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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
ANL ANL 'ANILINE ' non-polymer 14 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ANL
#
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
ANL N N NH2 0.000 0.000 0.000 0.000
ANL HN1 H H 0.000 0.824 -0.005 -0.597
ANL HN2 H H 0.000 0.131 0.005 1.009
ANL C1 C CR6 0.000 -1.282 -0.001 -0.553
ANL C6 C CR16 0.000 -1.446 0.003 -1.933
ANL H6 H H 0.000 -0.579 0.010 -2.581
ANL C5 C CR16 0.000 -2.715 -0.001 -2.475
ANL H5 H H 0.000 -2.843 -0.005 -3.551
ANL C4 C CR16 0.000 -3.823 -0.001 -1.648
ANL H4 H H 0.000 -4.817 0.000 -2.077
ANL C3 C CR16 0.000 -3.664 0.000 -0.275
ANL H3 H H 0.000 -4.533 -0.001 0.370
ANL C2 C CR16 0.000 -2.398 0.000 0.275
ANL H2 H H 0.000 -2.275 0.001 1.351
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
ANL N n/a C1 START
ANL HN1 N . .
ANL HN2 N . .
ANL C1 N C6 .
ANL C6 C1 C5 .
ANL H6 C6 . .
ANL C5 C6 C4 .
ANL H5 C5 . .
ANL C4 C5 C3 .
ANL H4 C4 . .
ANL C3 C4 C2 .
ANL H3 C3 . .
ANL C2 C3 H2 .
ANL H2 C2 . END
ANL 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
ANL C1 C2 double 1.390 0.020
ANL C6 C1 single 1.390 0.020
ANL C1 N single 1.355 0.020
ANL C2 C3 single 1.390 0.020
ANL H2 C2 single 1.083 0.020
ANL C3 C4 double 1.390 0.020
ANL H3 C3 single 1.083 0.020
ANL C4 C5 single 1.390 0.020
ANL H4 C4 single 1.083 0.020
ANL C5 C6 double 1.390 0.020
ANL H5 C5 single 1.083 0.020
ANL H6 C6 single 1.083 0.020
ANL HN1 N single 1.010 0.020
ANL HN2 N 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
ANL HN1 N HN2 120.000 3.000
ANL HN1 N C1 120.000 3.000
ANL HN2 N C1 120.000 3.000
ANL N C1 C6 120.000 3.000
ANL N C1 C2 120.000 3.000
ANL C6 C1 C2 120.000 3.000
ANL C1 C6 H6 120.000 3.000
ANL C1 C6 C5 120.000 3.000
ANL H6 C6 C5 120.000 3.000
ANL C6 C5 H5 120.000 3.000
ANL C6 C5 C4 120.000 3.000
ANL H5 C5 C4 120.000 3.000
ANL C5 C4 H4 120.000 3.000
ANL C5 C4 C3 120.000 3.000
ANL H4 C4 C3 120.000 3.000
ANL C4 C3 H3 120.000 3.000
ANL C4 C3 C2 120.000 3.000
ANL H3 C3 C2 120.000 3.000
ANL C3 C2 H2 120.000 3.000
ANL C3 C2 C1 120.000 3.000
ANL H2 C2 C1 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
ANL CONST_1 HN2 N C1 C6 179.468 0.000 0
ANL CONST_2 N C1 C2 C3 180.000 0.000 0
ANL CONST_3 N C1 C6 C5 180.000 0.000 0
ANL CONST_4 C1 C6 C5 C4 0.000 0.000 0
ANL CONST_5 C6 C5 C4 C3 0.000 0.000 0
ANL CONST_6 C5 C4 C3 C2 0.000 0.000 0
ANL CONST_7 C4 C3 C2 C1 0.000 0.000 0
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
ANL plan-1 C1 0.020
ANL plan-1 C2 0.020
ANL plan-1 C6 0.020
ANL plan-1 N 0.020
ANL plan-1 C3 0.020
ANL plan-1 C4 0.020
ANL plan-1 C5 0.020
ANL plan-1 H2 0.020
ANL plan-1 H3 0.020
ANL plan-1 H4 0.020
ANL plan-1 H5 0.020
ANL plan-1 H6 0.020
ANL plan-1 HN1 0.020
ANL plan-1 HN2 0.020
ANL plan-2 N 0.020
ANL plan-2 C1 0.020
ANL plan-2 HN1 0.020
ANL plan-2 HN2 0.020
# ------------------------------------------------------
|
