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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
C6C C6C 'S-CYCLOHEXYL THIOCYSTEINE ' peptide 30 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C6C
#
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
C6C N N NH2 0.000 0.000 0.000 0.000
C6C HN1 H H 0.000 0.945 -0.335 0.146
C6C HN2 H H 0.000 -0.250 0.407 -0.894
C6C CA C CH1 0.000 -0.998 -0.104 1.073
C6C HA H H 0.000 -1.294 0.904 1.397
C6C CB C CH2 0.000 -2.226 -0.854 0.556
C6C HB2 H H 0.000 -1.927 -1.846 0.211
C6C HB3 H H 0.000 -2.668 -0.299 -0.274
C6C SG S S2 0.000 -3.441 -1.017 1.891
C6C SD S S2 0.000 -4.177 0.894 1.938
C6C C1 C CH1 0.000 -5.541 0.737 0.752
C6C H1 H H 0.000 -6.250 -0.024 1.109
C6C C6 C CH2 0.000 -4.985 0.318 -0.609
C6C H61 H H 0.000 -4.471 -0.641 -0.513
C6C H62 H H 0.000 -4.280 1.074 -0.962
C6C C5 C CH2 0.000 -6.136 0.184 -1.610
C6C H51 H H 0.000 -6.839 -0.573 -1.256
C6C H52 H H 0.000 -5.739 -0.117 -2.582
C6C C4 C CH2 0.000 -6.854 1.528 -1.744
C6C H41 H H 0.000 -7.674 1.432 -2.459
C6C H42 H H 0.000 -6.150 2.283 -2.100
C6C C3 C CH2 0.000 -7.409 1.947 -0.382
C6C H31 H H 0.000 -8.114 1.192 -0.029
C6C H32 H H 0.000 -7.922 2.906 -0.478
C6C C2 C CH2 0.000 -6.260 2.080 0.618
C6C H22 H H 0.000 -6.657 2.381 1.590
C6C H21 H H 0.000 -5.556 2.837 0.264
C6C C C C 0.000 -0.406 -0.851 2.238
C6C O O OC -0.500 0.470 -1.723 2.044
C6C OXT O OC -0.500 -0.790 -0.601 3.402
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
C6C N n/a CA START
C6C HN1 N . .
C6C HN2 N . .
C6C CA N C .
C6C HA CA . .
C6C CB CA SG .
C6C HB2 CB . .
C6C HB3 CB . .
C6C SG CB SD .
C6C SD SG C1 .
C6C C1 SD C6 .
C6C H1 C1 . .
C6C C6 C1 C5 .
C6C H61 C6 . .
C6C H62 C6 . .
C6C C5 C6 C4 .
C6C H51 C5 . .
C6C H52 C5 . .
C6C C4 C5 C3 .
C6C H41 C4 . .
C6C H42 C4 . .
C6C C3 C4 C2 .
C6C H31 C3 . .
C6C H32 C3 . .
C6C C2 C3 H21 .
C6C H22 C2 . .
C6C H21 C2 . .
C6C C CA . END
C6C O C . .
C6C OXT C . .
