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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
VRG VRG '"N~2~-acetyl-N~5~-[N-(methylcarbamoy' non-polymer 72 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VRG
#
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
VRG OXT O OC -0.500 0.000 0.000 0.000
VRG C C C 0.000 -1.084 -0.604 0.161
VRG O O OC -0.500 -1.430 -1.493 -0.649
VRG CA C CH1 0.000 -1.972 -0.261 1.329
VRG HA H H 0.000 -2.263 0.797 1.269
VRG CB C CH2 0.000 -1.215 -0.508 2.635
VRG HB H H 0.000 -0.276 0.050 2.622
VRG HBA H H 0.000 -1.003 -1.574 2.735
VRG CG C C 0.000 -2.057 -0.050 3.798
VRG OD2 O OC -0.500 -1.624 -0.161 4.966
VRG OD1 O OC -0.500 -3.189 0.443 3.595
VRG N N NH1 0.000 -3.172 -1.101 1.293
VRG HN H H 0.000 -3.205 -1.956 1.829
VRG CBG C C 0.000 -4.231 -0.733 0.546
VRG OAI O O 0.000 -4.191 0.295 -0.098
VRG CBL C CH1 0.000 -5.464 -1.596 0.509
VRG HBL H H 0.000 -5.876 -1.691 1.524
VRG CAV C CH2 0.000 -5.100 -2.983 -0.025
VRG HAV H H 0.000 -4.291 -3.403 0.576
VRG HAVA H H 0.000 -4.775 -2.899 -1.064
VRG CBI C CR6 0.000 -6.306 -3.885 0.054
VRG CAP C CR16 0.000 -7.183 -3.960 -1.011
VRG HAP H H 0.000 -7.004 -3.371 -1.903
VRG CAN C CR16 0.000 -8.289 -4.786 -0.940
VRG HAN H H 0.000 -8.977 -4.844 -1.774
VRG CAM C CR16 0.000 -8.517 -5.538 0.198
VRG HAM H H 0.000 -9.384 -6.185 0.254
VRG CAO C CR16 0.000 -7.639 -5.465 1.263
VRG HAO H H 0.000 -7.819 -6.052 2.154
VRG CAQ C CR16 0.000 -6.531 -4.641 1.189
VRG HAQ H H 0.000 -5.839 -4.588 2.021
VRG NBM N N 0.000 -6.466 -0.983 -0.368
VRG CAC C CH3 0.000 -6.155 -0.749 -1.781
VRG HACB H H 0.000 -5.469 -1.483 -2.120
VRG HACA H H 0.000 -7.044 -0.807 -2.355
VRG HAC H H 0.000 -5.725 0.213 -1.895
VRG CBH C C 0.000 -7.670 -0.635 0.124
VRG OAJ O O 0.000 -7.926 -0.828 1.294
VRG CBK C CH1 0.000 -8.699 -0.003 -0.778
VRG HBK H H 0.000 -8.679 -0.499 -1.759
VRG NAZ N NH1 0.000 -10.029 -0.153 -0.182
VRG HNAZ H H 0.000 -10.751 -0.655 -0.679
VRG CBB C C 0.000 -10.288 0.378 1.029
VRG CAB C CH3 0.000 -11.656 0.225 1.642
VRG HABB H H 0.000 -11.861 1.058 2.263
VRG HABA H H 0.000 -12.385 0.170 0.875
VRG HAB H H 0.000 -11.687 -0.662 2.222
VRG OAE O O 0.000 -9.420 0.981 1.625
VRG CAT C CH2 0.000 -8.382 1.483 -0.951
VRG HAT H H 0.000 -7.358 1.597 -1.311
VRG HATA H H 0.000 -8.488 1.992 0.010
VRG CAR C CH2 0.000 -9.351 2.096 -1.964
VRG HAR H H 0.000 -10.375 1.981 -1.603
VRG HARA H H 0.000 -9.245 1.585 -2.923
VRG CAS C CH2 0.000 -9.033 3.583 -2.138
VRG HAS H H 0.000 -8.009 3.696 -2.499
VRG HASA H H 0.000 -9.138 4.092 -1.178
VRG NAX N NH1 0.000 -9.962 4.170 -3.108
VRG HNAX H H 0.000 -10.670 3.595 -3.542
VRG CBD C C 0.000 -9.869 5.504 -3.427
VRG NAD N N 0.000 -8.957 6.245 -2.868
VRG HNAD H H 0.000 -8.342 5.872 -2.230
VRG NAY N NH1 0.000 -10.743 6.057 -4.341
VRG HNAY H H 0.000 -11.451 5.482 -4.774
VRG CBF C C 0.000 -10.652 7.365 -4.654
VRG OAH O O 0.000 -9.800 8.057 -4.132
VRG NAW N NH1 0.000 -11.507 7.905 -5.547
VRG HNAW H H 0.000 -12.215 7.331 -5.981
VRG CAA C CH3 0.000 -11.407 9.326 -5.887
VRG HAAB H H 0.000 -12.151 9.575 -6.600
VRG HAAA H H 0.000 -11.547 9.912 -5.015
VRG HAA H H 0.000 -10.450 9.529 -6.295
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
VRG OXT n/a C START
VRG C OXT CA .
