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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
CDX CDX '(S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BI' non-polymer 35 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDX
#
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
CDX OAH O O 0.000 0.000 0.000 0.000
CDX CAG C C 0.000 -0.856 0.202 0.834
CDX NAN N NH1 0.000 -0.769 -0.388 2.042
CDX HAN H H 0.000 0.008 -1.000 2.247
CDX CAS C C 0.000 -1.711 -0.165 2.977
CDX OAT O O 0.000 -1.621 -0.696 4.063
CDX CAR C CH2 0.000 -2.876 0.740 2.678
CDX HAR2 H H 0.000 -2.612 1.767 2.938
CDX HAR1 H H 0.000 -3.739 0.427 3.269
CDX CAF C CH2 0.000 -2.014 1.110 0.516
CDX HAF1 H H 0.000 -2.214 1.080 -0.557
CDX HAF2 H H 0.000 -1.765 2.132 0.811
CDX NAM N NT 0.000 -3.206 0.664 1.250
CDX CAL C CH1 0.000 -4.252 1.666 1.004
CDX HAL H H 0.000 -4.343 1.842 -0.077
CDX CAE C CH3 0.000 -3.881 2.974 1.705
CDX HAE3 H H 0.000 -2.901 3.261 1.423
CDX HAE2 H H 0.000 -4.565 3.733 1.423
CDX HAE1 H H 0.000 -3.920 2.837 2.754
CDX CAK C CH2 0.000 -5.585 1.155 1.551
CDX HAK1 H H 0.000 -6.362 1.900 1.368
CDX HAK2 H H 0.000 -5.495 0.981 2.625
CDX NAJ N NT 0.000 -5.941 -0.101 0.877
CDX CAQ C CH2 0.000 -6.192 0.231 -0.530
CDX HAQ2 H H 0.000 -5.264 0.573 -0.993
CDX HAQ1 H H 0.000 -6.940 1.026 -0.587
CDX CAP C C 0.000 -6.698 -0.988 -1.254
CDX OAO O O 0.000 -6.445 -1.141 -2.430
CDX CAD C CH2 0.000 -7.224 -0.535 1.446
CDX HAD1 H H 0.000 -7.953 0.273 1.354
CDX HAD2 H H 0.000 -7.089 -0.783 2.500
CDX CAC C C 0.000 -7.720 -1.748 0.703
CDX OAB O O 0.000 -8.384 -2.580 1.283
CDX NAI N NH1 0.000 -7.429 -1.910 -0.600
CDX HAI H H 0.000 -7.762 -2.728 -1.091
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
CDX OAH n/a CAG START
CDX CAG OAH CAF .
CDX NAN CAG CAS .
CDX HAN NAN . .
CDX CAS NAN CAR .
CDX OAT CAS . .
CDX CAR CAS HAR1 .
CDX HAR2 CAR . .
CDX HAR1 CAR . .
CDX CAF CAG NAM .
CDX HAF1 CAF . .
CDX HAF2 CAF . .
CDX NAM CAF CAL .
CDX CAL NAM CAK .
CDX HAL CAL . .
CDX CAE CAL HAE1 .
CDX HAE3 CAE . .
CDX HAE2 CAE . .
CDX HAE1 CAE . .
CDX CAK CAL NAJ .
CDX HAK1 CAK . .
CDX HAK2 CAK . .
CDX NAJ CAK CAD .
CDX CAQ NAJ CAP .
CDX HAQ2 CAQ . .
CDX HAQ1 CAQ . .
CDX CAP CAQ OAO .
CDX OAO CAP . .
CDX CAD NAJ CAC .
CDX HAD1 CAD . .
CDX HAD2 CAD . .
CDX CAC CAD NAI .
CDX OAB CAC . .
CDX NAI CAC HAI .
