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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
NYL NYL 'N-ALLYL-ANILINE ' non-polymer 21 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NYL
#
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
NYL C16 C C2 0.000 0.000 0.000 0.000
NYL H161 H H 0.000 0.818 0.173 0.675
NYL H162 H H 0.000 0.040 -0.808 -0.708
NYL C15 C C1 0.000 -1.052 0.778 0.040
NYL H15 H H 0.000 -1.098 1.586 0.751
NYL C13 C CH2 0.000 -2.201 0.544 -0.908
NYL H131 H H 0.000 -1.973 -0.310 -1.549
NYL H132 H H 0.000 -2.347 1.432 -1.526
NYL N4 N NH1 0.000 -3.419 0.273 -0.144
NYL HN4 H H 0.000 -3.390 0.265 0.866
NYL C1 C CR6 0.000 -4.620 0.025 -0.810
NYL C3 C CR16 0.000 -4.663 0.039 -2.197
NYL HC3 H H 0.000 -3.765 0.247 -2.765
NYL C6 C CR16 0.000 -5.852 -0.211 -2.852
NYL HC6 H H 0.000 -5.884 -0.208 -3.935
NYL C7 C CR16 0.000 -7.002 -0.467 -2.128
NYL HC7 H H 0.000 -7.934 -0.659 -2.645
NYL C5 C CR16 0.000 -6.965 -0.477 -0.747
NYL HC5 H H 0.000 -7.867 -0.678 -0.183
NYL C2 C CR16 0.000 -5.777 -0.232 -0.085
NYL HC2 H H 0.000 -5.748 -0.239 0.997
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
NYL C16 n/a C15 START
NYL H161 C16 . .
NYL H162 C16 . .
NYL C15 C16 C13 .
NYL H15 C15 . .
NYL C13 C15 N4 .
NYL H131 C13 . .
NYL H132 C13 . .
NYL N4 C13 C1 .
NYL HN4 N4 . .
NYL C1 N4 C3 .
NYL C3 C1 C6 .
NYL HC3 C3 . .
NYL C6 C3 C7 .
NYL HC6 C6 . .
NYL C7 C6 C5 .
NYL HC7 C7 . .
NYL C5 C7 C2 .
NYL HC5 C5 . .
NYL C2 C5 HC2 .
NYL HC2 C2 . END
NYL 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
NYL C1 C2 double 1.390 0.020
NYL C3 C1 single 1.390 0.020
NYL C1 N4 single 1.350 0.020
NYL C2 C5 single 1.390 0.020
NYL HC2 C2 single 1.083 0.020
NYL C6 C3 double 1.390 0.020
NYL HC3 C3 single 1.083 0.020
NYL N4 C13 single 1.450 0.020
NYL HN4 N4 single 1.010 0.020
NYL C5 C7 double 1.390 0.020
NYL HC5 C5 single 1.083 0.020
NYL C7 C6 single 1.390 0.020
NYL HC6 C6 single 1.083 0.020
NYL HC7 C7 single 1.083 0.020
NYL C13 C15 single 1.510 0.020
NYL H131 C13 single 1.092 0.020
NYL H132 C13 single 1.092 0.020
NYL C15 C16 double 1.320 0.020
NYL H15 C15 single 1.077 0.020
NYL H161 C16 single 1.077 0.020
NYL H162 C16 single 1.077 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
NYL H161 C16 H162 120.000 3.000
NYL H161 C16 C15 120.000 3.000
NYL H162 C16 C15 120.000 3.000
NYL C16 C15 H15 120.000 3.000
NYL C16 C15 C13 120.000 3.000
NYL H15 C15 C13 120.000 3.000
NYL C15 C13 H131 109.470 3.000
NYL C15 C13 H132 109.470 3.000
NYL C15 C13 N4 111.600 3.000
NYL H131 C13 H132 107.900 3.000
NYL H131 C13 N4 109.470 3.000
NYL H132 C13 N4 109.470 3.000
NYL C13 N4 HN4 118.500 3.000
NYL C13 N4 C1 120.000 3.000
NYL HN4 N4 C1 120.000 3.000
NYL N4 C1 C3 120.000 3.000
NYL N4 C1 C2 120.000 3.000
NYL C3 C1 C2 120.000 3.000
NYL C1 C3 HC3 120.000 3.000
NYL C1 C3 C6 120.000 3.000
NYL HC3 C3 C6 120.000 3.000
NYL C3 C6 HC6 120.000 3.000
NYL C3 C6 C7 120.000 3.000
NYL HC6 C6 C7 120.000 3.000
NYL C6 C7 HC7 120.000 3.000
NYL C6 C7 C5 120.000 3.000
NYL HC7 C7 C5 120.000 3.000
NYL C7 C5 HC5 120.000 3.000
NYL C7 C5 C2 120.000 3.000
NYL HC5 C5 C2 120.000 3.000
NYL C5 C2 HC2 120.000 3.000
NYL C5 C2 C1 120.000 3.000
NYL HC2 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
NYL CONST_1 H162 C16 C15 C13 -0.243 0.000 0
NYL var_1 C16 C15 C13 N4 119.952 20.000 1
NYL var_2 C15 C13 N4 C1 179.953 20.000 3
NYL var_3 C13 N4 C1 C3 -0.213 20.000 1
NYL CONST_2 N4 C1 C2 C5 180.000 0.000 0
NYL CONST_3 N4 C1 C3 C6 180.000 0.000 0
NYL CONST_4 C1 C3 C6 C7 0.000 0.000 0
NYL CONST_5 C3 C6 C7 C5 0.000 0.000 0
NYL CONST_6 C6 C7 C5 C2 0.000 0.000 0
NYL CONST_7 C7 C5 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
NYL plan-1 C1 0.020
NYL plan-1 C2 0.020
NYL plan-1 C3 0.020
NYL plan-1 N4 0.020
NYL plan-1 C5 0.020
NYL plan-1 C6 0.020
NYL plan-1 C7 0.020
NYL plan-1 HC2 0.020
NYL plan-1 HC3 0.020
NYL plan-1 HC5 0.020
NYL plan-1 HC6 0.020
NYL plan-1 HC7 0.020
NYL plan-1 HN4 0.020
NYL plan-2 N4 0.020
NYL plan-2 C1 0.020
NYL plan-2 C13 0.020
NYL plan-2 HN4 0.020
NYL plan-3 C15 0.020
NYL plan-3 C13 0.020
NYL plan-3 C16 0.020
NYL plan-3 H15 0.020
NYL plan-3 H161 0.020
NYL plan-3 H162 0.020
# ------------------------------------------------------
|
