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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
AMI AMI 'ALLOSAMIZOLINE ' non-polymer 31 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMI
#
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
AMI O6 O OH1 0.000 0.000 0.000 0.000
AMI HO6 H H 0.000 0.809 -0.470 -0.245
AMI C6 C CH2 0.000 -1.051 -0.943 0.213
AMI H61 H H 0.000 -0.768 -1.628 1.015
AMI H62 H H 0.000 -1.222 -1.510 -0.704
AMI C5 C CH1 0.000 -2.332 -0.202 0.602
AMI H5 H H 0.000 -2.616 0.496 -0.198
AMI C4 C CH1 0.000 -2.110 0.569 1.909
AMI H4 H H 0.000 -1.081 0.416 2.263
AMI O4 O OH1 0.000 -2.352 1.961 1.702
AMI HO4 H H 0.000 -2.221 2.438 2.533
AMI C3 C CH1 0.000 -3.104 0.012 2.938
AMI H3 H H 0.000 -3.559 0.836 3.507
AMI O3 O OH1 0.000 -2.441 -0.888 3.826
AMI HO3 H H 0.000 -1.766 -0.408 4.325
AMI C1 C CH1 0.000 -3.479 -1.223 0.842
AMI H1 H H 0.000 -3.141 -2.267 0.888
AMI O7 O O2 0.000 -4.523 -0.990 -0.132
AMI C7 C C 0.000 -5.293 0.013 0.332
AMI N7 N N 0.000 -6.139 0.741 -0.468
AMI C9 C CH3 0.000 -6.227 0.447 -1.900
AMI H93 H H 0.000 -5.276 0.578 -2.348
AMI H92 H H 0.000 -6.546 -0.554 -2.038
AMI H91 H H 0.000 -6.923 1.104 -2.355
AMI C8 C CH3 0.000 -6.951 1.815 0.109
AMI H83 H H 0.000 -7.589 1.416 0.855
AMI H82 H H 0.000 -6.317 2.546 0.543
AMI H81 H H 0.000 -7.537 2.265 -0.650
AMI N2 N N 0.000 -5.168 0.222 1.607
AMI C2 C CH1 0.000 -4.181 -0.733 2.138
AMI H2 H H 0.000 -4.644 -1.551 2.707
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
AMI O6 n/a C6 START
AMI HO6 O6 . .
AMI C6 O6 C5 .
AMI H61 C6 . .
AMI H62 C6 . .
AMI C5 C6 C1 .
AMI H5 C5 . .
AMI C4 C5 C3 .
AMI H4 C4 . .
AMI O4 C4 HO4 .
AMI HO4 O4 . .
AMI C3 C4 O3 .
AMI H3 C3 . .
AMI O3 C3 HO3 .
AMI HO3 O3 . .
AMI C1 C5 O7 .
AMI H1 C1 . .
AMI O7 C1 C7 .
AMI C7 O7 N2 .
AMI N7 C7 C8 .
AMI C9 N7 H91 .
AMI H93 C9 . .
AMI H92 C9 . .
AMI H91 C9 . .
AMI C8 N7 H81 .
AMI H83 C8 . .
AMI H82 C8 . .
AMI H81 C8 . .
AMI N2 C7 C2 .
AMI C2 N2 H2 .
AMI H2 C2 . END
AMI C1 C2 . ADD
AMI 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
AMI C1 C2 single 1.524 0.020
AMI C1 C5 single 1.524 0.020
AMI O7 C1 single 1.426 0.020
AMI H1 C1 single 1.099 0.020
AMI C2 C3 single 1.524 0.020
AMI C2 N2 single 1.455 0.020
AMI H2 C2 single 1.099 0.020
AMI C3 C4 single 1.524 0.020
AMI O3 C3 single 1.432 0.020
AMI H3 C3 single 1.099 0.020
AMI C4 C5 single 1.524 0.020
AMI O4 C4 single 1.432 0.020
AMI H4 C4 single 1.099 0.020
AMI C5 C6 single 1.524 0.020
AMI H5 C5 single 1.099 0.020
AMI C6 O6 single 1.432 0.020
AMI H61 C6 single 1.092 0.020
AMI H62 C6 single 1.092 0.020
AMI N2 C7 double 1.260 0.020
AMI N7 C7 single 1.330 0.020
AMI C7 O7 single 1.454 0.020
AMI C8 N7 single 1.455 0.020
AMI H81 C8 single 1.059 0.020
AMI H82 C8 single 1.059 0.020
AMI H83 C8 single 1.059 0.020
AMI C9 N7 single 1.455 0.020
AMI H91 C9 single 1.059 0.020
AMI H92 C9 single 1.059 0.020
AMI H93 C9 single 1.059 0.020
AMI HO3 O3 single 0.967 0.020
