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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
0AB 0AB '(3S,4S)-3-amino-4-methyl-3,4-dihydro' non-polymer 18 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0AB
#
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
0AB O O O -0.500 0.000 0.000 0.000
0AB C C C 0.000 -1.176 -0.247 -0.350
0AB O1 O O2 -0.500 -1.473 -1.302 -0.952
0AB C1 C C1 0.000 -2.657 -1.982 -0.641
0AB H1 H H 0.000 -2.832 -2.967 -1.039
0AB CG2 C C1 0.000 -3.547 -1.422 0.131
0AB HG2 H H 0.000 -4.449 -1.968 0.352
0AB CB C CH1 0.000 -3.376 -0.051 0.726
0AB HA H H 0.000 -3.059 -0.145 1.774
0AB CG1 C CH3 0.000 -4.705 0.703 0.661
0AB HG13 H H 0.000 -5.442 0.172 1.206
0AB HG12 H H 0.000 -4.586 1.669 1.080
0AB HG11 H H 0.000 -5.012 0.794 -0.349
0AB CA C CH1 0.000 -2.310 0.718 -0.064
0AB HB H H 0.000 -1.941 1.564 0.532
0AB N N NH2 0.000 -2.880 1.207 -1.327
0AB HA2 H H 0.000 -3.857 1.044 -1.544
0AB HN1 H H 0.000 -2.301 1.710 -1.989
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
0AB O n/a C START
0AB C O O1 .
0AB O1 C C1 .
0AB C1 O1 CG2 .
0AB H1 C1 . .
0AB CG2 C1 CB .
0AB HG2 CG2 . .
0AB CB CG2 CA .
0AB HA CB . .
0AB CG1 CB HG11 .
0AB HG13 CG1 . .
0AB HG12 CG1 . .
0AB HG11 CG1 . .
0AB CA CB N .
0AB HB CA . .
0AB N CA HN1 .
0AB HA2 N . .
0AB HN1 N . END
0AB CA C . 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
0AB N CA single 1.450 0.020
0AB HN1 N single 1.010 0.020
0AB HA2 N single 1.010 0.020
0AB CA C single 1.500 0.020
0AB CA CB single 1.524 0.020
0AB HB CA single 1.099 0.020
0AB C O deloc 1.220 0.020
0AB O1 C deloc 1.454 0.020
0AB CG1 CB single 1.524 0.020
0AB CB CG2 single 1.510 0.020
0AB HA CB single 1.099 0.020
0AB HG11 CG1 single 1.059 0.020
0AB HG12 CG1 single 1.059 0.020
0AB HG13 CG1 single 1.059 0.020
0AB CG2 C1 double 1.330 0.020
0AB HG2 CG2 single 1.077 0.020
0AB C1 O1 single 1.454 0.020
0AB H1 C1 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
0AB O C O1 119.000 3.000
0AB O C CA 120.500 3.000
0AB O1 C CA 120.000 3.000
0AB C O1 C1 111.800 3.000
0AB O1 C1 H1 120.000 3.000
0AB O1 C1 CG2 120.000 3.000
0AB H1 C1 CG2 120.000 3.000
0AB C1 CG2 HG2 120.000 3.000
0AB C1 CG2 CB 120.000 3.000
0AB HG2 CG2 CB 120.000 3.000
0AB CG2 CB HA 108.810 3.000
0AB CG2 CB CG1 109.470 3.000
0AB CG2 CB CA 109.470 3.000
0AB HA CB CG1 108.340 3.000
0AB HA CB CA 108.340 3.000
0AB CG1 CB CA 111.000 3.000
0AB CB CG1 HG13 109.470 3.000
0AB CB CG1 HG12 109.470 3.000
0AB CB CG1 HG11 109.470 3.000
0AB HG13 CG1 HG12 109.470 3.000
0AB HG13 CG1 HG11 109.470 3.000
0AB HG12 CG1 HG11 109.470 3.000
0AB CB CA HB 108.340 3.000
0AB CB CA N 109.470 3.000
0AB CB CA C 109.470 3.000
0AB HB CA N 109.470 3.000
0AB HB CA C 108.810 3.000
0AB N CA C 109.470 3.000
0AB CA N HA2 120.000 3.000
0AB CA N HN1 120.000 3.000
0AB HA2 N HN1 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
0AB var_1 O C O1 C1 150.000 20.000 1
0AB var_2 C O1 C1 CG2 0.000 20.000 1
0AB var_3 O1 C1 CG2 CB 0.000 20.000 1
0AB var_4 C1 CG2 CB CA 30.000 20.000 1
0AB var_5 CG2 CB CG1 HG11 -60.008 20.000 3
0AB var_6 CG2 CB CA N 90.000 20.000 3
0AB var_7 CB CA C O -120.000 20.000 3
0AB var_8 CB CA N HN1 -177.817 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
0AB chir_01 CA N C CB positiv
0AB chir_02 CB CA CG1 CG2 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
0AB plan-1 N 0.020
0AB plan-1 CA 0.020
0AB plan-1 HN1 0.020
0AB plan-1 HA2 0.020
0AB plan-2 C 0.020
0AB plan-2 CA 0.020
0AB plan-2 O 0.020
0AB plan-2 O1 0.020
0AB plan-3 CG2 0.020
0AB plan-3 CB 0.020
0AB plan-3 C1 0.020
0AB plan-3 HG2 0.020
0AB plan-3 H1 0.020
0AB plan-4 C1 0.020
0AB plan-4 CG2 0.020
0AB plan-4 O1 0.020
0AB plan-4 H1 0.020
0AB plan-4 HG2 0.020
# ------------------------------------------------------
|
