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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
OIC OIC 'OCTAHYDROINDOLE-2-CARBOXYLIC ACID ' P-peptide 26 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OIC
#
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
OIC OXT O OC -0.500 0.000 0.000 0.000
OIC C C C 0.000 -1.184 0.180 0.360
OIC O O OC -0.500 -1.502 1.229 0.964
OIC CA C CH1 0.000 -2.229 -0.866 0.068
OIC HA H H 0.000 -1.810 -1.870 0.227
OIC CB C CH2 0.000 -2.719 -0.726 -1.387
OIC HB2 H H 0.000 -2.573 -1.648 -1.953
OIC HB3 H H 0.000 -2.221 0.098 -1.902
OIC CG C CH1 0.000 -4.239 -0.423 -1.270
OIC HG H H 0.000 -4.822 -0.886 -2.078
OIC C4 C CH2 0.000 -4.382 1.101 -1.247
OIC H41 H H 0.000 -4.232 1.483 -2.260
OIC H42 H H 0.000 -3.617 1.516 -0.587
OIC C5 C CH2 0.000 -5.764 1.510 -0.747
OIC H51 H H 0.000 -6.535 1.064 -1.379
OIC H52 H H 0.000 -5.861 2.597 -0.770
OIC C6 C CH2 0.000 -5.929 1.010 0.692
OIC H61 H H 0.000 -6.890 1.339 1.094
OIC H62 H H 0.000 -5.122 1.398 1.317
OIC C7 C CH2 0.000 -5.877 -0.518 0.680
OIC H71 H H 0.000 -6.706 -0.887 0.073
OIC H72 H H 0.000 -5.990 -0.876 1.705
OIC CD C CH1 0.000 -4.572 -1.019 0.111
OIC HD H H 0.000 -4.622 -2.114 0.021
OIC N N NH1 0.000 -3.407 -0.664 0.945
OIC H H H 0.000 -3.411 -0.350 1.905
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
OIC OXT n/a C START
OIC C OXT CA .
OIC O C . .
OIC CA C CB .
OIC HA CA . .
OIC CB CA CG .
OIC HB2 CB . .
OIC HB3 CB . .
OIC CG CB C4 .
OIC HG CG . .
OIC C4 CG C5 .
OIC H41 C4 . .
OIC H42 C4 . .
OIC C5 C4 C6 .
OIC H51 C5 . .
OIC H52 C5 . .
OIC C6 C5 C7 .
OIC H61 C6 . .
OIC H62 C6 . .
OIC C7 C6 CD .
OIC H71 C7 . .
OIC H72 C7 . .
OIC CD C7 N .
OIC HD CD . .
OIC N CD H .
OIC H N . END
OIC N CA . ADD
OIC CG CD . 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
OIC N CA single 1.450 0.020
OIC N CD single 1.450 0.020
OIC H N single 1.010 0.020
OIC CA C single 1.500 0.020
OIC CB CA single 1.524 0.020
OIC HA CA single 1.099 0.020
OIC O C deloc 1.250 0.020
OIC C OXT deloc 1.250 0.020
OIC CG CB single 1.524 0.020
OIC HB2 CB single 1.092 0.020
OIC HB3 CB single 1.092 0.020
OIC CG CD single 1.524 0.020
OIC C4 CG single 1.524 0.020
OIC HG CG single 1.099 0.020
OIC CD C7 single 1.524 0.020
OIC HD CD single 1.099 0.020
OIC C5 C4 single 1.524 0.020
OIC H41 C4 single 1.092 0.020
OIC H42 C4 single 1.092 0.020
OIC C6 C5 single 1.524 0.020
OIC H51 C5 single 1.092 0.020
OIC H52 C5 single 1.092 0.020
OIC C7 C6 single 1.524 0.020
OIC H61 C6 single 1.092 0.020
OIC H62 C6 single 1.092 0.020
OIC H71 C7 single 1.092 0.020
OIC H72 C7 single 1.092 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
OIC OXT C O 123.000 3.000
OIC OXT C CA 118.500 3.000
OIC O C CA 118.500 3.000
OIC C CA HA 108.810 3.000
OIC C CA CB 109.470 3.000
OIC C CA N 111.600 3.000
OIC HA CA CB 108.340 3.000
OIC HA CA N 108.550 3.000
OIC CB CA N 110.000 3.000
OIC CA CB HB2 109.470 3.000
OIC CA CB HB3 109.470 3.000
OIC CA CB CG 111.000 3.000
OIC HB2 CB HB3 107.900 3.000
OIC HB2 CB CG 109.470 3.000
OIC HB3 CB CG 109.470 3.000
OIC CB CG HG 108.340 3.000
OIC CB CG C4 109.470 3.000
OIC CB CG CD 111.000 3.000
OIC HG CG C4 108.340 3.000
OIC HG CG CD 108.340 3.000
OIC C4 CG CD 111.000 3.000
OIC CG C4 H41 109.470 3.000
OIC CG C4 H42 109.470 3.000
OIC CG C4 C5 111.000 3.000
OIC H41 C4 H42 107.900 3.000
OIC H41 C4 C5 109.470 3.000
OIC H42 C4 C5 109.470 3.000
OIC C4 C5 H51 109.470 3.000
OIC C4 C5 H52 109.470 3.000
OIC C4 C5 C6 111.000 3.000
OIC H51 C5 H52 107.900 3.000
OIC H51 C5 C6 109.470 3.000
OIC H52 C5 C6 109.470 3.000
OIC C5 C6 H61 109.470 3.000
OIC C5 C6 H62 109.470 3.000
OIC C5 C6 C7 111.000 3.000
OIC H61 C6 H62 107.900 3.000
OIC H61 C6 C7 109.470 3.000
OIC H62 C6 C7 109.470 3.000
OIC C6 C7 H71 109.470 3.000
OIC C6 C7 H72 109.470 3.000
OIC C6 C7 CD 111.000 3.000
OIC H71 C7 H72 107.900 3.000
OIC H71 C7 CD 109.470 3.000
OIC H72 C7 CD 109.470 3.000
OIC C7 CD HD 108.340 3.000
OIC C7 CD N 110.000 3.000
OIC C7 CD CG 111.000 3.000
OIC HD CD N 108.550 3.000
OIC HD CD CG 108.340 3.000
OIC N CD CG 110.000 3.000
OIC CD N H 118.500 3.000
OIC CD N CA 120.000 3.000
OIC H N CA 118.500 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
OIC var_1 OXT C CA CB -80.992 20.000 3
OIC var_2 C CA CB CG -120.000 20.000 3
OIC var_3 CA CB CG C4 90.000 20.000 3
OIC var_4 CB CG CD C7 150.000 20.000 3
OIC var_5 CB CG C4 C5 -150.000 20.000 3
OIC var_6 CG C4 C5 C6 60.000 20.000 3
OIC var_7 C4 C5 C6 C7 -60.000 20.000 3
OIC var_8 C5 C6 C7 CD 60.000 20.000 3
OIC var_9 C6 C7 CD N 60.000 20.000 3
OIC var_10 C7 CD N CA -150.000 20.000 3
OIC var_11 CD N CA C 150.000 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
OIC chir_01 CA N C CB positiv
OIC chir_02 CG CB CD C4 negativ
OIC chir_03 CD N CG C7 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
OIC plan-1 N 0.020
OIC plan-1 CA 0.020
OIC plan-1 CD 0.020
OIC plan-1 H 0.020
OIC plan-2 C 0.020
OIC plan-2 CA 0.020
OIC plan-2 O 0.020
OIC plan-2 OXT 0.020
# ------------------------------------------------------
|