VRG O C . .
VRG CA C N .
VRG HA CA . .
VRG CB CA CG .
VRG HB CB . .
VRG HBA CB . .
VRG CG CB OD1 .
VRG OD2 CG . .
VRG OD1 CG . .
VRG N CA CBG .
VRG HN N . .
VRG CBG N CBL .
VRG OAI CBG . .
VRG CBL CBG NBM .
VRG HBL CBL . .
VRG CAV CBL CBI .
VRG HAV CAV . .
VRG HAVA CAV . .
VRG CBI CAV CAP .
VRG CAP CBI CAN .
VRG HAP CAP . .
VRG CAN CAP CAM .
VRG HAN CAN . .
VRG CAM CAN CAO .
VRG HAM CAM . .
VRG CAO CAM CAQ .
VRG HAO CAO . .
VRG CAQ CAO HAQ .
VRG HAQ CAQ . .
VRG NBM CBL CBH .
VRG CAC NBM HAC .
VRG HACB CAC . .
VRG HACA CAC . .
VRG HAC CAC . .
VRG CBH NBM CBK .
VRG OAJ CBH . .
VRG CBK CBH CAT .
VRG HBK CBK . .
VRG NAZ CBK CBB .
VRG HNAZ NAZ . .
VRG CBB NAZ OAE .
VRG CAB CBB HAB .
VRG HABB CAB . .
VRG HABA CAB . .
VRG HAB CAB . .
VRG OAE CBB . .
VRG CAT CBK CAR .
VRG HAT CAT . .
VRG HATA CAT . .
VRG CAR CAT CAS .
VRG HAR CAR . .
VRG HARA CAR . .
VRG CAS CAR NAX .
VRG HAS CAS . .
VRG HASA CAS . .
VRG NAX CAS CBD .
VRG HNAX NAX . .
VRG CBD NAX NAY .
VRG NAD CBD HNAD .
VRG HNAD NAD . .
VRG NAY CBD CBF .
VRG HNAY NAY . .
VRG CBF NAY NAW .
VRG OAH CBF . .
VRG NAW CBF CAA .
VRG HNAW NAW . .
VRG CAA NAW HAA .
VRG HAAB CAA . .
VRG HAAA CAA . .
VRG HAA CAA . END
VRG CBI CAQ . 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
VRG CAA NAW single 1.450 0.020
VRG NAW CBF single 1.330 0.020
VRG OAH CBF double 1.220 0.020
VRG CBF NAY single 1.330 0.020
VRG NAY CBD single 1.330 0.020
VRG NAD CBD double 1.260 0.020
VRG CBD NAX single 1.330 0.020
VRG NAX CAS single 1.450 0.020
VRG CAS CAR single 1.524 0.020
VRG CAR CAT single 1.524 0.020
VRG CAT CBK single 1.524 0.020
VRG NAZ CBK single 1.450 0.020
VRG CBK CBH single 1.500 0.020
VRG CBB NAZ single 1.330 0.020
VRG CAB CBB single 1.500 0.020
VRG OAE CBB double 1.220 0.020
VRG OAJ CBH double 1.220 0.020
VRG CBH NBM single 1.330 0.020
VRG CAC NBM single 1.455 0.020
VRG NBM CBL single 1.455 0.020
VRG CBL CBG single 1.500 0.020
VRG CAV CBL single 1.524 0.020
VRG OAI CBG double 1.220 0.020
VRG CBG N single 1.330 0.020
VRG N CA single 1.450 0.020
VRG CA C single 1.500 0.020
VRG CB CA single 1.524 0.020
VRG C OXT deloc 1.250 0.020
VRG O C deloc 1.250 0.020
VRG CG CB single 1.510 0.020
VRG OD2 CG deloc 1.250 0.020
VRG OD1 CG deloc 1.250 0.020
VRG CBI CAV single 1.511 0.020
VRG CAP CBI double 1.390 0.020
VRG CBI CAQ single 1.390 0.020
VRG CAN CAP single 1.390 0.020
VRG CAM CAN double 1.390 0.020
VRG CAO CAM single 1.390 0.020
VRG CAQ CAO double 1.390 0.020
VRG HAA CAA single 1.059 0.020
VRG HAAA CAA single 1.059 0.020
VRG HAAB CAA single 1.059 0.020
VRG HNAW NAW single 1.010 0.020
VRG HNAY NAY single 1.010 0.020
