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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
ANA ANA '4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETY' non-polymer 47 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ANA
#
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
ANA OA4 O O -0.500 0.000 0.000 0.000
ANA CA4 C C 0.000 -0.517 0.827 -0.784
ANA CM4 C CH3 0.000 0.318 1.461 -1.865
ANA HM43 H H 0.000 -0.094 1.227 -2.813
ANA HM42 H H 0.000 0.327 2.512 -1.735
ANA HM41 H H 0.000 1.309 1.091 -1.811
ANA O4 O O2 -0.500 -1.726 1.126 -0.667
ANA C4 C CH1 0.000 -2.617 0.536 0.384
ANA H4 H H 0.000 -2.260 -0.476 0.621
ANA C3 C CH2 0.000 -2.549 1.392 1.653
ANA H32 H H 0.000 -2.827 2.421 1.418
ANA H31 H H 0.000 -1.534 1.373 2.056
ANA C5 C CH1 0.000 -4.078 0.448 -0.070
ANA H5 H H 0.000 -4.425 1.443 -0.385
ANA N5 N NH1 0.000 -4.186 -0.486 -1.193
ANA HN5 H H 0.000 -4.359 -1.466 -1.019
ANA C10 C C 0.000 -4.055 -0.039 -2.458
ANA O10 O O 0.000 -3.848 1.136 -2.667
ANA C11 C CH3 0.000 -4.166 -1.002 -3.612
ANA H113 H H 0.000 -3.418 -1.747 -3.526
ANA H112 H H 0.000 -5.122 -1.459 -3.601
ANA H111 H H 0.000 -4.038 -0.478 -4.524
ANA C6 C CH1 0.000 -4.933 -0.048 1.095
ANA H6 H H 0.000 -4.569 -1.031 1.424
ANA C7 C CH1 0.000 -6.390 -0.169 0.642
ANA H7 H H 0.000 -6.456 -0.884 -0.191
ANA O7 O OH1 0.000 -6.863 1.109 0.212
ANA HO7 H H 0.000 -6.805 1.736 0.945
ANA C8 C CH1 0.000 -7.248 -0.664 1.807
ANA H8 H H 0.000 -7.182 0.051 2.640
ANA O8 O OH1 0.000 -6.775 -1.942 2.237
ANA HO8 H H 0.000 -6.832 -2.570 1.504
ANA C9 C CH2 0.000 -8.704 -0.787 1.353
ANA H91 H H 0.000 -8.768 -1.497 0.525
ANA H92 H H 0.000 -9.065 0.189 1.022
ANA O9 O OH1 0.000 -9.506 -1.249 2.441
ANA HO9 H H 0.000 -10.426 -1.325 2.154
ANA O6 O O2 0.000 -4.853 0.874 2.180
ANA C2 C CT 0.000 -3.521 0.824 2.690
ANA C1 C C 0.000 -3.155 -0.604 2.991
ANA O1B O OC -0.500 -1.952 -0.948 3.027
ANA O1A O OC -0.500 -4.052 -1.449 3.205
ANA O2 O O2 0.000 -3.442 1.598 3.889
ANA C12 C CH3 0.000 -4.413 1.062 4.791
ANA H123 H H 0.000 -5.362 1.048 4.322
ANA H122 H H 0.000 -4.139 0.075 5.061
ANA H121 H H 0.000 -4.458 1.665 5.660
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
ANA OA4 n/a CA4 START
ANA CA4 OA4 O4 .
ANA CM4 CA4 HM41 .
ANA HM43 CM4 . .
ANA HM42 CM4 . .
ANA HM41 CM4 . .
ANA O4 CA4 C4 .
ANA C4 O4 C5 .
ANA H4 C4 . .
ANA C3 C4 H31 .
ANA H32 C3 . .
ANA H31 C3 . .
ANA C5 C4 C6 .
ANA H5 C5 . .
ANA N5 C5 C10 .
ANA HN5 N5 . .
ANA C10 N5 C11 .
ANA O10 C10 . .
ANA C11 C10 H111 .
ANA H113 C11 . .
ANA H112 C11 . .
ANA H111 C11 . .
ANA C6 C5 O6 .
ANA H6 C6 . .
ANA C7 C6 C8 .
ANA H7 C7 . .
ANA O7 C7 HO7 .
ANA HO7 O7 . .
ANA C8 C7 C9 .
ANA H8 C8 . .
ANA O8 C8 HO8 .
ANA HO8 O8 . .
ANA C9 C8 O9 .
ANA H91 C9 . .
ANA H92 C9 . .
ANA O9 C9 HO9 .
ANA HO9 O9 . .
ANA O6 C6 C2 .
ANA C2 O6 O2 .
ANA C1 C2 O1A .
