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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
MXD MXD '6-PIPERIDIN-1-YLPYRIMIDINE-2,4-DIAMI' non-polymer 30 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MXD
#
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
MXD OAN O O -1.000 0.000 0.000 0.000
MXD NAC N NR6 1.000 -1.413 0.047 0.070
MXD CAE C CR6 0.000 -2.024 1.216 0.249
MXD NAO N NH2 0.000 -1.286 2.386 0.359
MXD HAO2 H H 0.000 -0.271 2.364 0.309
MXD HAO1 H H 0.000 -1.750 3.280 0.490
MXD CAA C CR6 0.000 -2.110 -1.075 -0.030
MXD NAM N NH2 0.000 -1.438 -2.274 -0.209
MXD HAM2 H H 0.000 -0.424 -2.296 -0.258
MXD HAM1 H H 0.000 -1.952 -3.147 -0.292
MXD NAB N NRD6 0.000 -3.434 -1.080 0.030
MXD CAD C CR6 0.000 -4.113 0.052 0.201
MXD CAF C CR16 0.000 -3.414 1.250 0.316
MXD HAF H H 0.000 -3.939 2.187 0.455
MXD NAI N NT 0.000 -5.500 0.038 0.263
MXD CAK C CH2 0.000 -5.981 0.768 -0.914
MXD HAK1 H H 0.000 -5.620 0.274 -1.818
MXD HAK2 H H 0.000 -5.602 1.792 -0.883
MXD CAL C CH2 0.000 -7.511 0.789 -0.919
MXD HAL1 H H 0.000 -7.866 1.353 -1.784
MXD HAL2 H H 0.000 -7.873 1.261 -0.004
MXD CAJ C CH2 0.000 -8.034 -0.648 -0.996
MXD HAJ1 H H 0.000 -7.738 -1.098 -1.946
MXD HAJ2 H H 0.000 -9.124 -0.647 -0.919
MXD CAH C CH2 0.000 -7.440 -1.457 0.161
MXD HAH1 H H 0.000 -7.743 -2.502 0.071
MXD HAH2 H H 0.000 -7.800 -1.056 1.111
MXD CAG C CH2 0.000 -5.913 -1.360 0.110
MXD HAG2 H H 0.000 -5.560 -1.743 -0.850
MXD HAG1 H H 0.000 -5.487 -1.958 0.918
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
MXD OAN n/a NAC START
MXD NAC OAN CAA .
MXD CAE NAC NAO .
MXD NAO CAE HAO1 .
MXD HAO2 NAO . .
MXD HAO1 NAO . .
MXD CAA NAC NAB .
MXD NAM CAA HAM1 .
MXD HAM2 NAM . .
MXD HAM1 NAM . .
MXD NAB CAA CAD .
MXD CAD NAB NAI .
MXD CAF CAD HAF .
MXD HAF CAF . .
MXD NAI CAD CAK .
MXD CAK NAI CAL .
MXD HAK1 CAK . .
MXD HAK2 CAK . .
MXD CAL CAK CAJ .
MXD HAL1 CAL . .
MXD HAL2 CAL . .
MXD CAJ CAL CAH .
MXD HAJ1 CAJ . .
MXD HAJ2 CAJ . .
MXD CAH CAJ CAG .
MXD HAH1 CAH . .
MXD HAH2 CAH . .
MXD CAG CAH HAG1 .
MXD HAG2 CAG . .
MXD HAG1 CAG . END
MXD CAE CAF . ADD
MXD NAI CAG . 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
MXD NAO CAE single 1.355 0.020
MXD HAO1 NAO single 1.010 0.020
MXD HAO2 NAO single 1.010 0.020
MXD CAE CAF double 1.390 0.020
MXD CAE NAC single 1.410 0.020
MXD CAF CAD single 1.390 0.020
MXD HAF CAF single 1.083 0.020
MXD NAC OAN single 1.240 0.020
MXD CAA NAC double 1.337 0.020
MXD NAM CAA single 1.355 0.020
MXD NAB CAA single 1.350 0.020
MXD HAM1 NAM single 1.010 0.020
MXD HAM2 NAM single 1.010 0.020
MXD CAD NAB double 1.350 0.020
MXD NAI CAD single 1.405 0.020
MXD NAI CAG single 1.469 0.020
MXD CAK NAI single 1.469 0.020
MXD CAG CAH single 1.524 0.020
MXD HAG1 CAG single 1.092 0.020
MXD HAG2 CAG single 1.092 0.020
MXD CAL CAK single 1.524 0.020
MXD HAK1 CAK single 1.092 0.020
MXD HAK2 CAK single 1.092 0.020
MXD CAJ CAL single 1.524 0.020
MXD HAL1 CAL single 1.092 0.020
MXD HAL2 CAL single 1.092 0.020
MXD CAH CAJ single 1.524 0.020
MXD HAJ1 CAJ single 1.092 0.020
MXD HAJ2 CAJ single 1.092 0.020
MXD HAH1 CAH single 1.092 0.020
