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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
DNP DNP '3-AMINO-ALANINE ' peptide 15 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DNP
#
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
DNP N N NH2 0.000 0.000 0.000 0.000
DNP HN1 H H 0.000 0.758 -0.047 -0.671
DNP HN2 H H 0.000 0.103 0.578 0.826
DNP CA C CH1 0.000 -1.236 -0.762 -0.223
DNP HA H H 0.000 -1.343 -1.525 0.561
DNP CB C CH2 0.000 -2.435 0.187 -0.179
DNP HB2 H H 0.000 -3.359 -0.390 -0.258
DNP HB3 H H 0.000 -2.374 0.889 -1.013
DNP NG N NT3 1.000 -2.426 0.929 1.090
DNP HNG3 H H 0.000 -2.568 0.269 1.870
DNP HNG2 H H 0.000 -1.517 1.405 1.199
DNP HNG1 H H 0.000 -3.185 1.627 1.082
DNP C C C 0.000 -1.176 -1.432 -1.572
DNP O O OC -0.500 -0.384 -1.012 -2.444
DNP OXT O OC -0.500 -1.918 -2.409 -1.819
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
DNP N n/a CA START
DNP HN1 N . .
DNP HN2 N . .
DNP CA N C .
DNP HA CA . .
DNP CB CA NG .
DNP HB2 CB . .
DNP HB3 CB . .
DNP NG CB HNG1 .
DNP HNG3 NG . .
DNP HNG2 NG . .
DNP HNG1 NG . .
DNP C CA . END
DNP O C . .
DNP OXT C . .
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
DNP CA N single 1.450 0.020
DNP CB CA single 1.524 0.020
DNP C CA single 1.500 0.020
DNP HA CA single 1.099 0.020
DNP NG CB single 1.488 0.020
DNP HB2 CB single 1.092 0.020
DNP HB3 CB single 1.092 0.020
DNP O C deloc 1.250 0.020
DNP OXT C deloc 1.250 0.020
DNP HN1 N single 1.010 0.020
DNP HN2 N single 1.010 0.020
DNP HNG1 NG single 1.033 0.020
DNP HNG2 NG single 1.033 0.020
DNP HNG3 NG single 1.033 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
DNP HN1 N HN2 120.000 3.000
DNP HN1 N CA 120.000 3.000
DNP HN2 N CA 120.000 3.000
DNP N CA HA 109.470 3.000
DNP N CA CB 109.470 3.000
DNP N CA C 109.470 3.000
DNP HA CA CB 108.340 3.000
DNP HA CA C 108.810 3.000
DNP CB CA C 109.470 3.000
DNP CA CB HB2 109.470 3.000
DNP CA CB HB3 109.470 3.000
DNP CA CB NG 109.470 3.000
DNP HB2 CB HB3 107.900 3.000
DNP HB2 CB NG 109.470 3.000
DNP HB3 CB NG 109.470 3.000
DNP CB NG HNG3 109.470 3.000
DNP CB NG HNG2 109.470 3.000
DNP CB NG HNG1 109.470 3.000
DNP HNG3 NG HNG2 109.470 3.000
DNP HNG3 NG HNG1 109.470 3.000
DNP HNG2 NG HNG1 109.470 3.000
DNP CA C O 118.500 3.000
DNP CA C OXT 118.500 3.000
DNP O C OXT 123.000 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
DNP var_1 HN2 N CA C 175.000 20.000 1
DNP var_2 N CA CB NG -55.057 20.000 3
DNP var_3 CA CB NG HNG1 175.000 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
DNP chir_01 CA N CB C negativ
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
DNP plan-1 N 0.020
DNP plan-1 CA 0.020
DNP plan-1 HN1 0.020
DNP plan-1 HN2 0.020
DNP plan-2 C 0.020
DNP plan-2 CA 0.020
DNP plan-2 O 0.020
DNP plan-2 OXT 0.020
# ------------------------------------------------------
|