VRG HNAD NAD single 0.954 0.020
VRG HNAX NAX single 1.010 0.020
VRG HAS CAS single 1.092 0.020
VRG HASA CAS single 1.092 0.020
VRG HAR CAR single 1.092 0.020
VRG HARA CAR single 1.092 0.020
VRG HAT CAT single 1.092 0.020
VRG HATA CAT single 1.092 0.020
VRG HBK CBK single 1.099 0.020
VRG HNAZ NAZ single 1.010 0.020
VRG HAB CAB single 1.059 0.020
VRG HABA CAB single 1.059 0.020
VRG HABB CAB single 1.059 0.020
VRG HAC CAC single 1.059 0.020
VRG HACA CAC single 1.059 0.020
VRG HACB CAC single 1.059 0.020
VRG HBL CBL single 1.099 0.020
VRG HN N single 1.010 0.020
VRG HA CA single 1.099 0.020
VRG HB CB single 1.092 0.020
VRG HBA CB single 1.092 0.020
VRG HAV CAV single 1.092 0.020
VRG HAVA CAV single 1.092 0.020
VRG HAP CAP single 1.083 0.020
VRG HAN CAN single 1.083 0.020
VRG HAM CAM single 1.083 0.020
VRG HAO CAO single 1.083 0.020
VRG HAQ CAQ single 1.083 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
VRG OXT C O 123.000 3.000
VRG OXT C CA 118.500 3.000
VRG O C CA 118.500 3.000
VRG C CA HA 108.810 3.000
VRG C CA CB 109.470 3.000
VRG C CA N 111.600 3.000
VRG HA CA CB 108.340 3.000
VRG HA CA N 108.550 3.000
VRG CB CA N 110.000 3.000
VRG CA CB HB 109.470 3.000
VRG CA CB HBA 109.470 3.000
VRG CA CB CG 109.470 3.000
VRG HB CB HBA 107.900 3.000
VRG HB CB CG 109.470 3.000
VRG HBA CB CG 109.470 3.000
VRG CB CG OD2 118.500 3.000
VRG CB CG OD1 118.500 3.000
VRG OD2 CG OD1 123.000 3.000
VRG CA N HN 118.500 3.000
VRG CA N CBG 121.500 3.000
VRG HN N CBG 120.000 3.000
VRG N CBG OAI 123.000 3.000
VRG N CBG CBL 116.500 3.000
VRG OAI CBG CBL 120.500 3.000
VRG CBG CBL HBL 108.810 3.000
VRG CBG CBL CAV 109.470 3.000
VRG CBG CBL NBM 111.600 3.000
VRG HBL CBL CAV 108.340 3.000
VRG HBL CBL NBM 109.470 3.000
VRG CAV CBL NBM 105.000 3.000
VRG CBL CAV HAV 109.470 3.000
VRG CBL CAV HAVA 109.470 3.000
VRG CBL CAV CBI 109.470 3.000
VRG HAV CAV HAVA 107.900 3.000
VRG HAV CAV CBI 109.470 3.000
VRG HAVA CAV CBI 109.470 3.000
VRG CAV CBI CAP 120.000 3.000
VRG CAV CBI CAQ 120.000 3.000
VRG CAP CBI CAQ 120.000 3.000
VRG CBI CAP HAP 120.000 3.000
VRG CBI CAP CAN 120.000 3.000
VRG HAP CAP CAN 120.000 3.000
VRG CAP CAN HAN 120.000 3.000
VRG CAP CAN CAM 120.000 3.000
VRG HAN CAN CAM 120.000 3.000
VRG CAN CAM HAM 120.000 3.000
VRG CAN CAM CAO 120.000 3.000
VRG HAM CAM CAO 120.000 3.000
VRG CAM CAO HAO 120.000 3.000
VRG CAM CAO CAQ 120.000 3.000
VRG HAO CAO CAQ 120.000 3.000
VRG CAO CAQ HAQ 120.000 3.000
VRG CAO CAQ CBI 120.000 3.000
VRG HAQ CAQ CBI 120.000 3.000
VRG CBL NBM CAC 120.000 3.000
VRG CBL NBM CBH 121.000 3.000
VRG CAC NBM CBH 127.000 3.000
VRG NBM CAC HACB 109.470 3.000