MXD HAH2 CAH 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
MXD OAN NAC CAE 120.000 3.000
MXD OAN NAC CAA 120.000 3.000
MXD CAE NAC CAA 120.000 3.000
MXD NAC CAE NAO 120.000 3.000
MXD NAC CAE CAF 120.000 3.000
MXD NAO CAE CAF 120.000 3.000
MXD CAE NAO HAO2 120.000 3.000
MXD CAE NAO HAO1 120.000 3.000
MXD HAO2 NAO HAO1 120.000 3.000
MXD NAC CAA NAM 120.000 3.000
MXD NAC CAA NAB 120.000 3.000
MXD NAM CAA NAB 120.000 3.000
MXD CAA NAM HAM2 120.000 3.000
MXD CAA NAM HAM1 120.000 3.000
MXD HAM2 NAM HAM1 120.000 3.000
MXD CAA NAB CAD 120.000 3.000
MXD NAB CAD CAF 120.000 3.000
MXD NAB CAD NAI 120.000 3.000
MXD CAF CAD NAI 120.000 3.000
MXD CAD CAF HAF 120.000 3.000
MXD CAD CAF CAE 120.000 3.000
MXD HAF CAF CAE 120.000 3.000
MXD CAD NAI CAK 109.500 3.000
MXD CAD NAI CAG 109.500 3.000
MXD CAK NAI CAG 109.470 3.000
MXD NAI CAK HAK1 109.470 3.000
MXD NAI CAK HAK2 109.470 3.000
MXD NAI CAK CAL 109.470 3.000
MXD HAK1 CAK HAK2 107.900 3.000
MXD HAK1 CAK CAL 109.470 3.000
MXD HAK2 CAK CAL 109.470 3.000
MXD CAK CAL HAL1 109.470 3.000
MXD CAK CAL HAL2 109.470 3.000
MXD CAK CAL CAJ 111.000 3.000
MXD HAL1 CAL HAL2 107.900 3.000
MXD HAL1 CAL CAJ 109.470 3.000
MXD HAL2 CAL CAJ 109.470 3.000
MXD CAL CAJ HAJ1 109.470 3.000
MXD CAL CAJ HAJ2 109.470 3.000
MXD CAL CAJ CAH 111.000 3.000
MXD HAJ1 CAJ HAJ2 107.900 3.000
MXD HAJ1 CAJ CAH 109.470 3.000
MXD HAJ2 CAJ CAH 109.470 3.000
MXD CAJ CAH HAH1 109.470 3.000
MXD CAJ CAH HAH2 109.470 3.000
MXD CAJ CAH CAG 111.000 3.000
MXD HAH1 CAH HAH2 107.900 3.000
MXD HAH1 CAH CAG 109.470 3.000
MXD HAH2 CAH CAG 109.470 3.000
MXD CAH CAG HAG2 109.470 3.000
MXD CAH CAG HAG1 109.470 3.000
MXD CAH CAG NAI 109.470 3.000
MXD HAG2 CAG HAG1 107.900 3.000
MXD HAG2 CAG NAI 109.470 3.000
MXD HAG1 CAG NAI 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
MXD CONST_1 OAN NAC CAE NAO 0.000 0.000 0
MXD CONST_2 NAC CAE CAF CAD 0.000 0.000 0
MXD CONST_3 NAC CAE NAO HAO1 179.689 0.000 0
MXD CONST_4 OAN NAC CAA NAB 180.000 0.000 0
MXD CONST_5 NAC CAA NAM HAM1 -179.755 0.000 0
MXD CONST_6 NAC CAA NAB CAD 0.000 0.000 0
MXD CONST_7 CAA NAB CAD NAI 180.000 0.000 0
MXD CONST_8 NAB CAD CAF CAE 0.000 0.000 0
MXD var_1 NAB CAD NAI CAK -114.559 20.000 1
MXD var_2 CAD NAI CAG CAH 180.000 20.000 1
MXD var_3 CAD NAI CAK CAL 180.000 20.000 1
MXD var_4 NAI CAK CAL CAJ -60.000 20.000 3
MXD var_5 CAK CAL CAJ CAH 60.000 20.000 3
MXD var_6 CAL CAJ CAH CAG -60.000 20.000 3
MXD var_7 CAJ CAH CAG NAI 60.000 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
MXD chir_01 NAI CAD CAG CAK 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
MXD plan-1 NAO 0.020
MXD plan-1 CAE 0.020
MXD plan-1 HAO1 0.020
MXD plan-1 HAO2 0.020
MXD plan-2 CAE 0.020
MXD plan-2 NAO 0.020
MXD plan-2 CAF 0.020
MXD plan-2 NAC 0.020
MXD plan-2 CAA 0.020
MXD plan-2 NAB 0.020
MXD plan-2 CAD 0.020
MXD plan-2 HAF 0.020
MXD plan-2 OAN 0.020
MXD plan-2 NAM 0.020
MXD plan-2 NAI 0.020
MXD plan-2 HAO2 0.020
MXD plan-2 HAO1 0.020
MXD plan-2 HAM2 0.020
MXD plan-2 HAM1 0.020
MXD plan-3 NAM 0.020
MXD plan-3 CAA 0.020
MXD plan-3 HAM1 0.020
MXD plan-3 HAM2 0.020
# ------------------------------------------------------
|
