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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
CHQ CHQ 'CYCLO-(L-HISTIDINE-L-PROLINE) INHIBI' non-polymer 31 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CHQ
#
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
CHQ OP O O 0.000 0.000 0.000 0.000
CHQ CP C C 0.000 -1.028 0.230 0.598
CHQ N N NH1 0.000 -2.217 0.003 0.009
CHQ H H H 0.000 -2.235 -0.386 -0.923
CHQ CAP C CH1 0.000 -0.977 0.766 2.007
CHQ HAP H H 0.000 -0.977 1.865 2.004
CHQ CBP C CH2 0.000 0.261 0.226 2.737
CHQ HBP1 H H 0.000 0.896 1.035 3.104
CHQ HBP2 H H 0.000 0.850 -0.434 2.096
CHQ CGP C CH2 0.000 -0.296 -0.578 3.935
CHQ HGP1 H H 0.000 0.278 -0.419 4.850
CHQ HGP2 H H 0.000 -0.358 -1.649 3.728
CHQ CDP C CH2 0.000 -1.724 0.000 4.110
CHQ HDP1 H H 0.000 -1.730 0.939 4.668
CHQ HDP2 H H 0.000 -2.408 -0.707 4.584
CHQ NP N N 0.000 -2.154 0.247 2.727
CHQ C C C 0.000 -3.354 0.039 2.160
CHQ O O O 0.000 -4.299 -0.343 2.814
CHQ CA C CH1 0.000 -3.483 0.302 0.677
CHQ HA H H 0.000 -3.742 1.357 0.513
CHQ CB C CH2 0.000 -4.585 -0.588 0.098
CHQ HBC1 H H 0.000 -5.530 -0.366 0.597
CHQ HBC2 H H 0.000 -4.327 -1.637 0.259
CHQ CG C CR5 0.000 -4.720 -0.324 -1.379
CHQ ND1 N NR15 0.000 -4.052 -0.965 -2.386
CHQ HD1 H H 0.000 -3.353 -1.727 -2.276
CHQ CD2 C CR15 0.000 -5.527 0.582 -1.962
CHQ HD2 H H 0.000 -6.201 1.257 -1.448
CHQ NE2 N NRD5 0.000 -5.350 0.504 -3.289
CHQ CE1 C CR15 0.000 -4.470 -0.422 -3.551
CHQ HE1 H H 0.000 -4.131 -0.708 -4.539
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
CHQ OP n/a CP START
CHQ CP OP CAP .
CHQ N CP H .
CHQ H N . .
CHQ CAP CP CBP .
CHQ HAP CAP . .
CHQ CBP CAP CGP .
CHQ HBP1 CBP . .
CHQ HBP2 CBP . .
CHQ CGP CBP CDP .
CHQ HGP1 CGP . .
CHQ HGP2 CGP . .
CHQ CDP CGP NP .
CHQ HDP1 CDP . .
CHQ HDP2 CDP . .
CHQ NP CDP C .
CHQ C NP CA .
CHQ O C . .
CHQ CA C CB .
CHQ HA CA . .
CHQ CB CA CG .
CHQ HBC1 CB . .
CHQ HBC2 CB . .
CHQ CG CB CD2 .
CHQ ND1 CG HD1 .
CHQ HD1 ND1 . .
CHQ CD2 CG NE2 .
CHQ HD2 CD2 . .
CHQ NE2 CD2 CE1 .
CHQ CE1 NE2 HE1 .
CHQ HE1 CE1 . END
CHQ N CA . ADD
CHQ ND1 CE1 . ADD
CHQ NP CAP . 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
CHQ N CA single 1.450 0.020
CHQ N CP single 1.330 0.020
CHQ H N single 1.010 0.020
CHQ CA C single 1.500 0.020
CHQ CB CA single 1.524 0.020
CHQ HA CA single 1.099 0.020
CHQ O C double 1.220 0.020
CHQ C NP single 1.330 0.020
CHQ CG CB single 1.510 0.020
CHQ HBC1 CB single 1.092 0.020
CHQ HBC2 CB single 1.092 0.020
CHQ ND1 CE1 single 1.350 0.020
CHQ ND1 CG single 1.340 0.020
CHQ HD1 ND1 single 1.040 0.020
CHQ CE1 NE2 double 1.350 0.020
CHQ HE1 CE1 single 1.083 0.020
CHQ NE2 CD2 single 1.350 0.020
CHQ CD2 CG double 1.387 0.020
CHQ HD2 CD2 single 1.083 0.020
CHQ NP CAP single 1.455 0.020
CHQ NP CDP single 1.455 0.020
CHQ CAP CP single 1.500 0.020
CHQ CBP CAP single 1.524 0.020
CHQ HAP CAP single 1.099 0.020
CHQ CP OP double 1.220 0.020
CHQ CGP CBP single 1.524 0.020
CHQ HBP1 CBP single 1.092 0.020
CHQ HBP2 CBP single 1.092 0.020
CHQ CDP CGP single 1.524 0.020
CHQ HGP1 CGP single 1.092 0.020
CHQ HGP2 CGP single 1.092 0.020
CHQ HDP1 CDP single 1.092 0.020
CHQ HDP2 CDP 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
CHQ OP CP N 123.000 3.000