VRG NBM CAC HACA 109.470 3.000
VRG NBM CAC HAC 109.470 3.000
VRG HACB CAC HACA 109.470 3.000
VRG HACB CAC HAC 109.470 3.000
VRG HACA CAC HAC 109.470 3.000
VRG NBM CBH OAJ 123.000 3.000
VRG NBM CBH CBK 116.500 3.000
VRG OAJ CBH CBK 120.500 3.000
VRG CBH CBK HBK 108.810 3.000
VRG CBH CBK NAZ 111.600 3.000
VRG CBH CBK CAT 109.470 3.000
VRG HBK CBK NAZ 108.550 3.000
VRG HBK CBK CAT 108.340 3.000
VRG NAZ CBK CAT 110.000 3.000
VRG CBK NAZ HNAZ 118.500 3.000
VRG CBK NAZ CBB 121.500 3.000
VRG HNAZ NAZ CBB 120.000 3.000
VRG NAZ CBB CAB 116.500 3.000
VRG NAZ CBB OAE 123.000 3.000
VRG CAB CBB OAE 123.000 3.000
VRG CBB CAB HABB 109.470 3.000
VRG CBB CAB HABA 109.470 3.000
VRG CBB CAB HAB 109.470 3.000
VRG HABB CAB HABA 109.470 3.000
VRG HABB CAB HAB 109.470 3.000
VRG HABA CAB HAB 109.470 3.000
VRG CBK CAT HAT 109.470 3.000
VRG CBK CAT HATA 109.470 3.000
VRG CBK CAT CAR 111.000 3.000
VRG HAT CAT HATA 107.900 3.000
VRG HAT CAT CAR 109.470 3.000
VRG HATA CAT CAR 109.470 3.000
VRG CAT CAR HAR 109.470 3.000
VRG CAT CAR HARA 109.470 3.000
VRG CAT CAR CAS 111.000 3.000
VRG HAR CAR HARA 107.900 3.000
VRG HAR CAR CAS 109.470 3.000
VRG HARA CAR CAS 109.470 3.000
VRG CAR CAS HAS 109.470 3.000
VRG CAR CAS HASA 109.470 3.000
VRG CAR CAS NAX 112.000 3.000
VRG HAS CAS HASA 107.900 3.000
VRG HAS CAS NAX 109.470 3.000
VRG HASA CAS NAX 109.470 3.000
VRG CAS NAX HNAX 118.500 3.000
VRG CAS NAX CBD 121.500 3.000
VRG HNAX NAX CBD 120.000 3.000
VRG NAX CBD NAD 120.000 3.000
VRG NAX CBD NAY 120.000 3.000
VRG NAD CBD NAY 120.000 3.000
VRG CBD NAD HNAD 120.000 3.000
VRG CBD NAY HNAY 120.000 3.000
VRG CBD NAY CBF 120.000 3.000
VRG HNAY NAY CBF 120.000 3.000
VRG NAY CBF OAH 123.000 3.000
VRG NAY CBF NAW 120.000 3.000
VRG OAH CBF NAW 123.000 3.000
VRG CBF NAW HNAW 120.000 3.000
VRG CBF NAW CAA 121.500 3.000
VRG HNAW NAW CAA 118.500 3.000
VRG NAW CAA HAAB 109.470 3.000
VRG NAW CAA HAAA 109.470 3.000
VRG NAW CAA HAA 109.470 3.000
VRG HAAB CAA HAAA 109.470 3.000
VRG HAAB CAA HAA 109.470 3.000
VRG HAAA CAA HAA 109.470 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
VRG var_1 OXT C CA N 179.965 20.000 3
VRG var_2 C CA CB CG 174.994 20.000 3
VRG var_3 CA CB CG OD1 0.003 20.000 3
VRG var_4 C CA N CBG -84.989 20.000 3
VRG CONST_1 CA N CBG CBL 180.000 0.000 0
VRG var_5 N CBG CBL NBM -179.982 20.000 3
VRG var_6 CBG CBL CAV CBI 174.998 20.000 3
VRG var_7 CBL CAV CBI CAP 90.056 20.000 2
VRG CONST_2 CAV CBI CAQ CAO 180.000 0.000 0
VRG CONST_3 CAV CBI CAP CAN 180.000 0.000 0
VRG CONST_4 CBI CAP CAN CAM 0.000 0.000 0
VRG CONST_5 CAP CAN CAM CAO 0.000 0.000 0