ANA O1B C1 . .
ANA O1A C1 . .
ANA O2 C2 C12 .
ANA C12 O2 H121 .
ANA H123 C12 . .
ANA H122 C12 . .
ANA H121 C12 . END
ANA 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
ANA C1 C2 single 1.507 0.020
ANA O1A C1 deloc 1.250 0.020
ANA O1B C1 deloc 1.250 0.020
ANA C2 C3 single 1.524 0.020
ANA O2 C2 single 1.426 0.020
ANA C2 O6 single 1.426 0.020
ANA C3 C4 single 1.524 0.020
ANA H31 C3 single 1.092 0.020
ANA H32 C3 single 1.092 0.020
ANA C5 C4 single 1.524 0.020
ANA C4 O4 single 1.426 0.020
ANA H4 C4 single 1.099 0.020
ANA C6 C5 single 1.524 0.020
ANA N5 C5 single 1.450 0.020
ANA H5 C5 single 1.099 0.020
ANA C7 C6 single 1.524 0.020
ANA O6 C6 single 1.426 0.020
ANA H6 C6 single 1.099 0.020
ANA C8 C7 single 1.524 0.020
ANA O7 C7 single 1.432 0.020
ANA H7 C7 single 1.099 0.020
ANA C9 C8 single 1.524 0.020
ANA O8 C8 single 1.432 0.020
ANA H8 C8 single 1.099 0.020
ANA O9 C9 single 1.432 0.020
ANA H91 C9 single 1.092 0.020
ANA H92 C9 single 1.092 0.020
ANA C11 C10 single 1.500 0.020
ANA C10 N5 single 1.330 0.020
ANA O10 C10 double 1.220 0.020
ANA H111 C11 single 1.059 0.020
ANA H112 C11 single 1.059 0.020
ANA H113 C11 single 1.059 0.020
ANA C12 O2 single 1.426 0.020
ANA H121 C12 single 1.059 0.020
ANA H122 C12 single 1.059 0.020
ANA H123 C12 single 1.059 0.020
ANA CM4 CA4 single 1.500 0.020
ANA O4 CA4 deloc 1.454 0.020
ANA CA4 OA4 deloc 1.220 0.020
ANA HM41 CM4 single 1.059 0.020
ANA HM42 CM4 single 1.059 0.020
ANA HM43 CM4 single 1.059 0.020
ANA HN5 N5 single 1.010 0.020
ANA HO7 O7 single 0.967 0.020
ANA HO8 O8 single 0.967 0.020
ANA 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
ANA OA4 CA4 CM4 123.000 3.000
ANA OA4 CA4 O4 119.000 3.000
ANA CM4 CA4 O4 120.000 3.000
ANA CA4 CM4 HM43 109.470 3.000
ANA CA4 CM4 HM42 109.470 3.000
ANA CA4 CM4 HM41 109.470 3.000
ANA HM43 CM4 HM42 109.470 3.000
ANA HM43 CM4 HM41 109.470 3.000
ANA HM42 CM4 HM41 109.470 3.000
ANA CA4 O4 C4 111.800 3.000
ANA O4 C4 H4 109.470 3.000
ANA O4 C4 C3 109.470 3.000
ANA O4 C4 C5 109.470 3.000
ANA H4 C4 C3 108.340 3.000
ANA H4 C4 C5 108.340 3.000
ANA C3 C4 C5 111.000 3.000
ANA C4 C3 H32 109.470 3.000
ANA C4 C3 H31 109.470 3.000
ANA C4 C3 C2 111.000 3.000
ANA H32 C3 H31 107.900 3.000
ANA H32 C3 C2 109.470 3.000
ANA H31 C3 C2 109.470 3.000
ANA C4 C5 H5 108.340 3.000
ANA C4 C5 N5 110.000 3.000
ANA C4 C5 C6 111.000 3.000
ANA H5 C5 N5 108.550 3.000
ANA H5 C5 C6 108.340 3.000
ANA N5 C5 C6 110.000 3.000
ANA C5 N5 HN5 118.500 3.000
ANA C5 N5 C10 121.500 3.000
ANA HN5 N5 C10 120.000 3.000
ANA N5 C10 O10 123.000 3.000
ANA N5 C10 C11 116.500 3.000
ANA O10 C10 C11 123.000 3.000
ANA C10 C11 H113 109.470 3.000
ANA C10 C11 H112 109.470 3.000
ANA C10 C11 H111 109.470 3.000
ANA H113 C11 H112 109.470 3.000
ANA H113 C11 H111 109.470 3.000
ANA H112 C11 H111 109.470 3.000
