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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
2NA 2NA 'naphthalen-2-ylmethanol ' non-polymer 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2NA
#
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
2NA O31 O OH1 0.000 0.000 0.000 0.000
2NA HO31 H H 0.000 0.888 -0.078 0.373
2NA C31 C CH2 0.000 -0.959 0.031 1.058
2NA H31 H H 0.000 -0.758 0.887 1.706
2NA H31A H H 0.000 -0.887 -0.889 1.641
2NA C3 C CR6 0.000 -2.345 0.153 0.478
2NA C2 C CR16 0.000 -3.047 -0.974 0.177
2NA H2 H H 0.000 -2.612 -1.950 0.355
2NA C4 C CR16 0.000 -2.888 1.417 0.257
2NA H4 H H 0.000 -2.308 2.297 0.505
2NA C5 C CR16 0.000 -4.137 1.561 -0.265
2NA H5 H H 0.000 -4.547 2.550 -0.430
2NA C6 C CR66 0.000 -4.891 0.421 -0.589
2NA C7 C CR16 0.000 -6.184 0.531 -1.131
2NA H7 H H 0.000 -6.619 1.507 -1.308
2NA C8 C CR16 0.000 -6.885 -0.595 -1.433
2NA H8 H H 0.000 -7.880 -0.508 -1.850
2NA C9 C CR16 0.000 -6.341 -1.860 -1.212
2NA H9 H H 0.000 -6.922 -2.741 -1.457
2NA C30 C CR16 0.000 -5.092 -2.005 -0.693
2NA H30 H H 0.000 -4.680 -2.993 -0.533
2NA C1 C CR66 0.000 -4.338 -0.865 -0.365
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
2NA O31 n/a C31 START
2NA HO31 O31 . .
2NA C31 O31 C3 .
2NA H31 C31 . .
2NA H31A C31 . .
2NA C3 C31 C4 .
2NA C2 C3 H2 .
2NA H2 C2 . .
2NA C4 C3 C5 .
2NA H4 C4 . .
2NA C5 C4 C6 .
2NA H5 C5 . .
2NA C6 C5 C7 .
2NA C7 C6 C8 .
2NA H7 C7 . .
2NA C8 C7 C9 .
2NA H8 C8 . .
2NA C9 C8 C30 .
2NA H9 C9 . .
2NA C30 C9 C1 .
2NA H30 C30 . .
2NA C1 C30 . END
2NA C1 C2 . ADD
2NA C1 C6 . 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
2NA C1 C2 double 1.390 0.020
2NA C1 C6 single 1.490 0.020
2NA C1 C30 single 1.390 0.020
2NA C2 C3 single 1.390 0.020
2NA C4 C3 double 1.390 0.020
2NA C3 C31 single 1.511 0.020
2NA C5 C4 single 1.390 0.020
2NA C6 C5 double 1.390 0.020
2NA C7 C6 single 1.390 0.020
2NA C8 C7 double 1.390 0.020
2NA C9 C8 single 1.390 0.020
2NA C30 C9 double 1.390 0.020
2NA C31 O31 single 1.432 0.020
2NA H2 C2 single 1.083 0.020
2NA H4 C4 single 1.083 0.020
2NA H5 C5 single 1.083 0.020
2NA H7 C7 single 1.083 0.020
2NA H8 C8 single 1.083 0.020
2NA H9 C9 single 1.083 0.020
2NA H30 C30 single 1.083 0.020
2NA H31 C31 single 1.092 0.020
2NA H31A C31 single 1.092 0.020
2NA HO31 O31 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
2NA HO31 O31 C31 109.470 3.000
2NA O31 C31 H31 109.470 3.000
2NA O31 C31 H31A 109.470 3.000
2NA O31 C31 C3 109.500 3.000
2NA H31 C31 H31A 107.900 3.000
2NA H31 C31 C3 109.470 3.000
2NA H31A C31 C3 109.470 3.000
2NA C31 C3 C2 120.000 3.000
2NA C31 C3 C4 120.000 3.000
2NA C2 C3 C4 120.000 3.000
2NA C3 C2 H2 120.000 3.000
2NA C3 C2 C1 120.000 3.000
2NA H2 C2 C1 120.000 3.000
2NA C3 C4 H4 120.000 3.000
2NA C3 C4 C5 120.000 3.000
2NA H4 C4 C5 120.000 3.000
2NA C4 C5 H5 120.000 3.000
2NA C4 C5 C6 120.000 3.000
2NA H5 C5 C6 120.000 3.000
2NA C5 C6 C7 120.000 3.000
2NA C5 C6 C1 120.000 3.000
2NA C7 C6 C1 120.000 3.000
2NA C6 C7 H7 120.000 3.000
2NA C6 C7 C8 120.000 3.000
2NA H7 C7 C8 120.000 3.000
2NA C7 C8 H8 120.000 3.000
2NA C7 C8 C9 120.000 3.000
2NA H8 C8 C9 120.000 3.000
2NA C8 C9 H9 120.000 3.000
2NA C8 C9 C30 120.000 3.000
2NA H9 C9 C30 120.000 3.000
2NA C9 C30 H30 120.000 3.000
2NA C9 C30 C1 120.000 3.000
2NA H30 C30 C1 120.000 3.000
2NA C30 C1 C2 120.000 3.000
2NA C30 C1 C6 120.000 3.000
2NA C2 C1 C6 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
2NA var_1 HO31 O31 C31 C3 -179.996 20.000 1
2NA var_2 O31 C31 C3 C4 -89.989 20.000 2
2NA CONST_1 C31 C3 C2 C1 180.000 0.000 0
2NA CONST_2 C31 C3 C4 C5 180.000 0.000 0
2NA CONST_3 C3 C4 C5 C6 0.000 0.000 0
2NA CONST_4 C4 C5 C6 C7 180.000 0.000 0
2NA CONST_5 C5 C6 C7 C8 180.000 0.000 0
2NA CONST_6 C6 C7 C8 C9 0.000 0.000 0
2NA CONST_7 C7 C8 C9 C30 0.000 0.000 0
2NA CONST_8 C8 C9 C30 C1 0.000 0.000 0
2NA CONST_9 C9 C30 C1 C2 180.000 0.000 0
2NA CONST_10 C30 C1 C2 C3 180.000 0.000 0
2NA CONST_11 C30 C1 C6 C5 180.000 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
2NA plan-1 C1 0.020
2NA plan-1 C2 0.020
2NA plan-1 C6 0.020
2NA plan-1 C30 0.020
2NA plan-1 C7 0.020
2NA plan-1 C8 0.020
2NA plan-1 C9 0.020
2NA plan-1 C3 0.020
2NA plan-1 H2 0.020
2NA plan-1 C4 0.020
2NA plan-1 C5 0.020
2NA plan-1 C31 0.020
2NA plan-1 H4 0.020
2NA plan-1 H5 0.020
2NA plan-1 H7 0.020
2NA plan-1 H8 0.020
2NA plan-1 H9 0.020
2NA plan-1 H30 0.020
# ------------------------------------------------------
|
