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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
AMV AMV '"METHYL 2-(ACETYLAMINO)-3-O-[(1R)-1-' non-polymer 41 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMV
#
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
AMV OXT O OC -0.500 0.000 0.000 0.000
AMV C10 C C 0.000 0.320 -0.172 -1.197
AMV O11 O OC -0.500 1.335 -0.815 -1.545
AMV C9 C CH1 0.000 -0.643 0.505 -2.151
AMV H9 H H 0.000 -1.656 0.109 -1.996
AMV C11 C CH3 0.000 -0.645 2.010 -1.956
AMV H113 H H 0.000 -0.353 2.482 -2.857
AMV H112 H H 0.000 -1.619 2.328 -1.689
AMV H111 H H 0.000 0.034 2.266 -1.186
AMV O3 O O2 0.000 -0.223 0.234 -3.479
AMV C3 C CH1 0.000 -1.336 0.176 -4.373
AMV H3 H H 0.000 -2.137 0.827 -3.997
AMV C2 C CH1 0.000 -1.850 -1.265 -4.450
AMV H2 H H 0.000 -0.992 -1.930 -4.621
AMV N2 N NH1 0.000 -2.475 -1.642 -3.202
AMV HA H H 0.000 -3.290 -1.128 -2.897
AMV C7 C C 0.000 -2.012 -2.671 -2.407
AMV O7 O O 0.000 -1.042 -3.387 -2.633
AMV C8 C CH3 0.000 -2.809 -2.883 -1.163
AMV H8C3 H H 0.000 -2.187 -2.740 -0.319
AMV H8C2 H H 0.000 -3.609 -2.191 -1.136
AMV H8C1 H H 0.000 -3.193 -3.870 -1.156
AMV C4 C CH1 0.000 -0.871 0.682 -5.739
AMV H4 H H 0.000 0.058 0.166 -6.019
AMV O4 O OH1 0.000 -0.622 2.084 -5.664
AMV HB H H 0.000 -0.788 2.486 -6.527
AMV C5 C CH1 0.000 -1.936 0.414 -6.805
AMV H5 H H 0.000 -2.844 0.984 -6.563
AMV C6 C CH2 0.000 -1.454 0.804 -8.198
AMV H6C1 H H 0.000 -0.559 0.232 -8.455
AMV H6C2 H H 0.000 -1.222 1.871 -8.225
AMV O6 O OH1 0.000 -2.482 0.519 -9.129
AMV H6 H H 0.000 -2.520 -0.434 -9.279
AMV O5 O O2 0.000 -2.249 -0.980 -6.833
AMV C1 C CH1 0.000 -2.833 -1.438 -5.614
AMV H1 H H 0.000 -3.751 -0.870 -5.408
AMV O1 O O2 0.000 -3.146 -2.825 -5.732
AMV C12 C CH3 0.000 -4.056 -3.061 -6.794
AMV H123 H H 0.000 -4.942 -2.506 -6.628
AMV H122 H H 0.000 -3.615 -2.758 -7.708
AMV H121 H H 0.000 -4.287 -4.093 -6.837
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
AMV OXT n/a C10 START
AMV C10 OXT C9 .
AMV O11 C10 . .
AMV C9 C10 O3 .
AMV H9 C9 . .
AMV C11 C9 H111 .
AMV H113 C11 . .
AMV H112 C11 . .
AMV H111 C11 . .
AMV O3 C9 C3 .
AMV C3 O3 C4 .
AMV H3 C3 . .
AMV C2 C3 N2 .
AMV H2 C2 . .
AMV N2 C2 C7 .
AMV HA N2 . .
AMV C7 N2 C8 .
AMV O7 C7 . .
AMV C8 C7 H8C1 .
AMV H8C3 C8 . .
AMV H8C2 C8 . .
AMV H8C1 C8 . .
AMV C4 C3 C5 .
AMV H4 C4 . .
AMV O4 C4 HB .
AMV HB O4 . .
AMV C5 C4 O5 .
AMV H5 C5 . .
AMV C6 C5 O6 .
AMV H6C1 C6 . .
AMV H6C2 C6 . .
AMV O6 C6 H6 .
