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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
NPD NPD '2-METHYL-3-NAPHTHALEN-1-YL-PROPIONAL' non-polymer 29 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NPD
#
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
NPD O O O 0.000 0.000 0.000 0.000
NPD C C C1 0.000 -0.562 -0.361 -1.005
NPD HC H H 0.000 -0.074 -1.045 -1.678
NPD CA C CH1 0.000 -1.947 0.144 -1.318
NPD HA H H 0.000 -2.276 0.827 -0.522
NPD CN C CH3 0.000 -1.927 0.890 -2.654
NPD HCN3 H H 0.000 -2.899 1.247 -2.876
NPD HCN2 H H 0.000 -1.257 1.709 -2.593
NPD HCN1 H H 0.000 -1.609 0.233 -3.422
NPD CB C CH2 0.000 -2.913 -1.037 -1.409
NPD HB1 H H 0.000 -2.926 -1.569 -0.455
NPD HB2 H H 0.000 -2.585 -1.715 -2.199
NPD CG C CR6 0.000 -4.298 -0.531 -1.722
NPD CD2 C CR66 0.000 -5.180 -0.199 -0.682
NPD CE3 C CR16 0.000 -4.798 -0.318 0.666
NPD HE31 H H 0.000 -3.808 -0.676 0.921
NPD CZ3 C CR16 0.000 -5.679 0.017 1.648
NPD HZ31 H H 0.000 -5.383 -0.079 2.685
NPD CH2 C CR16 0.000 -6.955 0.482 1.338
NPD HH21 H H 0.000 -7.637 0.742 2.139
NPD CZ2 C CR16 0.000 -7.358 0.616 0.045
NPD HZ21 H H 0.000 -8.353 0.981 -0.180
NPD CE2 C CR66 0.000 -6.476 0.279 -0.996
NPD CZ1 C CR16 0.000 -6.856 0.404 -2.343
NPD HZ11 H H 0.000 -7.845 0.765 -2.598
NPD CE1 C CR16 0.000 -5.975 0.069 -3.325
NPD HE11 H H 0.000 -6.270 0.168 -4.362
NPD CD1 C CR16 0.000 -4.700 -0.398 -3.015
NPD HD11 H H 0.000 -4.019 -0.659 -3.815
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
NPD O n/a C START
NPD C O CA .
NPD HC C . .
NPD CA C CB .
NPD HA CA . .
NPD CN CA HCN1 .
NPD HCN3 CN . .
NPD HCN2 CN . .
NPD HCN1 CN . .
NPD CB CA CG .
NPD HB1 CB . .
NPD HB2 CB . .
NPD CG CB CD2 .
NPD CD2 CG CE2 .
NPD CE3 CD2 CZ3 .
NPD HE31 CE3 . .
NPD CZ3 CE3 CH2 .
NPD HZ31 CZ3 . .
NPD CH2 CZ3 CZ2 .
NPD HH21 CH2 . .
NPD CZ2 CH2 HZ21 .
NPD HZ21 CZ2 . .
NPD CE2 CD2 CZ1 .
NPD CZ1 CE2 CE1 .
NPD HZ11 CZ1 . .
NPD CE1 CZ1 CD1 .
NPD HE11 CE1 . .
NPD CD1 CE1 HD11 .
NPD HD11 CD1 . END
NPD CG CD1 . ADD
NPD CE2 CZ2 . 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
NPD CN CA single 1.524 0.020
NPD HCN1 CN single 1.059 0.020
NPD HCN2 CN single 1.059 0.020
NPD HCN3 CN single 1.059 0.020
NPD CB CA single 1.524 0.020
NPD CA C single 1.510 0.020
NPD HA CA single 1.099 0.020
NPD CG CB single 1.511 0.020
NPD HB1 CB single 1.092 0.020
NPD HB2 CB single 1.092 0.020
NPD CG CD1 double 1.390 0.020
NPD CD2 CG single 1.490 0.020
NPD CD1 CE1 single 1.390 0.020
NPD HD11 CD1 single 1.083 0.020
NPD CE1 CZ1 double 1.390 0.020
NPD HE11 CE1 single 1.083 0.020
NPD CZ1 CE2 single 1.390 0.020
NPD HZ11 CZ1 single 1.083 0.020
NPD CE2 CZ2 double 1.390 0.020
NPD CE2 CD2 single 1.490 0.020
NPD CZ2 CH2 single 1.390 0.020
NPD HZ21 CZ2 single 1.083 0.020
NPD CH2 CZ3 double 1.390 0.020
NPD HH21 CH2 single 1.083 0.020
NPD CZ3 CE3 single 1.390 0.020
NPD HZ31 CZ3 single 1.083 0.020
NPD CE3 CD2 double 1.390 0.020
NPD HE31 CE3 single 1.083 0.020
