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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
AN0 AN0 'N-ACETYL-L-NORVALINE ' non-polymer 23 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AN0
#
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
AN0 O1 O O 0.000 0.000 0.000 0.000
AN0 C1 C C 0.000 -0.799 0.791 -0.455
AN0 C2 C CH3 0.000 -0.389 1.721 -1.568
AN0 H23 H H 0.000 0.414 2.331 -1.243
AN0 H22 H H 0.000 -0.083 1.155 -2.409
AN0 H21 H H 0.000 -1.210 2.335 -1.837
AN0 N1 N NH1 0.000 -2.055 0.838 0.033
AN0 HN1 H H 0.000 -2.720 1.496 -0.346
AN0 CA C CH1 0.000 -2.454 -0.067 1.115
AN0 HA H H 0.000 -1.603 -0.225 1.792
AN0 C C C 0.000 -2.884 -1.388 0.532
AN0 OXT O OC -0.500 -3.266 -2.310 1.286
AN0 O O OC -0.500 -2.859 -1.563 -0.707
AN0 CB C CH2 0.000 -3.617 0.551 1.893
AN0 HB1 H H 0.000 -3.973 -0.161 2.641
AN0 HB2 H H 0.000 -4.430 0.789 1.203
AN0 CG C CH2 0.000 -3.145 1.829 2.587
AN0 HG1 H H 0.000 -2.788 2.540 1.838
AN0 HG2 H H 0.000 -2.332 1.590 3.276
AN0 CD C CH3 0.000 -4.309 2.447 3.365
AN0 HD3 H H 0.000 -4.657 1.759 4.092
AN0 HD2 H H 0.000 -3.986 3.333 3.848
AN0 HD1 H H 0.000 -5.100 2.680 2.698
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
AN0 O1 n/a C1 START
AN0 C1 O1 N1 .
AN0 C2 C1 H21 .
AN0 H23 C2 . .
AN0 H22 C2 . .
AN0 H21 C2 . .
AN0 N1 C1 CA .
AN0 HN1 N1 . .
AN0 CA N1 CB .
AN0 HA CA . .
AN0 C CA O .
AN0 OXT C . .
AN0 O C . .
AN0 CB CA CG .
AN0 HB1 CB . .
AN0 HB2 CB . .
AN0 CG CB CD .
AN0 HG1 CG . .
AN0 HG2 CG . .
AN0 CD CG HD1 .
AN0 HD3 CD . .
AN0 HD2 CD . .
AN0 HD1 CD . 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
AN0 C CA single 1.500 0.020
AN0 CB CA single 1.524 0.020
AN0 CA N1 single 1.450 0.020
AN0 HA CA single 1.099 0.020
AN0 O C deloc 1.250 0.020
AN0 OXT C deloc 1.250 0.020
AN0 CG CB single 1.524 0.020
AN0 HB1 CB single 1.092 0.020
AN0 HB2 CB single 1.092 0.020
AN0 CD CG single 1.513 0.020
AN0 HG1 CG single 1.092 0.020
AN0 HG2 CG single 1.092 0.020
AN0 HD1 CD single 1.059 0.020
AN0 HD2 CD single 1.059 0.020
AN0 HD3 CD single 1.059 0.020
AN0 N1 C1 single 1.330 0.020
AN0 HN1 N1 single 1.010 0.020
AN0 C1 O1 double 1.220 0.020
AN0 C2 C1 single 1.500 0.020
AN0 H21 C2 single 1.059 0.020
AN0 H22 C2 single 1.059 0.020
AN0 H23 C2 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
AN0 O1 C1 C2 123.000 3.000
AN0 O1 C1 N1 123.000 3.000
AN0 C2 C1 N1 116.500 3.000
AN0 C1 C2 H23 109.470 3.000
AN0 C1 C2 H22 109.470 3.000
AN0 C1 C2 H21 109.470 3.000
AN0 H23 C2 H22 109.470 3.000
AN0 H23 C2 H21 109.470 3.000
AN0 H22 C2 H21 109.470 3.000
AN0 C1 N1 HN1 120.000 3.000
AN0 C1 N1 CA 121.500 3.000
AN0 HN1 N1 CA 118.500 3.000
AN0 N1 CA HA 108.550 3.000
AN0 N1 CA C 111.600 3.000
AN0 N1 CA CB 110.000 3.000
AN0 HA CA C 108.810 3.000
AN0 HA CA CB 108.340 3.000
AN0 C CA CB 109.470 3.000
AN0 CA C OXT 118.500 3.000
AN0 CA C O 118.500 3.000
AN0 OXT C O 123.000 3.000
AN0 CA CB HB1 109.470 3.000
AN0 CA CB HB2 109.470 3.000
AN0 CA CB CG 111.000 3.000
AN0 HB1 CB HB2 107.900 3.000
AN0 HB1 CB CG 109.470 3.000
AN0 HB2 CB CG 109.470 3.000
AN0 CB CG HG1 109.470 3.000
AN0 CB CG HG2 109.470 3.000
AN0 CB CG CD 111.000 3.000
AN0 HG1 CG HG2 107.900 3.000
AN0 HG1 CG CD 109.470 3.000
AN0 HG2 CG CD 109.470 3.000
AN0 CG CD HD3 109.470 3.000
AN0 CG CD HD2 109.470 3.000
AN0 CG CD HD1 109.470 3.000
AN0 HD3 CD HD2 109.470 3.000
AN0 HD3 CD HD1 109.470 3.000
AN0 HD2 CD HD1 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
AN0 var_1 O1 C1 C2 H21 179.949 20.000 1
AN0 CONST_1 O1 C1 N1 CA 0.000 0.000 0
AN0 var_2 C1 N1 CA CB 154.987 20.000 3
AN0 var_3 N1 CA C O 0.041 20.000 3
AN0 var_4 N1 CA CB CG -64.969 20.000 3
AN0 var_5 CA CB CG CD 179.983 20.000 3
AN0 var_6 CB CG CD HD1 -60.009 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
AN0 chir_01 CA C CB N1 positiv
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
AN0 plan-1 C 0.020
AN0 plan-1 CA 0.020
AN0 plan-1 O 0.020
AN0 plan-1 OXT 0.020
AN0 plan-2 N1 0.020
AN0 plan-2 CA 0.020
AN0 plan-2 C1 0.020
AN0 plan-2 HN1 0.020
AN0 plan-3 C1 0.020
AN0 plan-3 N1 0.020
AN0 plan-3 O1 0.020
AN0 plan-3 C2 0.020
AN0 plan-3 HN1 0.020
# ------------------------------------------------------
|
