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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
NOR NOR 'CYCLOHEXYL-NORSTATINE ' non-polymer 42 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NOR
#
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
NOR O1 O O -0.500 0.000 0.000 0.000
NOR C C C 0.000 -1.041 -0.418 -0.554
NOR O2 O O2 -0.500 -1.156 -1.631 -0.837
NOR CM C CH1 0.000 -0.050 -2.584 -0.515
NOR HM H H 0.000 0.485 -2.213 0.370
NOR CM2 C CH3 0.000 0.930 -2.642 -1.688
NOR HM23 H H 0.000 1.291 -1.668 -1.897
NOR HM22 H H 0.000 1.744 -3.273 -1.439
NOR HM21 H H 0.000 0.437 -3.024 -2.544
NOR CM1 C CH3 0.000 -0.570 -3.992 -0.216
NOR HM13 H H 0.000 0.243 -4.624 0.034
NOR HM12 H H 0.000 -1.249 -3.953 0.596
NOR HM11 H H 0.000 -1.065 -4.376 -1.070
NOR CH C CH1 0.000 -2.158 0.541 -0.879
NOR HC H H 0.000 -2.400 0.472 -1.949
NOR OH O OH1 0.000 -1.746 1.874 -0.569
NOR HH H H 0.000 -1.534 1.935 0.372
NOR CA C CH1 0.000 -3.395 0.183 -0.053
NOR HA H H 0.000 -3.711 -0.842 -0.291
NOR N N NH2 0.000 -3.072 0.276 1.377
NOR HN2 H H 0.000 -3.065 -0.556 1.955
NOR HN1 H H 0.000 -2.853 1.173 1.796
NOR CB C CH2 0.000 -4.527 1.157 -0.384
NOR HB1 H H 0.000 -4.702 1.159 -1.462
NOR HB2 H H 0.000 -4.249 2.162 -0.060
NOR CG C CH1 0.000 -5.803 0.720 0.340
NOR HG H H 0.000 -5.597 0.619 1.415
NOR CD2 C CH2 0.000 -6.895 1.770 0.127
NOR HD21 H H 0.000 -7.098 1.871 -0.941
NOR HD22 H H 0.000 -6.559 2.730 0.525
NOR CE2 C CH2 0.000 -8.170 1.333 0.851
NOR HE21 H H 0.000 -8.949 2.083 0.699
NOR HE22 H H 0.000 -7.966 1.233 1.919
NOR CZ C CH2 0.000 -8.639 -0.012 0.292
NOR HZ1 H H 0.000 -8.844 0.090 -0.776
NOR HZ2 H H 0.000 -9.550 -0.322 0.808
NOR CE1 C CH2 0.000 -7.546 -1.062 0.506
NOR HE11 H H 0.000 -7.881 -2.022 0.108
NOR HE12 H H 0.000 -7.343 -1.163 1.574
NOR CD1 C CH2 0.000 -6.271 -0.625 -0.218
NOR HD12 H H 0.000 -6.476 -0.525 -1.286
NOR HD11 H H 0.000 -5.492 -1.375 -0.066
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
NOR O1 n/a C START
NOR C O1 CH .
NOR O2 C CM .
NOR CM O2 CM1 .
NOR HM CM . .
NOR CM2 CM HM21 .
NOR HM23 CM2 . .
NOR HM22 CM2 . .
NOR HM21 CM2 . .
NOR CM1 CM HM11 .
NOR HM13 CM1 . .
NOR HM12 CM1 . .
NOR HM11 CM1 . .
NOR CH C CA .
NOR HC CH . .
NOR OH CH HH .
NOR HH OH . .
NOR CA CH CB .
NOR HA CA . .
NOR N CA HN1 .
NOR HN2 N . .
NOR HN1 N . .
NOR CB CA CG .
NOR HB1 CB . .
NOR HB2 CB . .
NOR CG CB CD2 .
NOR HG CG . .
NOR CD2 CG CE2 .
NOR HD21 CD2 . .
NOR HD22 CD2 . .
NOR CE2 CD2 CZ .
NOR HE21 CE2 . .
NOR HE22 CE2 . .