CDX HAI NAI . END
CDX CAP NAI . ADD
CDX NAM CAR . 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
CDX OAO CAP double 1.220 0.020
CDX CAP NAI single 1.330 0.020
CDX CAP CAQ single 1.510 0.020
CDX NAI CAC single 1.330 0.020
CDX HAI NAI single 1.010 0.020
CDX OAB CAC double 1.220 0.020
CDX CAC CAD single 1.510 0.020
CDX CAD NAJ single 1.469 0.020
CDX HAD1 CAD single 1.092 0.020
CDX HAD2 CAD single 1.092 0.020
CDX CAQ NAJ single 1.469 0.020
CDX HAQ1 CAQ single 1.092 0.020
CDX HAQ2 CAQ single 1.092 0.020
CDX NAJ CAK single 1.469 0.020
CDX CAK CAL single 1.524 0.020
CDX HAK1 CAK single 1.092 0.020
CDX HAK2 CAK single 1.092 0.020
CDX CAE CAL single 1.524 0.020
CDX CAL NAM single 1.469 0.020
CDX HAL CAL single 1.099 0.020
CDX HAE1 CAE single 1.059 0.020
CDX HAE2 CAE single 1.059 0.020
CDX HAE3 CAE single 1.059 0.020
CDX NAM CAR single 1.469 0.020
CDX NAM CAF single 1.469 0.020
CDX CAR CAS single 1.510 0.020
CDX HAR1 CAR single 1.092 0.020
CDX HAR2 CAR single 1.092 0.020
CDX OAT CAS double 1.220 0.020
CDX CAS NAN single 1.330 0.020
CDX NAN CAG single 1.330 0.020
CDX HAN NAN single 1.010 0.020
CDX CAF CAG single 1.510 0.020
CDX CAG OAH double 1.220 0.020
CDX HAF1 CAF single 1.092 0.020
CDX HAF2 CAF 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
CDX OAH CAG NAN 123.000 3.000
CDX OAH CAG CAF 120.500 3.000
CDX NAN CAG CAF 116.500 3.000
CDX CAG NAN HAN 120.000 3.000
CDX CAG NAN CAS 120.000 3.000
CDX HAN NAN CAS 120.000 3.000
CDX NAN CAS OAT 123.000 3.000
CDX NAN CAS CAR 116.500 3.000
CDX OAT CAS CAR 120.500 3.000
CDX CAS CAR HAR2 109.470 3.000
CDX CAS CAR HAR1 109.470 3.000
CDX CAS CAR NAM 109.500 3.000
CDX HAR2 CAR HAR1 107.900 3.000
CDX HAR2 CAR NAM 109.470 3.000
CDX HAR1 CAR NAM 109.470 3.000
CDX CAG CAF HAF1 109.470 3.000
CDX CAG CAF HAF2 109.470 3.000
CDX CAG CAF NAM 109.500 3.000
CDX HAF1 CAF HAF2 107.900 3.000
CDX HAF1 CAF NAM 109.470 3.000
CDX HAF2 CAF NAM 109.470 3.000
CDX CAF NAM CAL 109.470 3.000
CDX CAF NAM CAR 109.470 3.000
CDX CAL NAM CAR 109.470 3.000
CDX NAM CAL HAL 109.500 3.000
CDX NAM CAL CAE 109.500 3.000
CDX NAM CAL CAK 109.500 3.000
CDX HAL CAL CAE 108.340 3.000
CDX HAL CAL CAK 108.340 3.000
CDX CAE CAL CAK 111.000 3.000
CDX CAL CAE HAE3 109.470 3.000
CDX CAL CAE HAE2 109.470 3.000
CDX CAL CAE HAE1 109.470 3.000
CDX HAE3 CAE HAE2 109.470 3.000
CDX HAE3 CAE HAE1 109.470 3.000
CDX HAE2 CAE HAE1 109.470 3.000
CDX CAL CAK HAK1 109.470 3.000
CDX CAL CAK HAK2 109.470 3.000