AMI HO4 O4 single 0.967 0.020
AMI HO6 O6 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
AMI HO6 O6 C6 109.470 3.000
AMI O6 C6 H61 109.470 3.000
AMI O6 C6 H62 109.470 3.000
AMI O6 C6 C5 109.470 3.000
AMI H61 C6 H62 107.900 3.000
AMI H61 C6 C5 109.470 3.000
AMI H62 C6 C5 109.470 3.000
AMI C6 C5 H5 108.340 3.000
AMI C6 C5 C4 111.000 3.000
AMI C6 C5 C1 111.000 3.000
AMI H5 C5 C4 108.340 3.000
AMI H5 C5 C1 108.340 3.000
AMI C4 C5 C1 111.000 3.000
AMI C5 C4 H4 108.340 3.000
AMI C5 C4 O4 109.470 3.000
AMI C5 C4 C3 111.000 3.000
AMI H4 C4 O4 109.470 3.000
AMI H4 C4 C3 108.340 3.000
AMI O4 C4 C3 109.470 3.000
AMI C4 O4 HO4 109.470 3.000
AMI C4 C3 H3 108.340 3.000
AMI C4 C3 O3 109.470 3.000
AMI C4 C3 C2 111.000 3.000
AMI H3 C3 O3 109.470 3.000
AMI H3 C3 C2 108.340 3.000
AMI O3 C3 C2 109.470 3.000
AMI C3 O3 HO3 109.470 3.000
AMI C5 C1 H1 108.340 3.000
AMI C5 C1 O7 109.470 3.000
AMI C5 C1 C2 111.000 3.000
AMI H1 C1 O7 109.470 3.000
AMI H1 C1 C2 108.340 3.000
AMI O7 C1 C2 109.470 3.000
AMI C1 O7 C7 111.800 3.000
AMI O7 C7 N7 120.000 3.000
AMI O7 C7 N2 120.000 3.000
AMI N7 C7 N2 120.000 3.000
AMI C7 N7 C9 127.000 3.000
AMI C7 N7 C8 127.000 3.000
AMI C9 N7 C8 120.000 3.000
AMI N7 C9 H93 109.470 3.000
AMI N7 C9 H92 109.470 3.000
AMI N7 C9 H91 109.470 3.000
AMI H93 C9 H92 109.470 3.000
AMI H93 C9 H91 109.470 3.000
AMI H92 C9 H91 109.470 3.000
AMI N7 C8 H83 109.470 3.000
AMI N7 C8 H82 109.470 3.000
AMI N7 C8 H81 109.470 3.000
AMI H83 C8 H82 109.470 3.000
AMI H83 C8 H81 109.470 3.000
AMI H82 C8 H81 109.470 3.000
AMI C7 N2 C2 121.000 3.000
AMI N2 C2 H2 109.470 3.000
AMI N2 C2 C1 105.000 3.000
AMI N2 C2 C3 105.000 3.000
AMI C1 C2 C3 111.000 3.000
AMI H2 C2 C1 108.340 3.000
AMI H2 C2 C3 108.340 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
AMI var_1 HO6 O6 C6 C5 179.988 20.000 1
AMI var_2 O6 C6 C5 C1 -179.749 20.000 3
AMI var_3 C6 C5 C4 C3 -120.000 20.000 3
AMI var_4 C5 C4 O4 HO4 179.270 20.000 1
AMI var_5 C5 C4 C3 O3 90.000 20.000 3
AMI var_6 C4 C3 O3 HO3 63.097 20.000 1
AMI var_7 C6 C5 C1 O7 -120.000 20.000 3
AMI var_8 C5 C1 C2 N2 90.000 20.000 3
AMI var_9 C5 C1 O7 C7 -90.000 20.000 1
AMI var_10 C1 O7 C7 N2 -30.000 20.000 1
AMI CONST_1 O7 C7 N7 C8 180.000 0.000 0
AMI var_11 C7 N7 C9 H91 -179.956 20.000 1
AMI var_12 C7 N7 C8 H81 179.921 20.000 1
AMI CONST_2 O7 C7 N2 C2 0.000 0.000 0
AMI var_13 C7 N2 C2 C1 30.000 20.000 3
AMI var_14 N2 C2 C3 C4 -90.000 20.000 3
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
AMI chir_01 C1 C2 C5 O7 positiv
AMI chir_02 C2 C1 C3 N2 negativ
AMI chir_03 C3 C2 C4 O3 positiv
AMI chir_04 C4 C3 C5 O4 negativ
AMI chir_05 C5 C1 C4 C6 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
AMI plan-1 C7 0.020
AMI plan-1 N2 0.020
AMI plan-1 N7 0.020
AMI plan-1 O7 0.020
AMI plan-2 N2 0.020
AMI plan-2 C2 0.020
AMI plan-2 C7 0.020
AMI plan-3 N7 0.020
AMI plan-3 C7 0.020
AMI plan-3 C8 0.020
AMI plan-3 C9 0.020
# ------------------------------------------------------
|
