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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
3AH 3AH '[HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-Y' peptide 27 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3AH
#
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
3AH N N NH2 0.000 0.000 0.000 0.000
3AH HN1 H H 0.000 0.967 -0.105 -0.284
3AH HN2 H H 0.000 -0.622 0.574 -0.558
3AH CA C CH1 0.000 -0.495 -0.674 1.208
3AH HA H H 0.000 -0.784 0.079 1.955
3AH CB C CH2 0.000 -1.711 -1.530 0.851
3AH HB2 H H 0.000 -2.078 -2.032 1.749
3AH HB3 H H 0.000 -1.423 -2.278 0.110
3AH CG C CR5 0.000 -2.796 -0.652 0.286
3AH ND1 N NRD5 0.000 -3.393 0.368 0.921
3AH CE1 C CR15 0.000 -4.281 0.908 0.135
3AH HE1 H H 0.000 -4.912 1.754 0.380
3AH NE2 N NR5 0.000 -4.284 0.230 -1.045
3AH CD2 C CR15 0.000 -3.339 -0.759 -0.940
3AH HD2 H H 0.000 -3.080 -1.486 -1.699
3AH C5 C CR5 0.000 -5.093 0.491 -2.148
3AH N1 N NR15 0.000 -6.394 0.840 -2.112
3AH HN10 H H 0.000 -6.981 0.965 -1.263
3AH N4 N NRD5 0.000 -4.720 0.443 -3.407
3AH C3 C CR5 0.000 -5.756 0.749 -4.195
3AH N2 N NRD5 0.000 -6.800 1.002 -3.446
3AH N3A N NH2 0.000 -5.727 0.794 -5.590
3AH H3A2 H H 0.000 -4.871 0.585 -6.100
3AH H3A1 H H 0.000 -6.561 1.036 -6.120
3AH C C C 0.000 0.591 -1.552 1.774
3AH O O OC -0.500 1.439 -2.067 1.012
3AH OXT O OC -0.500 0.645 -1.767 3.005
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
3AH N n/a CA START
3AH HN1 N . .
3AH HN2 N . .
3AH CA N C .
3AH HA CA . .
3AH CB CA CG .
3AH HB2 CB . .
3AH HB3 CB . .
3AH CG CB ND1 .
3AH ND1 CG CE1 .
3AH CE1 ND1 NE2 .
3AH HE1 CE1 . .
3AH NE2 CE1 C5 .
3AH CD2 NE2 HD2 .
3AH HD2 CD2 . .
3AH C5 NE2 N4 .
3AH N1 C5 HN10 .
3AH HN10 N1 . .
3AH N4 C5 C3 .
3AH C3 N4 N3A .
3AH N2 C3 . .
3AH N3A C3 H3A1 .
3AH H3A2 N3A . .
3AH H3A1 N3A . .
3AH C CA . END
3AH O C . .
3AH OXT C . .
3AH CG CD2 . ADD
3AH N1 N2 . 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
3AH CA N single 1.450 0.020
3AH CB CA single 1.524 0.020
3AH C CA single 1.500 0.020
3AH HA CA single 1.099 0.020
3AH CG CB single 1.510 0.020
3AH HB2 CB single 1.092 0.020
3AH HB3 CB single 1.092 0.020
3AH CG CD2 double 1.387 0.020
3AH ND1 CG single 1.350 0.020
3AH CD2 NE2 single 1.337 0.020
3AH HD2 CD2 single 1.083 0.020
3AH CE1 ND1 double 1.350 0.020
3AH NE2 CE1 single 1.337 0.020
3AH HE1 CE1 single 1.083 0.020
3AH C5 NE2 single 1.337 0.020
3AH O C deloc 1.250 0.020
3AH OXT C deloc 1.250 0.020
3AH N1 N2 single 1.402 0.020
3AH N1 C5 single 1.340 0.020
3AH N2 C3 double 1.350 0.020
3AH C3 N4 single 1.350 0.020
3AH N3A C3 single 1.355 0.020
3AH N4 C5 double 1.350 0.020
3AH HN1 N single 1.010 0.020
3AH HN2 N single 1.010 0.020
3AH HN10 N1 single 1.040 0.020
3AH H3A1 N3A single 1.010 0.020
3AH H3A2 N3A single 1.010 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
