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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
SN0 SN0 'N-(3-CARBOXYPROPANOYL)-L-NORVALINE ' non-polymer 28 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SN0
#
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
SN0 OD2 O OC -0.500 0.000 0.000 0.000
SN0 C4 C C 0.000 -0.522 -0.555 0.992
SN0 OD1 O OC -0.500 0.203 -1.069 1.873
SN0 C3 C CH2 0.000 -2.022 -0.604 1.126
SN0 H31 H H 0.000 -2.322 -0.096 2.045
SN0 H32 H H 0.000 -2.350 -1.646 1.164
SN0 C2 C CH2 0.000 -2.664 0.091 -0.076
SN0 H21 H H 0.000 -2.363 -0.418 -0.994
SN0 H22 H H 0.000 -2.335 1.131 -0.113
SN0 C1 C C 0.000 -4.165 0.042 0.059
SN0 O1 O O 0.000 -4.670 -0.497 1.021
SN0 N1 N NH1 0.000 -4.945 0.595 -0.890
SN0 HN1 H H 0.000 -4.524 1.043 -1.692
SN0 CA C CH1 0.000 -6.403 0.548 -0.760
SN0 HA H H 0.000 -6.679 0.633 0.300
SN0 C C C 0.000 -6.913 -0.760 -1.308
SN0 OXT O OC -0.500 -6.111 -1.597 -1.777
SN0 O O OC -0.500 -8.140 -1.008 -1.294
SN0 CB C CH2 0.000 -7.023 1.706 -1.544
SN0 HB1 H H 0.000 -8.111 1.619 -1.522
SN0 HB2 H H 0.000 -6.677 1.671 -2.579
SN0 CG C CH2 0.000 -6.603 3.034 -0.910
SN0 HG1 H H 0.000 -5.515 3.119 -0.932
SN0 HG2 H H 0.000 -6.948 3.066 0.126
SN0 CD C CH3 0.000 -7.224 4.193 -1.692
SN0 HD3 H H 0.000 -8.281 4.112 -1.671
SN0 HD2 H H 0.000 -6.935 5.114 -1.255
SN0 HD1A H H 0.000 -6.891 4.163 -2.699
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
SN0 OD2 n/a C4 START
SN0 C4 OD2 C3 .
SN0 OD1 C4 . .
SN0 C3 C4 C2 .
SN0 H31 C3 . .
SN0 H32 C3 . .
SN0 C2 C3 C1 .
SN0 H21 C2 . .
SN0 H22 C2 . .
SN0 C1 C2 N1 .
SN0 O1 C1 . .
SN0 N1 C1 CA .
SN0 HN1 N1 . .
SN0 CA N1 CB .
SN0 HA CA . .
SN0 C CA O .
SN0 OXT C . .
SN0 O C . .
SN0 CB CA CG .
SN0 HB1 CB . .
SN0 HB2 CB . .
SN0 CG CB CD .
SN0 HG1 CG . .
SN0 HG2 CG . .
SN0 CD CG HD1A .
SN0 HD3 CD . .
SN0 HD2 CD . .
