plan-1 HN5 0.020
AXP plan-2 N5 0.020
AXP plan-2 C5 0.020
AXP plan-2 C10 0.020
AXP plan-2 HN5 0.020
# ------------------------------------------------------
|