C6C C1 C2 . 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
C6C CA N single 1.450 0.020
C6C C CA single 1.500 0.020
C6C CB CA single 1.524 0.020
C6C HA CA single 1.099 0.020
C6C O C deloc 1.250 0.020
C6C OXT C deloc 1.250 0.020
C6C SG CB single 1.762 0.020
C6C HB2 CB single 1.092 0.020
C6C HB3 CB single 1.092 0.020
C6C SD SG single 2.000 0.020
C6C C1 SD single 1.765 0.020
C6C C1 C2 single 1.524 0.020
C6C C6 C1 single 1.524 0.020
C6C H1 C1 single 1.099 0.020
C6C C2 C3 single 1.524 0.020
C6C H21 C2 single 1.092 0.020
C6C H22 C2 single 1.092 0.020
C6C C3 C4 single 1.524 0.020
C6C H31 C3 single 1.092 0.020
C6C H32 C3 single 1.092 0.020
C6C C4 C5 single 1.524 0.020
C6C H41 C4 single 1.092 0.020
C6C H42 C4 single 1.092 0.020
C6C C5 C6 single 1.524 0.020
C6C H51 C5 single 1.092 0.020
C6C H52 C5 single 1.092 0.020
C6C H61 C6 single 1.092 0.020
C6C H62 C6 single 1.092 0.020
C6C HN1 N single 1.010 0.020
C6C HN2 N 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
C6C HN1 N HN2 120.000 3.000
C6C HN1 N CA 120.000 3.000
C6C HN2 N CA 120.000 3.000
C6C N CA HA 109.470 3.000
C6C N CA CB 109.470 3.000
C6C N CA C 109.470 3.000
C6C HA CA CB 108.340 3.000
C6C HA CA C 108.810 3.000
C6C CB CA C 109.470 3.000
C6C CA CB HB2 109.470 3.000
C6C CA CB HB3 109.470 3.000
C6C CA CB SG 109.500 3.000
C6C HB2 CB HB3 107.900 3.000
C6C HB2 CB SG 109.500 3.000
C6C HB3 CB SG 109.500 3.000
C6C CB SG SD 99.995 3.000
C6C SG SD C1 100.021 3.000
C6C SD C1 H1 109.500 3.000
C6C SD C1 C6 109.500 3.000
C6C SD C1 C2 109.500 3.000
C6C H1 C1 C6 108.340 3.000
C6C H1 C1 C2 108.340 3.000
C6C C6 C1 C2 109.470 3.000
C6C C1 C6 H61 109.470 3.000
C6C C1 C6 H62 109.470 3.000
C6C C1 C6 C5 111.000 3.000
C6C H61 C6 H62 107.900 3.000
C6C H61 C6 C5 109.470 3.000
C6C H62 C6 C5 109.470 3.000
C6C C6 C5 H51 109.470 3.000
C6C C6 C5 H52 109.470 3.000
C6C C6 C5 C4 111.000 3.000
C6C H51 C5 H52 107.900 3.000
C6C H51 C5 C4 109.470 3.000
C6C H52 C5 C4 109.470 3.000
C6C C5 C4 H41 109.470 3.000
C6C C5 C4 H42 109.470 3.000
C6C C5 C4 C3 111.000 3.000
C6C H41 C4 H42 107.900 3.000
C6C H41 C4 C3 109.470 3.000
C6C H42 C4 C3 109.470 3.000
C6C C4 C3 H31 109.470 3.000
C6C C4 C3 H32 109.470 3.000
C6C C4 C3 C2 111.000 3.000
C6C H31 C3 H32 107.900 3.000
C6C H31 C3 C2 109.470 3.000
C6C H32 C3 C2 109.470 3.000
C6C C3 C2 H22 109.470 3.000
C6C C3 C2 H21 109.470 3.000
C6C C3 C2 C1 111.000 3.000
C6C H22 C2 H21 107.900 3.000
C6C H22 C2 C1 109.470 3.000
C6C H21 C2 C1 109.470 3.000
C6C CA C O 118.500 3.000
C6C CA C OXT 118.500 3.000
C6C 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
C6C var_1 HN2 N CA C 175.000 20.000 1
C6C var_2 N CA CB SG 178.639 20.000 3
C6C var_3 CA CB SG SD 75.336 20.000 1
C6C var_4 CB SG SD C1 90.035 20.000 1
C6C var_5 SG SD C1 C6 -60.014 20.000 1
C6C var_6 SD C1 C2 C3 180.000 20.000 3
C6C var_7 SD C1 C6 C5 180.000 20.000 3
C6C var_8 C1 C6 C5 C4 60.000 20.000 3
C6C var_9 C6 C5 C4 C3 -60.000 20.000 3
C6C var_10 C5 C4 C3 C2 60.000 20.000 3
C6C var_11 C4 C3 C2 C1 -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
C6C chir_01 CA N C CB positiv
C6C chir_02 C1 SD C2 C6 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
C6C plan-1 N 0.020
C6C plan-1 CA 0.020
C6C plan-1 HN1 0.020
C6C plan-1 HN2 0.020
C6C plan-2 C 0.020
C6C plan-2 CA 0.020
C6C plan-2 O 0.020
C6C plan-2 OXT 0.020
# ------------------------------------------------------
|