CDX CAL CAK NAJ 109.500 3.000
CDX HAK1 CAK HAK2 107.900 3.000
CDX HAK1 CAK NAJ 109.470 3.000
CDX HAK2 CAK NAJ 109.470 3.000
CDX CAK NAJ CAQ 109.470 3.000
CDX CAK NAJ CAD 109.470 3.000
CDX CAQ NAJ CAD 109.470 3.000
CDX NAJ CAQ HAQ2 109.470 3.000
CDX NAJ CAQ HAQ1 109.470 3.000
CDX NAJ CAQ CAP 109.500 3.000
CDX HAQ2 CAQ HAQ1 107.900 3.000
CDX HAQ2 CAQ CAP 109.470 3.000
CDX HAQ1 CAQ CAP 109.470 3.000
CDX CAQ CAP OAO 120.500 3.000
CDX CAQ CAP NAI 116.500 3.000
CDX OAO CAP NAI 123.000 3.000
CDX NAJ CAD HAD1 109.470 3.000
CDX NAJ CAD HAD2 109.470 3.000
CDX NAJ CAD CAC 109.500 3.000
CDX HAD1 CAD HAD2 107.900 3.000
CDX HAD1 CAD CAC 109.470 3.000
CDX HAD2 CAD CAC 109.470 3.000
CDX CAD CAC OAB 120.500 3.000
CDX CAD CAC NAI 116.500 3.000
CDX OAB CAC NAI 123.000 3.000
CDX CAC NAI HAI 120.000 3.000
CDX CAC NAI CAP 120.000 3.000
CDX HAI NAI CAP 120.000 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
CDX CONST_1 OAH CAG NAN CAS 180.000 0.000 0
CDX CONST_2 CAG NAN CAS CAR 0.000 0.000 0
CDX var_1 NAN CAS CAR NAM 30.000 20.000 3
CDX var_2 OAH CAG CAF NAM 150.000 20.000 3
CDX var_3 CAG CAF NAM CAL 180.000 20.000 1
CDX var_4 CAF NAM CAR CAS -60.000 20.000 1
CDX var_5 CAF NAM CAL CAK 170.971 20.000 1
CDX var_6 NAM CAL CAE HAE1 -67.561 20.000 3
CDX var_7 NAM CAL CAK NAJ -59.964 20.000 3
CDX var_8 CAL CAK NAJ CAD 179.992 20.000 1
CDX var_9 CAK NAJ CAQ CAP 180.000 20.000 1
CDX var_10 NAJ CAQ CAP OAO -150.000 20.000 3
CDX CONST_3 CAQ CAP NAI CAC 0.000 0.000 0
CDX var_11 CAK NAJ CAD CAC 180.000 20.000 1
CDX var_12 NAJ CAD CAC NAI -30.000 20.000 3
CDX CONST_4 CAD CAC NAI CAP 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
CDX chir_01 NAJ CAD CAQ CAK negativ
CDX chir_02 CAL CAK CAE NAM negativ
CDX chir_03 NAM CAL CAR CAF 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
CDX plan-1 CAP 0.020
CDX plan-1 OAO 0.020
CDX plan-1 NAI 0.020
CDX plan-1 CAQ 0.020
CDX plan-1 HAI 0.020
CDX plan-2 NAI 0.020
CDX plan-2 CAP 0.020
CDX plan-2 CAC 0.020
CDX plan-2 HAI 0.020
CDX plan-3 CAC 0.020
CDX plan-3 NAI 0.020
CDX plan-3 OAB 0.020
CDX plan-3 CAD 0.020
CDX plan-3 HAI 0.020
CDX plan-4 CAS 0.020
CDX plan-4 CAR 0.020
CDX plan-4 OAT 0.020
CDX plan-4 NAN 0.020
CDX plan-4 HAN 0.020
CDX plan-5 NAN 0.020
CDX plan-5 CAS 0.020
CDX plan-5 CAG 0.020
CDX plan-5 HAN 0.020
CDX plan-6 CAG 0.020
CDX plan-6 NAN 0.020
CDX plan-6 CAF 0.020
CDX plan-6 OAH 0.020
CDX plan-6 HAN 0.020
# ------------------------------------------------------
|