AMV H6 O6 . .
AMV O5 C5 C1 .
AMV C1 O5 O1 .
AMV H1 C1 . .
AMV O1 C1 C12 .
AMV C12 O1 H121 .
AMV H123 C12 . .
AMV H122 C12 . .
AMV H121 C12 . END
AMV C1 C2 . 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
AMV C1 C2 single 1.524 0.020
AMV O1 C1 single 1.426 0.020
AMV C1 O5 single 1.426 0.020
AMV H1 C1 single 1.099 0.020
AMV C2 C3 single 1.524 0.020
AMV N2 C2 single 1.450 0.020
AMV H2 C2 single 1.099 0.020
AMV C4 C3 single 1.524 0.020
AMV C3 O3 single 1.426 0.020
AMV H3 C3 single 1.099 0.020
AMV C5 C4 single 1.524 0.020
AMV O4 C4 single 1.432 0.020
AMV H4 C4 single 1.099 0.020
AMV C6 C5 single 1.524 0.020
AMV O5 C5 single 1.426 0.020
AMV H5 C5 single 1.099 0.020
AMV O6 C6 single 1.432 0.020
AMV H6C1 C6 single 1.092 0.020
AMV H6C2 C6 single 1.092 0.020
AMV C8 C7 single 1.500 0.020
AMV O7 C7 double 1.220 0.020
AMV C7 N2 single 1.330 0.020
AMV H8C1 C8 single 1.059 0.020
AMV H8C2 C8 single 1.059 0.020
AMV H8C3 C8 single 1.059 0.020
AMV C9 C10 single 1.500 0.020
AMV C11 C9 single 1.524 0.020
AMV O3 C9 single 1.426 0.020
AMV H9 C9 single 1.099 0.020
AMV O11 C10 deloc 1.250 0.020
AMV C10 OXT deloc 1.250 0.020
AMV H111 C11 single 1.059 0.020
AMV H112 C11 single 1.059 0.020
AMV H113 C11 single 1.059 0.020
AMV C12 O1 single 1.426 0.020
AMV HB O4 single 0.967 0.020
AMV H6 O6 single 0.967 0.020
AMV HA N2 single 1.010 0.020
AMV H121 C12 single 1.059 0.020
AMV H122 C12 single 1.059 0.020
AMV H123 C12 single 1.059 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
AMV OXT C10 O11 123.000 3.000
AMV OXT C10 C9 118.500 3.000
AMV O11 C10 C9 118.500 3.000
AMV C10 C9 H9 108.810 3.000
AMV C10 C9 C11 109.470 3.000
AMV C10 C9 O3 109.470 3.000
AMV H9 C9 C11 108.340 3.000
AMV H9 C9 O3 109.470 3.000
AMV C11 C9 O3 109.470 3.000
AMV C9 C11 H113 109.470 3.000
AMV C9 C11 H112 109.470 3.000
AMV C9 C11 H111 109.470 3.000
AMV H113 C11 H112 109.470 3.000
AMV H113 C11 H111 109.470 3.000
AMV H112 C11 H111 109.470 3.000
AMV C9 O3 C3 111.800 3.000
AMV O3 C3 H3 109.470 3.000
AMV O3 C3 C2 109.470 3.000
AMV O3 C3 C4 109.470 3.000
AMV H3 C3 C2 108.340 3.000
AMV H3 C3 C4 108.340 3.000
AMV C2 C3 C4 111.000 3.000
AMV C3 C2 H2 108.340 3.000
AMV C3 C2 N2 110.000 3.000
AMV C3 C2 C1 111.000 3.000
AMV H2 C2 N2 108.550 3.000
AMV H2 C2 C1 108.340 3.000
AMV N2 C2 C1 110.000 3.000
AMV C2 N2 HA 118.500 3.000
AMV C2 N2 C7 121.500 3.000
AMV HA N2 C7 120.000 3.000
AMV N2 C7 O7 123.000 3.000
AMV N2 C7 C8 116.500 3.000
AMV O7 C7 C8 123.000 3.000
AMV C7 C8 H8C3 109.470 3.000
