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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
MYT MYT 'METYRAPONE ' non-polymer 31 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MYT
#
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
MYT O8 O O 0.000 0.000 0.000 0.000
MYT C7 C C 0.000 -1.114 -0.477 -0.033
MYT C3 C CR6 0.000 -1.949 -0.483 1.179
MYT C2 C CR16 0.000 -3.282 -0.896 1.122
MYT H2 H H 0.000 -3.706 -1.211 0.177
MYT C4 C CR16 0.000 -1.422 -0.065 2.410
MYT H4 H H 0.000 -0.394 0.267 2.491
MYT C5 C CR16 0.000 -2.248 -0.090 3.519
MYT H5 H H 0.000 -1.875 0.223 4.486
MYT C6 C CR16 0.000 -3.556 -0.519 3.379
MYT H6 H H 0.000 -4.205 -0.537 4.246
MYT N1 N NRD6 0.000 -4.026 -0.906 2.208
MYT C10 C CT 0.000 -1.645 -1.065 -1.315
MYT C9 C CH3 0.000 -2.035 -2.525 -1.082
MYT H93 H H 0.000 -2.513 -2.907 -1.947
MYT H92 H H 0.000 -1.166 -3.096 -0.879
MYT H91 H H 0.000 -2.698 -2.588 -0.258
MYT C11 C CH3 0.000 -0.564 -0.992 -2.394
MYT H113 H H 0.000 0.259 -1.598 -2.114
MYT H112 H H 0.000 -0.958 -1.338 -3.315
MYT H111 H H 0.000 -0.241 0.011 -2.505
MYT C12 C CR6 0.000 -2.854 -0.285 -1.761
MYT C17 C CR16 0.000 -3.617 -0.728 -2.831
MYT H17 H H 0.000 -3.357 -1.636 -3.360
MYT C16 C CR16 0.000 -4.722 0.020 -3.207
MYT H16 H H 0.000 -5.342 -0.296 -4.037
MYT C15 C CR16 0.000 -5.023 1.174 -2.509
MYT H15 H H 0.000 -5.884 1.764 -2.797
MYT N14 N NRD6 0.000 -4.274 1.564 -1.497
MYT C13 C CR16 0.000 -3.220 0.874 -1.108
MYT H13 H H 0.000 -2.634 1.221 -0.266
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
MYT O8 n/a C7 START
MYT C7 O8 C10 .
MYT C3 C7 C4 .
MYT C2 C3 H2 .
MYT H2 C2 . .
MYT C4 C3 C5 .
MYT H4 C4 . .
MYT C5 C4 C6 .
MYT H5 C5 . .
MYT C6 C5 N1 .
MYT H6 C6 . .
MYT N1 C6 . .
MYT C10 C7 C12 .
MYT C9 C10 H91 .
MYT H93 C9 . .
MYT H92 C9 . .
MYT H91 C9 . .
MYT C11 C10 H111 .
MYT H113 C11 . .
MYT H112 C11 . .
MYT H111 C11 . .
MYT C12 C10 C17 .
MYT C17 C12 C16 .
MYT H17 C17 . .
MYT C16 C17 C15 .
MYT H16 C16 . .
MYT C15 C16 N14 .
MYT H15 C15 . .
MYT N14 C15 C13 .
MYT C13 N14 H13 .
MYT H13 C13 . END
MYT N1 C2 . ADD
MYT C12 C13 . 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
MYT N1 C2 double 1.337 0.020
MYT N1 C6 single 1.337 0.020
MYT C2 C3 single 1.390 0.020
MYT H2 C2 single 1.083 0.020
MYT C4 C3 double 1.390 0.020
MYT C3 C7 single 1.500 0.020
MYT C5 C4 single 1.390 0.020
MYT H4 C4 single 1.083 0.020
MYT C6 C5 double 1.390 0.020
MYT H5 C5 single 1.083 0.020
MYT H6 C6 single 1.083 0.020
MYT C7 O8 double 1.220 0.020
MYT C10 C7 single 1.507 0.020
MYT C9 C10 single 1.524 0.020
MYT H91 C9 single 1.059 0.020
MYT H92 C9 single 1.059 0.020
MYT H93 C9 single 1.059 0.020
MYT C11 C10 single 1.524 0.020
MYT C12 C10 single 1.500 0.020
MYT H111 C11 single 1.059 0.020
MYT H112 C11 single 1.059 0.020
MYT H113 C11 single 1.059 0.020
MYT C12 C13 single 1.390 0.020
MYT C17 C12 double 1.390 0.020
MYT C13 N14 double 1.337 0.020
MYT H13 C13 single 1.083 0.020
MYT N14 C15 single 1.337 0.020
MYT C15 C16 double 1.390 0.020
MYT H15 C15 single 1.083 0.020
MYT C16 C17 single 1.390 0.020
MYT H16 C16 single 1.083 0.020
