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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
TOR TOR '. ' non-polymer 43 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TOR
#
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
TOR OAI O OS 0.000 0.000 0.000 0.000
TOR SAO S ST 0.000 -0.588 -0.554 -1.169
TOR OAS O OS 0.000 -0.131 -0.260 -2.483
TOR NAP N NH2 0.000 -0.503 -2.199 -1.002
TOR HNAA H H 0.000 -1.210 -2.707 -0.472
TOR HNAP H H 0.000 0.256 -2.729 -1.427
TOR OAN O O2 0.000 -2.060 -0.171 -1.132
TOR CAM C CH2 0.000 -2.640 -0.219 0.174
TOR HAM H H 0.000 -2.110 0.472 0.832
TOR HAMA H H 0.000 -2.558 -1.233 0.571
TOR CAL C CT 0.000 -4.115 0.181 0.092
TOR OAR O O2 0.000 -4.211 1.525 -0.397
TOR CAK C CH1 0.000 -4.696 0.262 1.509
TOR HAK H H 0.000 -4.356 -0.564 2.151
TOR OAQ O O2 0.000 -4.173 1.553 1.938
TOR CAU C CT 0.000 -4.249 2.377 0.760
TOR CAV C CH3 0.000 -3.059 3.339 0.728
TOR HAVB H H 0.000 -2.155 2.786 0.733
TOR HAVA H H 0.000 -3.104 3.930 -0.150
TOR HAV H H 0.000 -3.090 3.970 1.579
TOR CAT C CH3 0.000 -5.555 3.173 0.770
TOR HATB H H 0.000 -6.336 2.578 0.374
TOR HATA H H 0.000 -5.793 3.450 1.765
TOR HAT H H 0.000 -5.443 4.046 0.180
TOR OAH O O2 0.000 -4.793 -0.753 -0.721
TOR CAC C CH2 0.000 -6.193 -0.521 -0.864
TOR HAC H H 0.000 -6.618 -1.289 -1.513
TOR HACA H H 0.000 -6.348 0.461 -1.316
TOR CAB C CH1 0.000 -6.871 -0.568 0.490
TOR HAB H H 0.000 -7.934 -0.315 0.374
TOR CAG C CH1 0.000 -6.221 0.401 1.492
TOR HAG H H 0.000 -6.550 1.440 1.349
TOR OAA O O2 0.000 -6.752 -1.847 1.125
TOR CAE C CT 0.000 -6.644 -1.592 2.535
TOR OAF O O2 0.000 -6.693 -0.169 2.750
TOR CAJ C CH3 0.000 -5.315 -2.144 3.056
TOR HAJB H H 0.000 -5.431 -3.166 3.309
TOR HAJA H H 0.000 -4.574 -2.049 2.305
TOR HAJ H H 0.000 -5.018 -1.600 3.915
TOR CAD C CH3 0.000 -7.805 -2.264 3.272
TOR HADB H H 0.000 -7.766 -3.311 3.113
TOR HADA H H 0.000 -7.731 -2.063 4.309
TOR HAD H H 0.000 -8.724 -1.886 2.905
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
TOR OAI n/a SAO START
TOR SAO OAI OAN .
TOR OAS SAO . .
TOR NAP SAO HNAP .
TOR HNAA NAP . .
TOR HNAP NAP . .
TOR OAN SAO CAM .
TOR CAM OAN CAL .
TOR HAM CAM . .
TOR HAMA CAM . .
TOR CAL CAM OAH .
TOR OAR CAL . .
TOR CAK CAL OAQ .
TOR HAK CAK . .
TOR OAQ CAK CAU .
TOR CAU OAQ CAT .
TOR CAV CAU HAV .
TOR HAVB CAV . .
TOR HAVA CAV . .
TOR HAV CAV . .
TOR CAT CAU HAT .
TOR HATB CAT . .
TOR HATA CAT . .
TOR HAT CAT . .
TOR OAH CAL CAC .
TOR CAC OAH CAB .
TOR HAC CAC . .
TOR HACA CAC . .
TOR CAB CAC OAA .
TOR HAB CAB . .
TOR CAG CAB HAG .
TOR HAG CAG . .
TOR OAA CAB CAE .
TOR CAE OAA CAD .
TOR OAF CAE . .
TOR CAJ CAE HAJ .
TOR HAJB CAJ . .
TOR HAJA CAJ . .
TOR HAJ CAJ . .
TOR CAD CAE HAD .
TOR HADB CAD . .
TOR HADA CAD . .