3AH HN1 N HN2 120.000 3.000
3AH HN1 N CA 120.000 3.000
3AH HN2 N CA 120.000 3.000
3AH N CA HA 109.470 3.000
3AH N CA CB 109.470 3.000
3AH N CA C 109.470 3.000
3AH HA CA CB 108.340 3.000
3AH HA CA C 108.810 3.000
3AH CB CA C 109.470 3.000
3AH CA CB HB2 109.470 3.000
3AH CA CB HB3 109.470 3.000
3AH CA CB CG 109.470 3.000
3AH HB2 CB HB3 107.900 3.000
3AH HB2 CB CG 109.470 3.000
3AH HB3 CB CG 109.470 3.000
3AH CB CG ND1 126.000 3.000
3AH CB CG CD2 126.000 3.000
3AH ND1 CG CD2 108.000 3.000
3AH CG ND1 CE1 108.000 3.000
3AH ND1 CE1 HE1 126.000 3.000
3AH ND1 CE1 NE2 108.000 3.000
3AH HE1 CE1 NE2 126.000 3.000
3AH CE1 NE2 CD2 108.000 3.000
3AH CE1 NE2 C5 108.000 3.000
3AH CD2 NE2 C5 108.000 3.000
3AH NE2 CD2 HD2 126.000 3.000
3AH NE2 CD2 CG 108.000 3.000
3AH HD2 CD2 CG 126.000 3.000
3AH NE2 C5 N1 108.000 3.000
3AH NE2 C5 N4 108.000 3.000
3AH N1 C5 N4 108.000 3.000
3AH C5 N1 HN10 126.000 3.000
3AH C5 N1 N2 108.000 3.000
3AH HN10 N1 N2 108.000 3.000
3AH C5 N4 C3 108.000 3.000
3AH N4 C3 N2 108.000 3.000
3AH N4 C3 N3A 108.000 3.000
3AH N2 C3 N3A 108.000 3.000
3AH C3 N2 N1 108.000 3.000
3AH C3 N3A H3A2 120.000 3.000
3AH C3 N3A H3A1 120.000 3.000
3AH H3A2 N3A H3A1 120.000 3.000
3AH CA C O 118.500 3.000
3AH CA C OXT 118.500 3.000
3AH O C OXT 123.000 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
3AH var_1 HN2 N CA C 175.000 20.000 1
3AH var_2 N CA CB CG -60.034 20.000 3
3AH var_3 CA CB CG ND1 -60.309 20.000 2
3AH CONST_1 CB CG CD2 NE2 180.000 0.000 0
3AH CONST_2 CB CG ND1 CE1 180.000 0.000 0
3AH CONST_3 CG ND1 CE1 NE2 0.000 0.000 0
3AH CONST_4 ND1 CE1 NE2 C5 180.000 0.000 0
3AH CONST_5 CE1 NE2 CD2 CG 0.000 0.000 0
3AH var_4 CE1 NE2 C5 N4 140.098 20.000 1
3AH CONST_6 NE2 C5 N1 N2 180.000 0.000 0
3AH CONST_7 C5 N1 N2 C3 0.000 0.000 0
3AH CONST_8 NE2 C5 N4 C3 180.000 0.000 0
3AH CONST_9 C5 N4 C3 N3A 180.000 0.000 0
3AH CONST_10 N4 C3 N2 N1 0.000 0.000 0
3AH CONST_11 N4 C3 N3A H3A1 180.000 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
3AH chir_01 CA N 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
3AH plan-1 N 0.020
3AH plan-1 CA 0.020
3AH plan-1 HN1 0.020
3AH plan-1 HN2 0.020
3AH plan-2 CG 0.020
3AH plan-2 CB 0.020
3AH plan-2 CD2 0.020
3AH plan-2 ND1 0.020
3AH plan-2 CE1 0.020
3AH plan-2 NE2 0.020
3AH plan-2 HD2 0.020
3AH plan-2 HE1 0.020
3AH plan-2 C5 0.020
3AH plan-3 C 0.020
3AH plan-3 CA 0.020
3AH plan-3 O 0.020
3AH plan-3 OXT 0.020
3AH plan-4 N1 0.020
3AH plan-4 N2 0.020
3AH plan-4 C5 0.020
3AH plan-4 HN10 0.020
3AH plan-4 C3 0.020
3AH plan-4 N4 0.020
3AH plan-4 N3A 0.020
3AH plan-4 NE2 0.020
3AH plan-4 H3A2 0.020
3AH plan-4 H3A1 0.020
3AH plan-5 N3A 0.020
3AH plan-5 C3 0.020
3AH plan-5 H3A1 0.020
3AH plan-5 H3A2 0.020
# ------------------------------------------------------
|
