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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
CNH CNH '2-HYDROXY-2-METHYLPROPANENITRILE ' non-polymer 13 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CNH
#
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
CNH N5 N NS 0.000 0.000 0.000 0.000
CNH C4 C CSP 0.000 -1.040 0.003 0.457
CNH C1 C CT 0.000 -2.387 0.004 1.049
CNH O6 O OH1 0.000 -3.338 0.416 0.065
CNH HO6 H H 0.000 -3.119 1.306 -0.240
CNH C3 C CH3 0.000 -2.732 -1.405 1.534
CNH HC33 H H 0.000 -3.703 -1.405 1.960
CNH HC32 H H 0.000 -2.707 -2.077 0.716
CNH HC31 H H 0.000 -2.028 -1.711 2.264
CNH C2 C CH3 0.000 -2.423 0.974 2.230
CNH HC23 H H 0.000 -1.718 0.669 2.960
CNH HC22 H H 0.000 -2.184 1.950 1.895
CNH HC21 H H 0.000 -3.393 0.975 2.657
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
CNH N5 n/a C4 START
CNH C4 N5 C1 .
CNH C1 C4 C2 .
CNH O6 C1 HO6 .
CNH HO6 O6 . .
CNH C3 C1 HC31 .
CNH HC33 C3 . .
CNH HC32 C3 . .
CNH HC31 C3 . .
CNH C2 C1 HC21 .
CNH HC23 C2 . .
CNH HC22 C2 . .
CNH HC21 C2 . 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
CNH C2 C1 single 1.524 0.020
CNH C3 C1 single 1.524 0.020
CNH C1 C4 single 1.470 0.020
CNH O6 C1 single 1.432 0.020
CNH HC21 C2 single 1.059 0.020
CNH HC22 C2 single 1.059 0.020
CNH HC23 C2 single 1.059 0.020
CNH HC31 C3 single 1.059 0.020
CNH HC32 C3 single 1.059 0.020
CNH HC33 C3 single 1.059 0.020
CNH C4 N5 triple 1.158 0.020
CNH 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
CNH N5 C4 C1 180.000 3.000
CNH C4 C1 O6 109.500 3.000
CNH C4 C1 C3 109.500 3.000
CNH C4 C1 C2 109.500 3.000
CNH O6 C1 C3 109.470 3.000
CNH O6 C1 C2 109.470 3.000
CNH C3 C1 C2 111.000 3.000
CNH C1 O6 HO6 109.470 3.000
CNH C1 C3 HC33 109.470 3.000
CNH C1 C3 HC32 109.470 3.000
CNH C1 C3 HC31 109.470 3.000
CNH HC33 C3 HC32 109.470 3.000
CNH HC33 C3 HC31 109.470 3.000
CNH HC32 C3 HC31 109.470 3.000
CNH C1 C2 HC23 109.470 3.000
CNH C1 C2 HC22 109.470 3.000
CNH C1 C2 HC21 109.470 3.000
CNH HC23 C2 HC22 109.470 3.000
CNH HC23 C2 HC21 109.470 3.000
CNH HC22 C2 HC21 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
CNH var_1 N5 C4 C1 C2 120.416 20.000 1
CNH var_2 C4 C1 O6 HO6 -60.064 20.000 1
CNH var_3 C4 C1 C3 HC31 60.066 20.000 1
CNH var_4 C4 C1 C2 HC21 179.978 20.000 1
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
CNH chir_01 C1 C2 C3 C4 positiv
# ------------------------------------------------------
|