SN0 HD1A 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
SN0 C CA single 1.500 0.020
SN0 CB CA single 1.524 0.020
SN0 CA N1 single 1.450 0.020
SN0 HA CA single 1.099 0.020
SN0 O C deloc 1.250 0.020
SN0 OXT C deloc 1.250 0.020
SN0 CG CB single 1.524 0.020
SN0 HB1 CB single 1.092 0.020
SN0 HB2 CB single 1.092 0.020
SN0 CD CG single 1.513 0.020
SN0 HG1 CG single 1.092 0.020
SN0 HG2 CG single 1.092 0.020
SN0 HD1A CD single 1.059 0.020
SN0 HD2 CD single 1.059 0.020
SN0 HD3 CD single 1.059 0.020
SN0 N1 C1 single 1.330 0.020
SN0 HN1 N1 single 1.010 0.020
SN0 O1 C1 double 1.220 0.020
SN0 C1 C2 single 1.510 0.020
SN0 C2 C3 single 1.524 0.020
SN0 H21 C2 single 1.092 0.020
SN0 H22 C2 single 1.092 0.020
SN0 C3 C4 single 1.510 0.020
SN0 H31 C3 single 1.092 0.020
SN0 H32 C3 single 1.092 0.020
SN0 OD1 C4 deloc 1.250 0.020
SN0 C4 OD2 deloc 1.250 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
SN0 OD2 C4 OD1 123.000 3.000
SN0 OD2 C4 C3 118.500 3.000
SN0 OD1 C4 C3 118.500 3.000
SN0 C4 C3 H31 109.470 3.000
SN0 C4 C3 H32 109.470 3.000
SN0 C4 C3 C2 109.470 3.000
SN0 H31 C3 H32 107.900 3.000
SN0 H31 C3 C2 109.470 3.000
SN0 H32 C3 C2 109.470 3.000
SN0 C3 C2 H21 109.470 3.000
SN0 C3 C2 H22 109.470 3.000
SN0 C3 C2 C1 109.470 3.000
SN0 H21 C2 H22 107.900 3.000
SN0 H21 C2 C1 109.470 3.000
SN0 H22 C2 C1 109.470 3.000
SN0 C2 C1 O1 120.500 3.000
SN0 C2 C1 N1 116.500 3.000
SN0 O1 C1 N1 123.000 3.000
SN0 C1 N1 HN1 120.000 3.000
SN0 C1 N1 CA 121.500 3.000
SN0 HN1 N1 CA 118.500 3.000
SN0 N1 CA HA 108.550 3.000
SN0 N1 CA C 111.600 3.000
SN0 N1 CA CB 110.000 3.000
SN0 HA CA C 108.810 3.000
SN0 HA CA CB 108.340 3.000
SN0 C CA CB 109.470 3.000
SN0 CA C OXT 118.500 3.000
SN0 CA C O 118.500 3.000
SN0 OXT C O 123.000 3.000
SN0 CA CB HB1 109.470 3.000
SN0 CA CB HB2 109.470 3.000
SN0 CA CB CG 111.000 3.000
SN0 HB1 CB HB2 107.900 3.000
SN0 HB1 CB CG 109.470 3.000
SN0 HB2 CB CG 109.470 3.000
SN0 CB CG HG1 109.470 3.000
SN0 CB CG HG2 109.470 3.000
SN0 CB CG CD 111.000 3.000
SN0 HG1 CG HG2 107.900 3.000
SN0 HG1 CG CD 109.470 3.000
SN0 HG2 CG CD 109.470 3.000
SN0 CG CD HD3 109.470 3.000
SN0 CG CD HD2 109.470 3.000
SN0 CG CD HD1A 109.470 3.000
SN0 HD3 CD HD2 109.470 3.000
SN0 HD3 CD HD1A 109.470 3.000
SN0 HD2 CD HD1A 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
SN0 var_1 OD2 C4 C3 C2 -0.032 20.000 3
SN0 var_2 C4 C3 C2 C1 -179.944 20.000 3
SN0 var_3 C3 C2 C1 N1 -179.973 20.000 3
SN0 CONST_1 C2 C1 N1 CA 180.000 0.000 0
SN0 var_4 C1 N1 CA CB 154.971 20.000 3
SN0 var_5 N1 CA C O -179.979 20.000 3
SN0 var_6 N1 CA CB CG -65.009 20.000 3
SN0 var_7 CA CB CG CD -179.968 20.000 3
SN0 var_8 CB CG CD HD1A -59.966 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
SN0 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
SN0 plan-1 C 0.020
SN0 plan-1 CA 0.020
SN0 plan-1 O 0.020
SN0 plan-1 OXT 0.020
SN0 plan-2 N1 0.020
SN0 plan-2 CA 0.020
SN0 plan-2 C1 0.020
SN0 plan-2 HN1 0.020
SN0 plan-3 C1 0.020
SN0 plan-3 N1 0.020
SN0 plan-3 O1 0.020
SN0 plan-3 C2 0.020
SN0 plan-3 HN1 0.020
SN0 plan-4 C4 0.020
SN0 plan-4 C3 0.020
SN0 plan-4 OD1 0.020
SN0 plan-4 OD2 0.020
# ------------------------------------------------------
|
