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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
ADO ADO 'ADAMANTANONE ' non-polymer 25 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADO
#
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
ADO O2 O O 0.000 0.000 0.000 0.000
ADO C2 C C 0.000 -1.129 0.000 0.429
ADO C3 C CH1 0.000 -2.349 -0.015 -0.480
ADO H3 H H 0.000 -2.052 -0.027 -1.538
ADO C10 C CH2 0.000 -3.164 -1.269 -0.123
ADO H101 H H 0.000 -2.569 -2.159 -0.337
ADO H102 H H 0.000 -4.076 -1.290 -0.723
ADO C7 C CH1 0.000 -3.530 -1.243 1.360
ADO H7 H H 0.000 -4.119 -2.139 1.599
ADO C8 C CH2 0.000 -2.273 -1.229 2.228
ADO H82 H H 0.000 -1.682 -2.123 2.020
ADO H81 H H 0.000 -2.563 -1.222 3.281
ADO C6 C CH2 0.000 -4.371 -0.001 1.657
ADO H61 H H 0.000 -4.646 0.016 2.713
ADO H62 H H 0.000 -5.276 -0.012 1.046
ADO C5 C CH1 0.000 -3.543 1.244 1.324
ADO H5 H H 0.000 -4.143 2.140 1.536
ADO C4 C CH2 0.000 -3.177 1.229 -0.160
ADO H42 H H 0.000 -2.598 2.124 -0.396
ADO H41 H H 0.000 -4.092 1.222 -0.756
ADO C9 C CH2 0.000 -2.287 1.268 2.191
ADO H91 H H 0.000 -2.576 1.289 3.244
ADO H92 H H 0.000 -1.705 2.163 1.957
ADO C1 C CH1 0.000 -1.439 0.019 1.917
ADO H1 H H 0.000 -0.515 0.033 2.511
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
ADO O2 n/a C2 START
ADO C2 O2 C3 .
ADO C3 C2 C10 .
ADO H3 C3 . .
ADO C10 C3 C7 .
ADO H101 C10 . .
ADO H102 C10 . .
ADO C7 C10 C6 .
ADO H7 C7 . .
ADO C8 C7 H81 .
ADO H82 C8 . .
ADO H81 C8 . .
ADO C6 C7 C5 .
ADO H61 C6 . .
ADO H62 C6 . .
ADO C5 C6 C9 .
ADO H5 C5 . .
ADO C4 C5 H41 .
ADO H42 C4 . .
ADO H41 C4 . .
ADO C9 C5 C1 .
ADO H91 C9 . .
ADO H92 C9 . .
ADO C1 C9 H1 .
ADO H1 C1 . END
ADO C1 C2 . ADD
ADO C1 C8 . ADD
ADO C3 C4 . 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
ADO C1 C2 single 1.500 0.020
ADO C1 C8 single 1.524 0.020
ADO C1 C9 single 1.524 0.020
ADO H1 C1 single 1.099 0.020
ADO C3 C2 single 1.500 0.020
ADO C2 O2 double 1.220 0.020
ADO C3 C4 single 1.524 0.020
ADO C10 C3 single 1.524 0.020
ADO H3 C3 single 1.099 0.020
ADO C4 C5 single 1.524 0.020
ADO H41 C4 single 1.092 0.020
ADO H42 C4 single 1.092 0.020
ADO C5 C6 single 1.524 0.020
ADO C9 C5 single 1.524 0.020
ADO H5 C5 single 1.099 0.020
ADO C6 C7 single 1.524 0.020
ADO H61 C6 single 1.092 0.020
ADO H62 C6 single 1.092 0.020
ADO C8 C7 single 1.524 0.020
ADO C7 C10 single 1.524 0.020
ADO H7 C7 single 1.099 0.020
ADO H81 C8 single 1.092 0.020
ADO H82 C8 single 1.092 0.020
ADO H91 C9 single 1.092 0.020
ADO H92 C9 single 1.092 0.020
ADO H101 C10 single 1.092 0.020
