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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
MPE MPE '(1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIM' non-polymer 31 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPE
#
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
MPE O8 O OC -0.500 0.000 0.000 0.000
MPE C7 C C 0.000 -0.822 -0.834 0.441
MPE O9 O OC -0.500 -0.418 -1.832 1.077
MPE C6 C CH1 0.000 -2.297 -0.633 0.207
MPE H6 H H 0.000 -2.795 -1.612 0.154
MPE N5 N NH1 0.000 -2.500 0.087 -1.056
MPE H5 H H 0.000 -2.551 1.089 -1.177
MPE O4 O O2 0.000 -2.613 -0.926 -2.105
MPE C3 C CH2 0.000 -2.810 -0.227 -3.335
MPE H31 H H 0.000 -1.957 0.430 -3.520
MPE H32 H H 0.000 -3.721 0.371 -3.271
MPE C2 C CH2 0.000 -2.937 -1.233 -4.480
MPE H21 H H 0.000 -3.789 -1.890 -4.293
MPE H22 H H 0.000 -2.025 -1.831 -4.541
MPE S1 S SH1 0.000 -3.187 -0.345 -6.042
MPE H1 H H 0.000 -3.258 -1.430 -6.809
MPE C10 C CR5 0.000 -2.881 0.166 1.342
MPE C14 C CR56 0.000 -3.452 -0.366 2.581
MPE C13 C CR56 0.000 -3.864 0.750 3.331
MPE N12 N NR15 0.000 -3.568 1.870 2.588
MPE H12 H H 0.000 -3.760 2.849 2.880
MPE C11 C CR15 0.000 -2.983 1.503 1.406
MPE H11 H H 0.000 -2.651 2.189 0.637
MPE C18 C CR16 0.000 -3.624 -1.652 3.095
MPE H18 H H 0.000 -3.301 -2.513 2.524
MPE C17 C CR16 0.000 -4.202 -1.822 4.322
MPE H17 H H 0.000 -4.339 -2.820 4.718
MPE C16 C CR16 0.000 -4.616 -0.723 5.064
MPE H16 H H 0.000 -5.072 -0.873 6.034
MPE C15 C CR16 0.000 -4.451 0.554 4.577
MPE H15 H H 0.000 -4.777 1.405 5.163
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
MPE O8 n/a C7 START
MPE C7 O8 C6 .
MPE O9 C7 . .
MPE C6 C7 C10 .
MPE H6 C6 . .
MPE N5 C6 O4 .
MPE H5 N5 . .
MPE O4 N5 C3 .
MPE C3 O4 C2 .
MPE H31 C3 . .
MPE H32 C3 . .
MPE C2 C3 S1 .
MPE H21 C2 . .
MPE H22 C2 . .
MPE S1 C2 H1 .
MPE H1 S1 . .
MPE C10 C6 C14 .
MPE C14 C10 C18 .
MPE C13 C14 N12 .
MPE N12 C13 C11 .
MPE H12 N12 . .
MPE C11 N12 H11 .
MPE H11 C11 . .
MPE C18 C14 C17 .
MPE H18 C18 . .
MPE C17 C18 C16 .
MPE H17 C17 . .
MPE C16 C17 C15 .
MPE H16 C16 . .
MPE C15 C16 H15 .
MPE H15 C15 . END
MPE C10 C11 . ADD
MPE C13 C15 . 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
MPE O9 C7 deloc 1.250 0.020
MPE C7 O8 deloc 1.250 0.020
MPE C6 C7 single 1.500 0.020
MPE N5 C6 single 1.450 0.020
MPE C10 C6 single 1.480 0.020
MPE H6 C6 single 1.099 0.020
MPE O4 N5 single 1.335 0.020
MPE H5 N5 single 1.010 0.020
MPE C3 O4 single 1.426 0.020
MPE C2 C3 single 1.524 0.020
MPE H31 C3 single 1.092 0.020
MPE H32 C3 single 1.092 0.020
MPE S1 C2 single 1.810 0.020
MPE H21 C2 single 1.092 0.020
MPE H22 C2 single 1.092 0.020
MPE H1 S1 single 1.330 0.020
MPE C10 C11 double 1.387 0.020
MPE C14 C10 single 1.490 0.020
MPE C11 N12 single 1.350 0.020
MPE H11 C11 single 1.083 0.020
MPE N12 C13 single 1.340 0.020
MPE H12 N12 single 1.040 0.020
MPE C13 C15 single 1.390 0.020
MPE C13 C14 double 1.490 0.020
MPE C15 C16 double 1.390 0.020
MPE H15 C15 single 1.083 0.020
MPE C18 C14 single 1.390 0.020
MPE C17 C18 double 1.390 0.020
MPE H18 C18 single 1.083 0.020
MPE C16 C17 single 1.390 0.020