AMV C7 C8 H8C2 109.470 3.000
AMV C7 C8 H8C1 109.470 3.000
AMV H8C3 C8 H8C2 109.470 3.000
AMV H8C3 C8 H8C1 109.470 3.000
AMV H8C2 C8 H8C1 109.470 3.000
AMV C3 C4 H4 108.340 3.000
AMV C3 C4 O4 109.470 3.000
AMV C3 C4 C5 111.000 3.000
AMV H4 C4 O4 109.470 3.000
AMV H4 C4 C5 108.340 3.000
AMV O4 C4 C5 109.470 3.000
AMV C4 O4 HB 109.470 3.000
AMV C4 C5 H5 108.340 3.000
AMV C4 C5 C6 111.000 3.000
AMV C4 C5 O5 109.470 3.000
AMV H5 C5 C6 108.340 3.000
AMV H5 C5 O5 109.470 3.000
AMV C6 C5 O5 109.470 3.000
AMV C5 C6 H6C1 109.470 3.000
AMV C5 C6 H6C2 109.470 3.000
AMV C5 C6 O6 109.470 3.000
AMV H6C1 C6 H6C2 107.900 3.000
AMV H6C1 C6 O6 109.470 3.000
AMV H6C2 C6 O6 109.470 3.000
AMV C6 O6 H6 109.470 3.000
AMV C5 O5 C1 111.800 3.000
AMV O5 C1 H1 109.470 3.000
AMV O5 C1 O1 109.470 3.000
AMV O5 C1 C2 109.470 3.000
AMV H1 C1 O1 109.470 3.000
AMV H1 C1 C2 108.340 3.000
AMV O1 C1 C2 109.470 3.000
AMV C1 O1 C12 111.800 3.000
AMV O1 C12 H123 109.470 3.000
AMV O1 C12 H122 109.470 3.000
AMV O1 C12 H121 109.470 3.000
AMV H123 C12 H122 109.470 3.000
AMV H123 C12 H121 109.470 3.000
AMV 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
AMV var_1 OXT C10 C9 O3 -178.722 20.000 3
AMV var_2 C10 C9 C11 H111 -0.001 20.000 3
AMV var_3 C10 C9 O3 C3 148.772 20.000 1
AMV var_4 C9 O3 C3 C4 147.922 20.000 1
AMV var_5 O3 C3 C2 N2 60.000 20.000 3
AMV var_6 C3 C2 N2 C7 -118.080 20.000 3
AMV CONST_1 C2 N2 C7 C8 180.000 0.000 0
AMV var_7 N2 C7 C8 H8C1 120.810 20.000 1
AMV var_8 O3 C3 C4 C5 180.000 20.000 3
AMV var_9 C3 C4 O4 HB -150.337 20.000 1
AMV var_10 C3 C4 C5 O5 -60.000 20.000 3
AMV var_11 C4 C5 C6 O6 179.532 20.000 3
AMV var_12 C5 C6 O6 H6 -75.230 20.000 1
AMV var_13 C4 C5 O5 C1 60.000 20.000 1
AMV var_14 C5 O5 C1 O1 180.000 20.000 1
AMV var_15 O5 C1 C2 C3 60.000 20.000 3
AMV var_16 O5 C1 O1 C12 -59.574 20.000 1
AMV var_17 C1 O1 C12 H121 -178.464 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
AMV chir_01 C1 C2 O1 O5 positiv
AMV chir_02 C2 C1 C3 N2 negativ
AMV chir_03 C3 C2 C4 O3 positiv
AMV chir_04 C4 C3 C5 O4 negativ
AMV chir_05 C5 C4 C6 O5 negativ
AMV chir_06 C9 C10 C11 O3 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
AMV plan-1 C7 0.020
AMV plan-1 C8 0.020
AMV plan-1 O7 0.020
AMV plan-1 N2 0.020
AMV plan-1 HA 0.020
AMV plan-2 C10 0.020
AMV plan-2 C9 0.020
AMV plan-2 O11 0.020
AMV plan-2 OXT 0.020
AMV plan-3 N2 0.020
AMV plan-3 C2 0.020
AMV plan-3 C7 0.020
AMV plan-3 HA 0.020
# ------------------------------------------------------
|