NOR CZ CE2 CE1 .
NOR HZ1 CZ . .
NOR HZ2 CZ . .
NOR CE1 CZ CD1 .
NOR HE11 CE1 . .
NOR HE12 CE1 . .
NOR CD1 CE1 HD11 .
NOR HD12 CD1 . .
NOR HD11 CD1 . END
NOR CG CD1 . 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
NOR N CA single 1.450 0.020
NOR HN1 N single 1.010 0.020
NOR HN2 N single 1.010 0.020
NOR CB CA single 1.524 0.020
NOR CA CH single 1.524 0.020
NOR HA CA single 1.099 0.020
NOR CG CB single 1.524 0.020
NOR HB1 CB single 1.092 0.020
NOR HB2 CB single 1.092 0.020
NOR CG CD1 single 1.524 0.020
NOR CD2 CG single 1.524 0.020
NOR HG CG single 1.099 0.020
NOR CD1 CE1 single 1.524 0.020
NOR HD11 CD1 single 1.092 0.020
NOR HD12 CD1 single 1.092 0.020
NOR CE2 CD2 single 1.524 0.020
NOR HD21 CD2 single 1.092 0.020
NOR HD22 CD2 single 1.092 0.020
NOR CE1 CZ single 1.524 0.020
NOR HE11 CE1 single 1.092 0.020
NOR HE12 CE1 single 1.092 0.020
NOR CZ CE2 single 1.524 0.020
NOR HE21 CE2 single 1.092 0.020
NOR HE22 CE2 single 1.092 0.020
NOR HZ1 CZ single 1.092 0.020
NOR HZ2 CZ single 1.092 0.020
NOR OH CH single 1.432 0.020
NOR CH C single 1.500 0.020
NOR HC CH single 1.099 0.020
NOR HH OH single 0.967 0.020
NOR C O1 deloc 1.220 0.020
NOR O2 C deloc 1.454 0.020
NOR CM O2 single 1.426 0.020
NOR CM1 CM single 1.524 0.020
NOR CM2 CM single 1.524 0.020
NOR HM CM single 1.099 0.020
NOR HM11 CM1 single 1.059 0.020
NOR HM12 CM1 single 1.059 0.020
NOR HM13 CM1 single 1.059 0.020
NOR HM21 CM2 single 1.059 0.020
NOR HM22 CM2 single 1.059 0.020
NOR HM23 CM2 single 1.059 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
NOR O1 C O2 119.000 3.000
NOR O1 C CH 120.500 3.000
NOR O2 C CH 120.000 3.000
NOR C O2 CM 111.800 3.000
NOR O2 CM HM 109.470 3.000
NOR O2 CM CM2 109.470 3.000
NOR O2 CM CM1 109.470 3.000
NOR HM CM CM2 108.340 3.000
NOR HM CM CM1 108.340 3.000
NOR CM2 CM CM1 111.000 3.000
NOR CM CM2 HM23 109.470 3.000
NOR CM CM2 HM22 109.470 3.000
NOR CM CM2 HM21 109.470 3.000
NOR HM23 CM2 HM22 109.470 3.000
NOR HM23 CM2 HM21 109.470 3.000
NOR HM22 CM2 HM21 109.470 3.000
NOR CM CM1 HM13 109.470 3.000
NOR CM CM1 HM12 109.470 3.000
NOR CM CM1 HM11 109.470 3.000
NOR HM13 CM1 HM12 109.470 3.000
NOR HM13 CM1 HM11 109.470 3.000
NOR HM12 CM1 HM11 109.470 3.000
NOR C CH HC 108.810 3.000
NOR C CH OH 109.470 3.000
NOR C CH CA 109.470 3.000
NOR HC CH OH 109.470 3.000
NOR HC CH CA 108.340 3.000
NOR OH CH CA 109.470 3.000
NOR CH OH HH 109.470 3.000
NOR CH CA HA 108.340 3.000
NOR CH CA N 109.470 3.000
NOR CH CA CB 111.000 3.000
NOR HA CA N 109.470 3.000
NOR HA CA CB 108.340 3.000