VRG CONST_6 CAN CAM CAO CAQ 0.000 0.000 0
VRG CONST_7 CAM CAO CAQ CBI 0.000 0.000 0
VRG var_8 CBG CBL NBM CBH -119.983 20.000 3
VRG var_9 CBL NBM CAC HAC -89.979 20.000 1
VRG CONST_8 CBL NBM CBH CBK 180.000 0.000 0
VRG var_10 NBM CBH CBK CAT -80.004 20.000 3
VRG var_11 CBH CBK NAZ CBB 60.011 20.000 3
VRG CONST_9 CBK NAZ CBB OAE 0.000 0.000 0
VRG var_12 NAZ CBB CAB HAB 89.975 20.000 1
VRG var_13 CBH CBK CAT CAR 174.962 20.000 3
VRG var_14 CBK CAT CAR CAS -179.950 20.000 3
VRG var_15 CAT CAR CAS NAX -179.970 20.000 3
VRG var_16 CAR CAS NAX CBD 179.961 20.000 3
VRG CONST_10 CAS NAX CBD NAY 180.000 0.000 0
VRG CONST_11 NAX CBD NAD HNAD 0.000 0.000 0
VRG CONST_12 NAX CBD NAY CBF 180.000 0.000 0
VRG CONST_13 CBD NAY CBF NAW 180.000 0.000 0
VRG CONST_14 NAY CBF NAW CAA 180.000 0.000 0
VRG var_17 CBF NAW CAA HAA 59.942 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
VRG chir_01 CBK CAT NAZ CBH positiv
VRG chir_02 CBL NBM CBG CAV positiv
VRG chir_03 CA N C CB 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
VRG plan-1 CBB 0.020
VRG plan-1 OAE 0.020
VRG plan-1 CAB 0.020
VRG plan-1 NAZ 0.020
VRG plan-1 HNAZ 0.020
VRG plan-2 NAD 0.020
VRG plan-2 CBD 0.020
VRG plan-2 HNAD 0.020
VRG plan-2 NAX 0.020
VRG plan-2 NAY 0.020
VRG plan-2 HNAX 0.020
VRG plan-2 HNAY 0.020
VRG plan-3 NAW 0.020
VRG plan-3 CAA 0.020
VRG plan-3 CBF 0.020
VRG plan-3 HNAW 0.020
VRG plan-4 NAX 0.020
VRG plan-4 CAS 0.020
VRG plan-4 CBD 0.020
VRG plan-4 HNAX 0.020
VRG plan-5 NAY 0.020
VRG plan-5 CBD 0.020
VRG plan-5 CBF 0.020
VRG plan-5 HNAY 0.020
VRG plan-6 NAZ 0.020
VRG plan-6 CBB 0.020
VRG plan-6 CBK 0.020
VRG plan-6 HNAZ 0.020
VRG plan-7 CBF 0.020
VRG plan-7 OAH 0.020
VRG plan-7 NAW 0.020
VRG plan-7 NAY 0.020
VRG plan-7 HNAW 0.020
VRG plan-7 HNAY 0.020
VRG plan-8 CBH 0.020
VRG plan-8 OAJ 0.020
VRG plan-8 CBK 0.020
VRG plan-8 NBM 0.020
VRG plan-9 NBM 0.020
VRG plan-9 CBH 0.020
VRG plan-9 CAC 0.020
VRG plan-9 CBL 0.020
VRG plan-10 CBG 0.020
VRG plan-10 CBL 0.020
VRG plan-10 OAI 0.020
VRG plan-10 N 0.020
VRG plan-10 HN 0.020
VRG plan-11 CBI 0.020
VRG plan-11 CAV 0.020
VRG plan-11 CAQ 0.020
VRG plan-11 CAP 0.020
VRG plan-11 CAO 0.020
VRG plan-11 CAM 0.020
VRG plan-11 CAN 0.020
VRG plan-11 HAQ 0.020
VRG plan-11 HAO 0.020
VRG plan-11 HAM 0.020
VRG plan-11 HAN 0.020
VRG plan-11 HAP 0.020
VRG plan-12 N 0.020
VRG plan-12 CBG 0.020
VRG plan-12 CA 0.020
VRG plan-12 HN 0.020
VRG plan-13 C 0.020
VRG plan-13 CA 0.020
VRG plan-13 O 0.020
VRG plan-13 OXT 0.020
VRG plan-14 CG 0.020
VRG plan-14 CB 0.020
VRG plan-14 OD1 0.020
VRG plan-14 OD2 0.020
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