MYT H17 C17 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
MYT O8 C7 C3 120.500 3.000
MYT O8 C7 C10 120.500 3.000
MYT C3 C7 C10 120.000 3.000
MYT C7 C3 C2 120.000 3.000
MYT C7 C3 C4 120.000 3.000
MYT C2 C3 C4 120.000 3.000
MYT C3 C2 H2 120.000 3.000
MYT C3 C2 N1 120.000 3.000
MYT H2 C2 N1 120.000 3.000
MYT C3 C4 H4 120.000 3.000
MYT C3 C4 C5 120.000 3.000
MYT H4 C4 C5 120.000 3.000
MYT C4 C5 H5 120.000 3.000
MYT C4 C5 C6 120.000 3.000
MYT H5 C5 C6 120.000 3.000
MYT C5 C6 H6 120.000 3.000
MYT C5 C6 N1 120.000 3.000
MYT H6 C6 N1 120.000 3.000
MYT C6 N1 C2 120.000 3.000
MYT C7 C10 C9 109.470 3.000
MYT C7 C10 C11 109.470 3.000
MYT C7 C10 C12 109.500 3.000
MYT C9 C10 C11 111.000 3.000
MYT C9 C10 C12 109.500 3.000
MYT C11 C10 C12 109.500 3.000
MYT C10 C9 H93 109.470 3.000
MYT C10 C9 H92 109.470 3.000
MYT C10 C9 H91 109.470 3.000
MYT H93 C9 H92 109.470 3.000
MYT H93 C9 H91 109.470 3.000
MYT H92 C9 H91 109.470 3.000
MYT C10 C11 H113 109.470 3.000
MYT C10 C11 H112 109.470 3.000
MYT C10 C11 H111 109.470 3.000
MYT H113 C11 H112 109.470 3.000
MYT H113 C11 H111 109.470 3.000
MYT H112 C11 H111 109.470 3.000
MYT C10 C12 C17 120.000 3.000
MYT C10 C12 C13 120.000 3.000
MYT C17 C12 C13 120.000 3.000
MYT C12 C17 H17 120.000 3.000
MYT C12 C17 C16 120.000 3.000
MYT H17 C17 C16 120.000 3.000
MYT C17 C16 H16 120.000 3.000
MYT C17 C16 C15 120.000 3.000
MYT H16 C16 C15 120.000 3.000
MYT C16 C15 H15 120.000 3.000
MYT C16 C15 N14 120.000 3.000
MYT H15 C15 N14 120.000 3.000
MYT C15 N14 C13 120.000 3.000
MYT N14 C13 H13 120.000 3.000
MYT N14 C13 C12 120.000 3.000
MYT H13 C13 C12 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
MYT var_1 O8 C7 C3 C4 -6.539 20.000 1
MYT CONST_1 C7 C3 C2 N1 180.000 0.000 0
MYT CONST_2 C7 C3 C4 C5 180.000 0.000 0
MYT CONST_3 C3 C4 C5 C6 0.000 0.000 0
MYT CONST_4 C4 C5 C6 N1 0.000 0.000 0
MYT CONST_5 C5 C6 N1 C2 0.000 0.000 0
MYT CONST_6 C6 N1 C2 C3 0.000 0.000 0
MYT var_2 O8 C7 C10 C12 -117.402 20.000 1
MYT var_3 C7 C10 C9 H91 53.403 20.000 1
MYT var_4 C7 C10 C11 H111 -55.824 20.000 1
MYT var_5 C7 C10 C12 C17 -172.345 20.000 1
MYT CONST_7 C10 C12 C13 N14 180.000 0.000 0
MYT CONST_8 C10 C12 C17 C16 180.000 0.000 0
MYT CONST_9 C12 C17 C16 C15 0.000 0.000 0
MYT CONST_10 C17 C16 C15 N14 0.000 0.000 0
MYT CONST_11 C16 C15 N14 C13 0.000 0.000 0
MYT CONST_12 C15 N14 C13 C12 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
MYT chir_01 C10 C7 C9 C11 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
MYT plan-1 N1 0.020
MYT plan-1 C2 0.020
MYT plan-1 C6 0.020
MYT plan-1 C3 0.020
MYT plan-1 C4 0.020
MYT plan-1 C5 0.020
MYT plan-1 H2 0.020
MYT plan-1 C7 0.020
MYT plan-1 H4 0.020
MYT plan-1 H5 0.020
MYT plan-1 H6 0.020
MYT plan-2 C7 0.020
MYT plan-2 C3 0.020
MYT plan-2 O8 0.020
MYT plan-2 C10 0.020
MYT plan-3 C12 0.020
MYT plan-3 C10 0.020
MYT plan-3 C13 0.020
MYT plan-3 C17 0.020
MYT plan-3 N14 0.020
MYT plan-3 C15 0.020
MYT plan-3 C16 0.020
MYT plan-3 H13 0.020
MYT plan-3 H15 0.020
MYT plan-3 H16 0.020
MYT plan-3 H17 0.020
# ------------------------------------------------------
|