MPE H17 C17 single 1.083 0.020
MPE H16 C16 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
MPE O8 C7 O9 123.000 3.000
MPE O8 C7 C6 118.500 3.000
MPE O9 C7 C6 118.500 3.000
MPE C7 C6 H6 108.810 3.000
MPE C7 C6 N5 111.600 3.000
MPE C7 C6 C10 109.500 3.000
MPE H6 C6 N5 108.550 3.000
MPE H6 C6 C10 109.470 3.000
MPE N5 C6 C10 109.470 3.000
MPE C6 N5 H5 118.500 3.000
MPE C6 N5 O4 120.000 3.000
MPE H5 N5 O4 120.000 3.000
MPE N5 O4 C3 120.000 3.000
MPE O4 C3 H31 109.470 3.000
MPE O4 C3 H32 109.470 3.000
MPE O4 C3 C2 109.470 3.000
MPE H31 C3 H32 107.900 3.000
MPE H31 C3 C2 109.470 3.000
MPE H32 C3 C2 109.470 3.000
MPE C3 C2 H21 109.470 3.000
MPE C3 C2 H22 109.470 3.000
MPE C3 C2 S1 109.470 3.000
MPE H21 C2 H22 107.900 3.000
MPE H21 C2 S1 109.470 3.000
MPE H22 C2 S1 109.470 3.000
MPE C2 S1 H1 96.000 3.000
MPE C6 C10 C14 108.000 3.000
MPE C6 C10 C11 108.000 3.000
MPE C14 C10 C11 108.000 3.000
MPE C10 C14 C13 108.000 3.000
MPE C10 C14 C18 126.000 3.000
MPE C13 C14 C18 120.000 3.000
MPE C14 C13 N12 108.000 3.000
MPE C14 C13 C15 120.000 3.000
MPE N12 C13 C15 132.000 3.000
MPE C13 N12 H12 126.000 3.000
MPE C13 N12 C11 108.000 3.000
MPE H12 N12 C11 126.000 3.000
MPE N12 C11 H11 126.000 3.000
MPE N12 C11 C10 108.000 3.000
MPE H11 C11 C10 126.000 3.000
MPE C14 C18 H18 120.000 3.000
MPE C14 C18 C17 120.000 3.000
MPE H18 C18 C17 120.000 3.000
MPE C18 C17 H17 120.000 3.000
MPE C18 C17 C16 120.000 3.000
MPE H17 C17 C16 120.000 3.000
MPE C17 C16 H16 120.000 3.000
MPE C17 C16 C15 120.000 3.000
MPE H16 C16 C15 120.000 3.000
MPE C16 C15 H15 120.000 3.000
MPE C16 C15 C13 120.000 3.000
MPE H15 C15 C13 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
MPE var_1 O8 C7 C6 C10 -89.999 20.000 3
MPE var_2 C7 C6 N5 O4 89.935 20.000 3
MPE var_3 C6 N5 O4 C3 -179.963 20.000 1
MPE var_4 N5 O4 C3 C2 -179.981 20.000 1
MPE var_5 O4 C3 C2 S1 179.987 20.000 3
MPE var_6 C3 C2 S1 H1 179.987 20.000 1
MPE var_7 C7 C6 C10 C14 -90.263 20.000 1
MPE CONST_1 C6 C10 C11 N12 180.000 0.000 0
MPE CONST_2 C6 C10 C14 C18 0.000 0.000 0
MPE CONST_3 C10 C14 C13 N12 0.000 0.000 0
MPE CONST_4 C14 C13 C15 C16 0.000 0.000 0
MPE CONST_5 C14 C13 N12 C11 0.000 0.000 0
MPE CONST_6 C13 N12 C11 C10 0.000 0.000 0
MPE CONST_7 C10 C14 C18 C17 180.000 0.000 0
MPE CONST_8 C14 C18 C17 C16 0.000 0.000 0
MPE CONST_9 C18 C17 C16 C15 0.000 0.000 0
MPE CONST_10 C17 C16 C15 C13 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
MPE chir_01 C6 C7 N5 C10 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
MPE plan-1 C7 0.020
MPE plan-1 O9 0.020
MPE plan-1 O8 0.020
MPE plan-1 C6 0.020
MPE plan-2 N5 0.020
MPE plan-2 C6 0.020
MPE plan-2 O4 0.020
MPE plan-2 H5 0.020
MPE plan-3 C10 0.020
MPE plan-3 C6 0.020
MPE plan-3 C11 0.020
MPE plan-3 C14 0.020
MPE plan-3 N12 0.020
MPE plan-3 H11 0.020
MPE plan-3 C13 0.020
MPE plan-3 H12 0.020
MPE plan-3 C15 0.020
MPE plan-3 C18 0.020
MPE plan-3 C17 0.020
MPE plan-3 C16 0.020
MPE plan-3 H15 0.020
MPE plan-3 H18 0.020
MPE plan-3 H17 0.020
MPE plan-3 H16 0.020
# ------------------------------------------------------
|