NPD C O double 1.220 0.020
NPD HC C 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
NPD O C HC 123.000 3.000
NPD O C CA 120.500 3.000
NPD HC C CA 120.000 3.000
NPD C CA HA 108.810 3.000
NPD C CA CN 109.470 3.000
NPD C CA CB 109.470 3.000
NPD HA CA CN 108.340 3.000
NPD HA CA CB 108.340 3.000
NPD CN CA CB 111.000 3.000
NPD CA CN HCN3 109.470 3.000
NPD CA CN HCN2 109.470 3.000
NPD CA CN HCN1 109.470 3.000
NPD HCN3 CN HCN2 109.470 3.000
NPD HCN3 CN HCN1 109.470 3.000
NPD HCN2 CN HCN1 109.470 3.000
NPD CA CB HB1 109.470 3.000
NPD CA CB HB2 109.470 3.000
NPD CA CB CG 109.470 3.000
NPD HB1 CB HB2 107.900 3.000
NPD HB1 CB CG 109.470 3.000
NPD HB2 CB CG 109.470 3.000
NPD CB CG CD2 120.000 3.000
NPD CB CG CD1 120.000 3.000
NPD CD2 CG CD1 120.000 3.000
NPD CG CD2 CE3 120.000 3.000
NPD CG CD2 CE2 120.000 3.000
NPD CE3 CD2 CE2 120.000 3.000
NPD CD2 CE3 HE31 120.000 3.000
NPD CD2 CE3 CZ3 120.000 3.000
NPD HE31 CE3 CZ3 120.000 3.000
NPD CE3 CZ3 HZ31 120.000 3.000
NPD CE3 CZ3 CH2 120.000 3.000
NPD HZ31 CZ3 CH2 120.000 3.000
NPD CZ3 CH2 HH21 120.000 3.000
NPD CZ3 CH2 CZ2 120.000 3.000
NPD HH21 CH2 CZ2 120.000 3.000
NPD CH2 CZ2 HZ21 120.000 3.000
NPD CH2 CZ2 CE2 120.000 3.000
NPD HZ21 CZ2 CE2 120.000 3.000
NPD CD2 CE2 CZ1 120.000 3.000
NPD CD2 CE2 CZ2 120.000 3.000
NPD CZ1 CE2 CZ2 120.000 3.000
NPD CE2 CZ1 HZ11 120.000 3.000
NPD CE2 CZ1 CE1 120.000 3.000
NPD HZ11 CZ1 CE1 120.000 3.000
NPD CZ1 CE1 HE11 120.000 3.000
NPD CZ1 CE1 CD1 120.000 3.000
NPD HE11 CE1 CD1 120.000 3.000
NPD CE1 CD1 HD11 120.000 3.000
NPD CE1 CD1 CG 120.000 3.000
NPD HD11 CD1 CG 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
NPD var_1 O C CA CB -119.971 20.000 1
NPD var_2 C CA CN HCN1 60.027 20.000 3
NPD var_3 C CA CB CG 179.997 20.000 3
NPD var_4 CA CB CG CD2 -90.228 20.000 2
NPD CONST_1 CB CG CD1 CE1 180.000 0.000 0
NPD CONST_2 CB CG CD2 CE2 180.000 0.000 0
NPD CONST_3 CG CD2 CE3 CZ3 180.000 0.000 0
NPD CONST_4 CD2 CE3 CZ3 CH2 0.000 0.000 0
NPD CONST_5 CE3 CZ3 CH2 CZ2 0.000 0.000 0
NPD CONST_6 CZ3 CH2 CZ2 CE2 0.000 0.000 0
NPD CONST_7 CG CD2 CE2 CZ1 0.000 0.000 0
NPD CONST_8 CD2 CE2 CZ2 CH2 0.000 0.000 0
NPD CONST_9 CD2 CE2 CZ1 CE1 0.000 0.000 0
NPD CONST_10 CE2 CZ1 CE1 CD1 0.000 0.000 0
NPD CONST_11 CZ1 CE1 CD1 CG 0.000 0.000 0
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
NPD chir_01 CA CN 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
NPD plan-1 CG 0.020
NPD plan-1 CB 0.020
NPD plan-1 CD1 0.020
NPD plan-1 CD2 0.020
NPD plan-1 CE1 0.020
NPD plan-1 CZ1 0.020
NPD plan-1 HD11 0.020
NPD plan-1 HE11 0.020
NPD plan-1 CE2 0.020
NPD plan-1 HZ11 0.020
NPD plan-1 CZ2 0.020
NPD plan-1 CH2 0.020
NPD plan-1 CZ3 0.020
NPD plan-1 CE3 0.020
NPD plan-1 HZ21 0.020
NPD plan-1 HH21 0.020
NPD plan-1 HZ31 0.020
NPD plan-1 HE31 0.020
NPD plan-2 C 0.020
NPD plan-2 CA 0.020
NPD plan-2 O 0.020
NPD plan-2 HC 0.020
# ------------------------------------------------------
|