NOR N CA CB 109.470 3.000
NOR CA N HN2 120.000 3.000
NOR CA N HN1 120.000 3.000
NOR HN2 N HN1 120.000 3.000
NOR CA CB HB1 109.470 3.000
NOR CA CB HB2 109.470 3.000
NOR CA CB CG 111.000 3.000
NOR HB1 CB HB2 107.900 3.000
NOR HB1 CB CG 109.470 3.000
NOR HB2 CB CG 109.470 3.000
NOR CB CG HG 108.340 3.000
NOR CB CG CD2 109.470 3.000
NOR CB CG CD1 109.470 3.000
NOR HG CG CD2 108.340 3.000
NOR HG CG CD1 108.340 3.000
NOR CD2 CG CD1 109.470 3.000
NOR CG CD2 HD21 109.470 3.000
NOR CG CD2 HD22 109.470 3.000
NOR CG CD2 CE2 111.000 3.000
NOR HD21 CD2 HD22 107.900 3.000
NOR HD21 CD2 CE2 109.470 3.000
NOR HD22 CD2 CE2 109.470 3.000
NOR CD2 CE2 HE21 109.470 3.000
NOR CD2 CE2 HE22 109.470 3.000
NOR CD2 CE2 CZ 111.000 3.000
NOR HE21 CE2 HE22 107.900 3.000
NOR HE21 CE2 CZ 109.470 3.000
NOR HE22 CE2 CZ 109.470 3.000
NOR CE2 CZ HZ1 109.470 3.000
NOR CE2 CZ HZ2 109.470 3.000
NOR CE2 CZ CE1 111.000 3.000
NOR HZ1 CZ HZ2 107.900 3.000
NOR HZ1 CZ CE1 109.470 3.000
NOR HZ2 CZ CE1 109.470 3.000
NOR CZ CE1 HE11 109.470 3.000
NOR CZ CE1 HE12 109.470 3.000
NOR CZ CE1 CD1 111.000 3.000
NOR HE11 CE1 HE12 107.900 3.000
NOR HE11 CE1 CD1 109.470 3.000
NOR HE12 CE1 CD1 109.470 3.000
NOR CE1 CD1 HD12 109.470 3.000
NOR CE1 CD1 HD11 109.470 3.000
NOR CE1 CD1 CG 111.000 3.000
NOR HD12 CD1 HD11 107.900 3.000
NOR HD12 CD1 CG 109.470 3.000
NOR HD11 CD1 CG 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
NOR var_1 O1 C O2 CM -0.056 20.000 1
NOR var_2 C O2 CM CM1 149.425 20.000 1
NOR var_3 O2 CM CM2 HM21 -63.271 20.000 3
NOR var_4 O2 CM CM1 HM11 61.677 20.000 3
NOR var_5 O1 C CH CA -114.980 20.000 3
NOR var_6 C CH OH HH -60.091 20.000 1
NOR var_7 C CH CA CB -179.978 20.000 3
NOR var_8 CH CA N HN1 66.328 20.000 1
NOR var_9 CH CA CB CG 174.643 20.000 3
NOR var_10 CA CB CG CD2 174.188 20.000 3
NOR var_11 CB CG CD1 CE1 180.000 20.000 3
NOR var_12 CB CG CD2 CE2 180.000 20.000 3
NOR var_13 CG CD2 CE2 CZ -60.000 20.000 3
NOR var_14 CD2 CE2 CZ CE1 60.000 20.000 3
NOR var_15 CE2 CZ CE1 CD1 -60.000 20.000 3
NOR var_16 CZ CE1 CD1 CG 60.000 20.000 3
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
NOR chir_01 CA N CB CH negativ
NOR chir_02 CG CB CD1 CD2 positiv
NOR chir_03 CH CA OH C negativ
NOR chir_04 CM O2 CM1 CM2 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
NOR plan-1 N 0.020
NOR plan-1 CA 0.020
NOR plan-1 HN1 0.020
NOR plan-1 HN2 0.020
NOR plan-2 C 0.020
NOR plan-2 CH 0.020
NOR plan-2 O1 0.020
NOR plan-2 O2 0.020
# ------------------------------------------------------
|