TOR HAD CAD . END
TOR CAU OAR . ADD
TOR CAK CAG . ADD
TOR CAG OAF . 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
TOR CAT CAU single 1.524 0.020
TOR CAV CAU single 1.524 0.020
TOR CAU OAR single 1.426 0.020
TOR CAU OAQ single 1.426 0.020
TOR OAR CAL single 1.426 0.020
TOR OAQ CAK single 1.426 0.020
TOR CAK CAG single 1.524 0.020
TOR CAK CAL single 1.524 0.020
TOR CAG OAF single 1.426 0.020
TOR CAG CAB single 1.524 0.020
TOR OAF CAE single 1.426 0.020
TOR CAD CAE single 1.524 0.020
TOR CAJ CAE single 1.524 0.020
TOR CAE OAA single 1.426 0.020
TOR OAA CAB single 1.426 0.020
TOR CAB CAC single 1.524 0.020
TOR CAC OAH single 1.426 0.020
TOR OAH CAL single 1.426 0.020
TOR CAL CAM single 1.524 0.020
TOR CAM OAN single 1.426 0.020
TOR OAN SAO single 1.535 0.020
TOR OAS SAO double 1.436 0.020
TOR SAO OAI double 1.436 0.020
TOR NAP SAO single 1.600 0.020
TOR HAT CAT single 1.059 0.020
TOR HATA CAT single 1.059 0.020
TOR HATB CAT single 1.059 0.020
TOR HAV CAV single 1.059 0.020
TOR HAVA CAV single 1.059 0.020
TOR HAVB CAV single 1.059 0.020
TOR HAK CAK single 1.099 0.020
TOR HAG CAG single 1.099 0.020
TOR HAD CAD single 1.059 0.020
TOR HADA CAD single 1.059 0.020
TOR HADB CAD single 1.059 0.020
TOR HAJ CAJ single 1.059 0.020
TOR HAJA CAJ single 1.059 0.020
TOR HAJB CAJ single 1.059 0.020
TOR HAB CAB single 1.099 0.020
TOR HAC CAC single 1.092 0.020
TOR HACA CAC single 1.092 0.020
TOR HAM CAM single 1.092 0.020
TOR HAMA CAM single 1.092 0.020
TOR HNAP NAP single 1.010 0.020
TOR HNAA NAP 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
TOR OAI SAO OAS 109.500 3.000
TOR OAI SAO NAP 109.500 3.000
TOR OAI SAO OAN 109.500 3.000
TOR OAS SAO NAP 109.500 3.000
TOR OAS SAO OAN 109.500 3.000
TOR NAP SAO OAN 109.500 3.000
TOR SAO NAP HNAA 120.000 3.000
TOR SAO NAP HNAP 120.000 3.000
TOR HNAA NAP HNAP 120.000 3.000
TOR SAO OAN CAM 120.000 3.000
TOR OAN CAM HAM 109.470 3.000
TOR OAN CAM HAMA 109.470 3.000
TOR OAN CAM CAL 109.500 3.000
TOR HAM CAM HAMA 107.900 3.000
TOR HAM CAM CAL 109.470 3.000
TOR HAMA CAM CAL 109.470 3.000
TOR CAM CAL OAR 109.470 3.000
TOR CAM CAL CAK 111.000 3.000
TOR CAM CAL OAH 109.470 3.000
TOR OAR CAL CAK 109.470 3.000
TOR OAR CAL OAH 109.500 3.000
TOR CAK CAL OAH 109.470 3.000
TOR CAL OAR CAU 120.000 3.000
TOR CAL CAK HAK 108.340 3.000
TOR CAL CAK OAQ 109.470 3.000
TOR CAL CAK CAG 111.000 3.000
TOR HAK CAK OAQ 109.470 3.000
TOR HAK CAK CAG 108.340 3.000
TOR OAQ CAK CAG 109.470 3.000
TOR CAK OAQ CAU 111.800 3.000
TOR OAQ CAU CAV 109.470 3.000
TOR OAQ CAU CAT 109.470 3.000
TOR OAQ CAU OAR 109.500 3.000
TOR CAV CAU CAT 111.000 3.000
TOR CAV CAU OAR 109.470 3.000
TOR CAT CAU OAR 109.470 3.000
TOR CAU CAV HAVB 109.470 3.000
TOR CAU CAV HAVA 109.470 3.000
TOR CAU CAV HAV 109.470 3.000
TOR HAVB CAV HAVA 109.470 3.000
TOR HAVB CAV HAV 109.470 3.000
TOR HAVA CAV HAV 109.470 3.000
