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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
AML AML 'AMYLAMINE ' non-polymer 19 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AML
#
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
AML N1 N NH2 0.000 0.000 0.000 0.000
AML HN11 H H 0.000 0.558 -0.796 -0.287
AML HN12 H H 0.000 0.450 0.781 0.462
AML C5 C CH2 0.000 -1.447 0.021 -0.252
AML HC51 H H 0.000 -1.723 -0.848 -0.853
AML HC52 H H 0.000 -1.707 0.934 -0.793
AML C4 C CH2 0.000 -2.199 -0.017 1.079
AML HC41 H H 0.000 -1.921 0.853 1.678
AML HC42 H H 0.000 -1.935 -0.928 1.619
AML C3 C CH2 0.000 -3.705 0.004 0.816
AML HC31 H H 0.000 -3.981 -0.866 0.216
AML HC32 H H 0.000 -3.966 0.916 0.274
AML C2 C CH2 0.000 -4.456 -0.033 2.148
AML HC21 H H 0.000 -4.178 0.837 2.746
AML HC22 H H 0.000 -4.192 -0.944 2.688
AML C1 C CH3 0.000 -5.963 -0.012 1.885
AML HC13 H H 0.000 -6.221 0.872 1.360
AML HC12 H H 0.000 -6.235 -0.856 1.304
AML HC11 H H 0.000 -6.486 -0.038 2.807
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
AML N1 n/a C5 START
AML HN11 N1 . .
AML HN12 N1 . .
AML C5 N1 C4 .
AML HC51 C5 . .
AML HC52 C5 . .
AML C4 C5 C3 .
AML HC41 C4 . .
AML HC42 C4 . .
AML C3 C4 C2 .
AML HC31 C3 . .
AML HC32 C3 . .
AML C2 C3 C1 .
AML HC21 C2 . .
AML HC22 C2 . .
AML C1 C2 HC11 .
AML HC13 C1 . .
AML HC12 C1 . .
AML HC11 C1 . END
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
AML C1 C2 single 1.513 0.020
AML HC11 C1 single 1.059 0.020
AML HC12 C1 single 1.059 0.020
AML HC13 C1 single 1.059 0.020
AML C2 C3 single 1.524 0.020
AML HC21 C2 single 1.092 0.020
AML HC22 C2 single 1.092 0.020
AML C3 C4 single 1.524 0.020
AML HC31 C3 single 1.092 0.020
AML HC32 C3 single 1.092 0.020
AML C4 C5 single 1.524 0.020
AML HC41 C4 single 1.092 0.020
AML HC42 C4 single 1.092 0.020
AML C5 N1 single 1.450 0.020
AML HC51 C5 single 1.092 0.020
AML HC52 C5 single 1.092 0.020
AML HN11 N1 single 1.010 0.020
AML HN12 N1 single 1.010 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
AML HN11 N1 HN12 120.000 3.000
AML HN11 N1 C5 120.000 3.000
AML HN12 N1 C5 120.000 3.000
AML N1 C5 HC51 109.470 3.000
AML N1 C5 HC52 109.470 3.000
AML N1 C5 C4 109.470 3.000
AML HC51 C5 HC52 107.900 3.000
AML HC51 C5 C4 109.470 3.000
AML HC52 C5 C4 109.470 3.000
AML C5 C4 HC41 109.470 3.000
AML C5 C4 HC42 109.470 3.000
AML C5 C4 C3 111.000 3.000
AML HC41 C4 HC42 107.900 3.000
AML HC41 C4 C3 109.470 3.000
AML HC42 C4 C3 109.470 3.000
AML C4 C3 HC31 109.470 3.000
AML C4 C3 HC32 109.470 3.000
AML C4 C3 C2 111.000 3.000
AML HC31 C3 HC32 107.900 3.000
AML HC31 C3 C2 109.470 3.000
AML HC32 C3 C2 109.470 3.000
AML C3 C2 HC21 109.470 3.000
AML C3 C2 HC22 109.470 3.000
AML C3 C2 C1 111.000 3.000
AML HC21 C2 HC22 107.900 3.000
AML HC21 C2 C1 109.470 3.000
AML HC22 C2 C1 109.470 3.000
AML C2 C1 HC13 109.470 3.000
AML C2 C1 HC12 109.470 3.000
AML C2 C1 HC11 109.470 3.000
AML HC13 C1 HC12 109.470 3.000
AML HC13 C1 HC11 109.470 3.000
AML HC12 C1 HC11 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
AML var_1 HN12 N1 C5 C4 -66.191 20.000 1
AML var_2 N1 C5 C4 C3 -179.936 20.000 3
AML var_3 C5 C4 C3 C2 -179.959 20.000 3
AML var_4 C4 C3 C2 C1 -180.000 20.000 3
AML var_5 C3 C2 C1 HC11 179.994 20.000 3
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
AML plan-1 N1 0.020
AML plan-1 C5 0.000
AML plan-1 HN11 0.000
AML plan-1 HN12 0.000
# ------------------------------------------------------
|