ADO H102 C10 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
ADO O2 C2 C3 120.500 3.000
ADO O2 C2 C1 120.500 3.000
ADO C3 C2 C1 120.000 3.000
ADO C2 C3 H3 108.810 3.000
ADO C2 C3 C10 109.470 3.000
ADO C2 C3 C4 109.470 3.000
ADO H3 C3 C10 108.340 3.000
ADO H3 C3 C4 108.340 3.000
ADO C10 C3 C4 109.470 3.000
ADO C3 C10 H101 109.470 3.000
ADO C3 C10 H102 109.470 3.000
ADO C3 C10 C7 111.000 3.000
ADO H101 C10 H102 107.900 3.000
ADO H101 C10 C7 109.470 3.000
ADO H102 C10 C7 109.470 3.000
ADO C10 C7 H7 108.340 3.000
ADO C10 C7 C8 109.470 3.000
ADO C10 C7 C6 109.470 3.000
ADO H7 C7 C8 108.340 3.000
ADO H7 C7 C6 108.340 3.000
ADO C8 C7 C6 109.470 3.000
ADO C7 C8 H82 109.470 3.000
ADO C7 C8 H81 109.470 3.000
ADO C7 C8 C1 111.000 3.000
ADO H82 C8 H81 107.900 3.000
ADO H82 C8 C1 109.470 3.000
ADO H81 C8 C1 109.470 3.000
ADO C7 C6 H61 109.470 3.000
ADO C7 C6 H62 109.470 3.000
ADO C7 C6 C5 111.000 3.000
ADO H61 C6 H62 107.900 3.000
ADO H61 C6 C5 109.470 3.000
ADO H62 C6 C5 109.470 3.000
ADO C6 C5 H5 108.340 3.000
ADO C6 C5 C4 109.470 3.000
ADO C6 C5 C9 109.470 3.000
ADO H5 C5 C4 108.340 3.000
ADO H5 C5 C9 108.340 3.000
ADO C4 C5 C9 109.470 3.000
ADO C5 C4 H42 109.470 3.000
ADO C5 C4 H41 109.470 3.000
ADO C5 C4 C3 111.000 3.000
ADO H42 C4 H41 107.900 3.000
ADO H42 C4 C3 109.470 3.000
ADO H41 C4 C3 109.470 3.000
ADO C5 C9 H91 109.470 3.000
ADO C5 C9 H92 109.470 3.000
ADO C5 C9 C1 111.000 3.000
ADO H91 C9 H92 107.900 3.000
ADO H91 C9 C1 109.470 3.000
ADO H92 C9 C1 109.470 3.000
ADO C9 C1 H1 108.340 3.000
ADO C9 C1 C2 109.470 3.000
ADO C9 C1 C8 109.470 3.000
ADO C2 C1 C8 109.470 3.000
ADO H1 C1 C2 108.810 3.000
ADO H1 C1 C8 108.340 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
ADO var_1 O2 C2 C3 C10 120.000 20.000 3
ADO var_2 C2 C3 C4 C5 -60.000 20.000 3
ADO var_3 C2 C3 C10 C7 57.169 20.000 3
ADO var_4 C3 C10 C7 C6 60.317 20.000 3
ADO var_5 C10 C7 C8 C1 60.441 20.000 3
ADO var_6 C10 C7 C6 C5 -60.926 20.000 3
ADO var_7 C7 C6 C5 C9 -60.722 20.000 3
ADO var_8 C6 C5 C4 C3 -60.000 20.000 3
ADO var_9 C6 C5 C9 C1 60.000 20.000 3
ADO var_10 C5 C9 C1 C2 60.000 20.000 3
ADO var_11 C9 C1 C2 O2 120.000 20.000 3
ADO var_12 C9 C1 C8 C7 59.100 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
ADO chir_01 C1 C2 C8 C9 positiv
ADO chir_02 C3 C2 C4 C10 positiv
ADO chir_03 C5 C4 C6 C9 negativ
ADO chir_04 C7 C6 C8 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
ADO plan-1 C2 0.020
ADO plan-1 C1 0.000
ADO plan-1 C3 0.000
ADO plan-1 O2 0.000
# ------------------------------------------------------
|