ANA C5 C6 H6 108.340 3.000
ANA C5 C6 C7 111.000 3.000
ANA C5 C6 O6 109.470 3.000
ANA H6 C6 C7 108.340 3.000
ANA H6 C6 O6 109.470 3.000
ANA C7 C6 O6 109.470 3.000
ANA C6 C7 H7 108.340 3.000
ANA C6 C7 O7 109.470 3.000
ANA C6 C7 C8 111.000 3.000
ANA H7 C7 O7 109.470 3.000
ANA H7 C7 C8 108.340 3.000
ANA O7 C7 C8 109.470 3.000
ANA C7 O7 HO7 109.470 3.000
ANA C7 C8 H8 108.340 3.000
ANA C7 C8 O8 109.470 3.000
ANA C7 C8 C9 111.000 3.000
ANA H8 C8 O8 109.470 3.000
ANA H8 C8 C9 108.340 3.000
ANA O8 C8 C9 109.470 3.000
ANA C8 O8 HO8 109.470 3.000
ANA C8 C9 H91 109.470 3.000
ANA C8 C9 H92 109.470 3.000
ANA C8 C9 O9 109.470 3.000
ANA H91 C9 H92 107.900 3.000
ANA H91 C9 O9 109.470 3.000
ANA H92 C9 O9 109.470 3.000
ANA C9 O9 HO9 109.470 3.000
ANA C6 O6 C2 111.800 3.000
ANA O6 C2 C1 109.470 3.000
ANA O6 C2 O2 109.500 3.000
ANA O6 C2 C3 109.470 3.000
ANA C1 C2 O2 109.470 3.000
ANA C1 C2 C3 109.470 3.000
ANA O2 C2 C3 109.470 3.000
ANA C2 C1 O1B 118.500 3.000
ANA C2 C1 O1A 118.500 3.000
ANA O1B C1 O1A 123.000 3.000
ANA C2 O2 C12 120.000 3.000
ANA O2 C12 H123 109.470 3.000
ANA O2 C12 H122 109.470 3.000
ANA O2 C12 H121 109.470 3.000
ANA H123 C12 H122 109.470 3.000
ANA H123 C12 H121 109.470 3.000
ANA H122 C12 H121 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
ANA var_1 OA4 CA4 CM4 HM41 -0.019 20.000 1
ANA var_2 OA4 CA4 O4 C4 -0.044 20.000 1
ANA var_3 CA4 O4 C4 C5 -150.167 20.000 1
ANA var_4 O4 C4 C3 C2 180.000 20.000 3
ANA var_5 O4 C4 C5 C6 180.000 20.000 3
ANA var_6 C4 C5 N5 C10 -89.927 20.000 3
ANA CONST_1 C5 N5 C10 C11 180.000 0.000 0
ANA var_7 N5 C10 C11 H111 179.989 20.000 1
ANA var_8 C4 C5 C6 O6 60.000 20.000 3
ANA var_9 C5 C6 C7 C8 -179.930 20.000 3
ANA var_10 C6 C7 O7 HO7 -60.059 20.000 1
ANA var_11 C6 C7 C8 C9 -179.913 20.000 3
ANA var_12 C7 C8 O8 HO8 -59.966 20.000 1
ANA var_13 C7 C8 C9 O9 -179.994 20.000 3
ANA var_14 C8 C9 O9 HO9 179.911 20.000 1
ANA var_15 C5 C6 O6 C2 -60.000 20.000 1
ANA var_16 C6 O6 C2 O2 180.000 20.000 1
ANA var_17 O6 C2 C3 C4 -60.000 20.000 1
ANA var_18 O6 C2 C1 O1A -23.108 20.000 1
ANA var_19 O6 C2 O2 C12 57.033 20.000 1
ANA var_20 C2 O2 C12 H121 -174.424 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
ANA chir_01 C2 C1 C3 O2 positiv
ANA chir_02 C4 C3 C5 O4 negativ
ANA chir_03 C5 C4 C6 N5 positiv
ANA chir_04 C6 C5 C7 O6 positiv
ANA chir_05 C7 C6 C8 O7 negativ
ANA 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
ANA plan-1 C1 0.020
ANA plan-1 C2 0.020
ANA plan-1 O1A 0.020
ANA plan-1 O1B 0.020
ANA plan-2 C10 0.020
ANA plan-2 C11 0.020
ANA plan-2 N5 0.020
ANA plan-2 O10 0.020
ANA plan-2 HN5 0.020
ANA plan-3 CA4 0.020
ANA plan-3 CM4 0.020
ANA plan-3 O4 0.020
ANA plan-3 OA4 0.020
ANA plan-4 N5 0.020
ANA plan-4 C5 0.020
ANA plan-4 C10 0.020
ANA plan-4 HN5 0.020
# ------------------------------------------------------
|