CHQ OP CP CAP 120.500 3.000
CHQ N CP CAP 116.500 3.000
CHQ CP N H 120.000 3.000
CHQ CP N CA 121.500 3.000
CHQ H N CA 118.500 3.000
CHQ CP CAP HAP 108.810 3.000
CHQ CP CAP CBP 109.470 3.000
CHQ CP CAP NP 111.600 3.000
CHQ HAP CAP CBP 108.340 3.000
CHQ HAP CAP NP 109.470 3.000
CHQ CBP CAP NP 105.000 3.000
CHQ CAP CBP HBP1 109.470 3.000
CHQ CAP CBP HBP2 109.470 3.000
CHQ CAP CBP CGP 111.000 3.000
CHQ HBP1 CBP HBP2 107.900 3.000
CHQ HBP1 CBP CGP 109.470 3.000
CHQ HBP2 CBP CGP 109.470 3.000
CHQ CBP CGP HGP1 109.470 3.000
CHQ CBP CGP HGP2 109.470 3.000
CHQ CBP CGP CDP 111.000 3.000
CHQ HGP1 CGP HGP2 107.900 3.000
CHQ HGP1 CGP CDP 109.470 3.000
CHQ HGP2 CGP CDP 109.470 3.000
CHQ CGP CDP HDP1 109.470 3.000
CHQ CGP CDP HDP2 109.470 3.000
CHQ CGP CDP NP 105.000 3.000
CHQ HDP1 CDP HDP2 107.900 3.000
CHQ HDP1 CDP NP 109.470 3.000
CHQ HDP2 CDP NP 109.470 3.000
CHQ CDP NP C 127.000 3.000
CHQ CDP NP CAP 112.000 3.000
CHQ C NP CAP 121.000 3.000
CHQ NP C O 123.000 3.000
CHQ NP C CA 116.500 3.000
CHQ O C CA 120.500 3.000
CHQ C CA HA 108.810 3.000
CHQ C CA CB 109.470 3.000
CHQ C CA N 111.600 3.000
CHQ HA CA CB 108.340 3.000
CHQ HA CA N 108.550 3.000
CHQ CB CA N 110.000 3.000
CHQ CA CB HBC1 109.470 3.000
CHQ CA CB HBC2 109.470 3.000
CHQ CA CB CG 109.470 3.000
CHQ HBC1 CB HBC2 107.900 3.000
CHQ HBC1 CB CG 109.470 3.000
CHQ HBC2 CB CG 109.470 3.000
CHQ CB CG ND1 126.000 3.000
CHQ CB CG CD2 126.000 3.000
CHQ ND1 CG CD2 108.000 3.000
CHQ CG ND1 HD1 126.000 3.000
CHQ CG ND1 CE1 108.000 3.000
CHQ HD1 ND1 CE1 126.000 3.000
CHQ CG CD2 HD2 126.000 3.000
CHQ CG CD2 NE2 108.000 3.000
CHQ HD2 CD2 NE2 126.000 3.000
CHQ CD2 NE2 CE1 108.000 3.000
CHQ NE2 CE1 HE1 126.000 3.000
CHQ NE2 CE1 ND1 108.000 3.000
CHQ HE1 CE1 ND1 126.000 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
CHQ CONST_1 OP CP N CA 180.000 0.000 0
CHQ var_1 CP N CA C -30.000 20.000 3
CHQ var_2 OP CP CAP CBP -30.000 20.000 3
CHQ var_3 CP CAP CBP CGP -120.000 20.000 3
CHQ var_4 CAP CBP CGP CDP -30.000 20.000 3
CHQ var_5 CBP CGP CDP NP 30.000 20.000 3
CHQ var_6 CGP CDP NP C 150.000 20.000 1
CHQ var_7 CDP NP CAP CP 150.000 20.000 3
CHQ CONST_2 CDP NP C CA 180.000 0.000 0
CHQ var_8 NP C CA CB 150.000 20.000 3
CHQ var_9 C CA CB CG 179.718 20.000 3
CHQ var_10 CA CB CG CD2 -90.349 20.000 2
CHQ CONST_3 CB CG ND1 CE1 180.000 0.000 0
CHQ CONST_4 CG ND1 CE1 NE2 0.000 0.000 0
CHQ CONST_5 CB CG CD2 NE2 180.000 0.000 0
CHQ CONST_6 CG CD2 NE2 CE1 0.000 0.000 0
CHQ CONST_7 CD2 NE2 CE1 ND1 0.000 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
CHQ chir_01 CA N C CB positiv
CHQ chir_02 CAP NP CP CBP 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
CHQ plan-1 N 0.020
CHQ plan-1 CA 0.020
CHQ plan-1 CP 0.020
CHQ plan-1 H 0.020
CHQ plan-2 C 0.020
CHQ plan-2 CA 0.020
CHQ plan-2 O 0.020
CHQ plan-2 NP 0.020
CHQ plan-3 ND1 0.020
CHQ plan-3 CE1 0.020
CHQ plan-3 CG 0.020
CHQ plan-3 HD1 0.020
CHQ plan-3 NE2 0.020
CHQ plan-3 CD2 0.020
CHQ plan-3 HE1 0.020
CHQ plan-3 HD2 0.020
CHQ plan-3 CB 0.020
CHQ plan-4 NP 0.020
CHQ plan-4 C 0.020
CHQ plan-4 CAP 0.020
CHQ plan-4 CDP 0.020
CHQ plan-5 CP 0.020
CHQ plan-5 N 0.020
CHQ plan-5 CAP 0.020
CHQ plan-5 OP 0.020
CHQ plan-5 H 0.020
# ------------------------------------------------------
|