TOR CAU CAT HATB 109.470 3.000
TOR CAU CAT HATA 109.470 3.000
TOR CAU CAT HAT 109.470 3.000
TOR HATB CAT HATA 109.470 3.000
TOR HATB CAT HAT 109.470 3.000
TOR HATA CAT HAT 109.470 3.000
TOR CAL OAH CAC 111.800 3.000
TOR OAH CAC HAC 109.470 3.000
TOR OAH CAC HACA 109.470 3.000
TOR OAH CAC CAB 109.470 3.000
TOR HAC CAC HACA 107.900 3.000
TOR HAC CAC CAB 109.470 3.000
TOR HACA CAC CAB 109.470 3.000
TOR CAC CAB HAB 108.340 3.000
TOR CAC CAB CAG 111.000 3.000
TOR CAC CAB OAA 109.470 3.000
TOR HAB CAB CAG 108.340 3.000
TOR HAB CAB OAA 109.470 3.000
TOR CAG CAB OAA 109.470 3.000
TOR CAB CAG HAG 108.340 3.000
TOR CAB CAG CAK 111.000 3.000
TOR CAB CAG OAF 109.470 3.000
TOR CAK CAG OAF 109.470 3.000
TOR HAG CAG CAK 108.340 3.000
TOR HAG CAG OAF 109.470 3.000
TOR CAB OAA CAE 111.800 3.000
TOR OAA CAE OAF 109.500 3.000
TOR OAA CAE CAJ 109.470 3.000
TOR OAA CAE CAD 109.470 3.000
TOR OAF CAE CAJ 109.470 3.000
TOR OAF CAE CAD 109.470 3.000
TOR CAJ CAE CAD 111.000 3.000
TOR CAE OAF CAG 111.800 3.000
TOR CAE CAJ HAJB 109.470 3.000
TOR CAE CAJ HAJA 109.470 3.000
TOR CAE CAJ HAJ 109.470 3.000
TOR HAJB CAJ HAJA 109.470 3.000
TOR HAJB CAJ HAJ 109.470 3.000
TOR HAJA CAJ HAJ 109.470 3.000
TOR CAE CAD HADB 109.470 3.000
TOR CAE CAD HADA 109.470 3.000
TOR CAE CAD HAD 109.470 3.000
TOR HADB CAD HADA 109.470 3.000
TOR HADB CAD HAD 109.470 3.000
TOR HADA CAD HAD 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
TOR var_1 OAI SAO NAP HNAP -96.418 20.000 1
TOR var_2 OAI SAO OAN CAM -38.562 20.000 1
TOR var_3 SAO OAN CAM CAL -179.957 20.000 1
TOR var_4 OAN CAM CAL OAH 62.247 20.000 1
TOR var_5 CAM CAL OAR CAU -90.000 20.000 1
TOR var_6 CAM CAL CAK OAQ 90.000 20.000 1
TOR var_7 CAL CAK CAG CAB 30.000 20.000 3
TOR var_8 CAL CAK OAQ CAU 30.000 20.000 1
TOR var_9 CAK OAQ CAU CAT 90.000 20.000 1
TOR var_10 OAQ CAU OAR CAL 0.000 20.000 1
TOR var_11 OAQ CAU CAV HAV -61.238 20.000 1
TOR var_12 OAQ CAU CAT HAT 155.796 20.000 1
TOR var_13 CAM CAL OAH CAC 180.000 20.000 1
TOR var_14 CAL OAH CAC CAB -60.000 20.000 1
TOR var_15 OAH CAC CAB OAA -60.000 20.000 3
TOR var_16 CAC CAB CAG CAK -60.000 20.000 3
TOR var_17 CAB CAG OAF CAE 30.000 20.000 1
TOR var_18 CAC CAB OAA CAE 150.000 20.000 1
TOR var_19 CAB OAA CAE CAD 120.000 20.000 1
TOR var_20 OAA CAE OAF CAG -30.000 20.000 1
TOR var_21 OAA CAE CAJ HAJ 153.714 20.000 1
TOR var_22 OAA CAE CAD HAD -59.163 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
TOR chir_01 CAU CAT CAV OAR positiv
TOR chir_02 CAK OAQ CAG CAL negativ
TOR chir_03 CAG CAK OAF CAB positiv
TOR chir_04 CAE OAF CAD CAJ positiv
TOR chir_05 CAB CAG OAA CAC positiv
TOR chir_06 CAL OAR CAK OAH negativ
TOR chir_07 SAO OAN OAS OAI 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
TOR plan-1 NAP 0.020
TOR plan-1 SAO 0.000
TOR plan-1 HNAP 0.000
TOR plan-1 HNAA 0.000
# ------------------------------------------------------
|
