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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
ADM ADM 'ADAMANTANE ' non-polymer 26 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADM
#
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
ADM H102 H H 0.000 -0.831 -0.393 1.527
ADM C10 C CH2 0.000 -0.971 -0.088 0.488
ADM H101 H H 0.000 0.002 0.001 0.001
ADM C3 C CH1 0.000 -1.688 1.263 0.445
ADM H3 H H 0.000 -1.082 2.015 0.970
ADM C2 C CH2 0.000 -3.050 1.139 1.128
ADM H22 H H 0.000 -3.561 2.103 1.098
ADM H21 H H 0.000 -2.910 0.834 2.167
ADM C7 C CH1 0.000 -1.815 -1.135 -0.243
ADM H7 H H 0.000 -1.301 -2.106 -0.213
ADM C8 C CH2 0.000 -3.178 -1.259 0.440
ADM H82 H H 0.000 -3.038 -1.566 1.478
ADM H81 H H 0.000 -3.779 -2.007 -0.082
ADM C6 C CH2 0.000 -2.010 -0.706 -1.698
ADM H61 H H 0.000 -2.610 -1.455 -2.220
ADM H62 H H 0.000 -1.037 -0.619 -2.184
ADM C5 C CH1 0.000 -2.727 0.644 -1.740
ADM H5 H H 0.000 -2.867 0.951 -2.786
ADM C4 C CH2 0.000 -1.883 1.691 -1.010
ADM H42 H H 0.000 -2.393 2.656 -1.041
ADM H41 H H 0.000 -0.910 1.779 -1.498
ADM C9 C CH2 0.000 -4.090 0.520 -1.058
ADM H91 H H 0.000 -4.692 -0.226 -1.580
ADM H92 H H 0.000 -4.600 1.485 -1.088
ADM C1 C CH1 0.000 -3.893 0.092 0.398
ADM H1 H H 0.000 -4.872 0.003 0.889
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
ADM H102 n/a C10 START
ADM C10 H102 C7 .
ADM H101 C10 . .
ADM C3 C10 C2 .
ADM H3 C3 . .
ADM C2 C3 H21 .
ADM H22 C2 . .
ADM H21 C2 . .
ADM C7 C10 C6 .
ADM H7 C7 . .
ADM C8 C7 H81 .
ADM H82 C8 . .
ADM H81 C8 . .
ADM C6 C7 C5 .
ADM H61 C6 . .
ADM H62 C6 . .
ADM C5 C6 C9 .
ADM H5 C5 . .
ADM C4 C5 H41 .
ADM H42 C4 . .
ADM H41 C4 . .
ADM C9 C5 C1 .
ADM H91 C9 . .
ADM H92 C9 . .
ADM C1 C9 H1 .
ADM H1 C1 . END
ADM C1 C2 . ADD
ADM C1 C8 . ADD
ADM 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
ADM C1 C2 single 1.524 0.020
ADM C1 C8 single 1.524 0.020
ADM C1 C9 single 1.524 0.020
ADM H1 C1 single 1.099 0.020
ADM C2 C3 single 1.524 0.020
ADM H21 C2 single 1.092 0.020
ADM H22 C2 single 1.092 0.020
ADM C3 C4 single 1.524 0.020
ADM C3 C10 single 1.524 0.020
ADM H3 C3 single 1.099 0.020
ADM C4 C5 single 1.524 0.020
ADM H41 C4 single 1.092 0.020
ADM H42 C4 single 1.092 0.020
ADM C5 C6 single 1.524 0.020
ADM C9 C5 single 1.524 0.020
ADM H5 C5 single 1.099 0.020
ADM C6 C7 single 1.524 0.020
ADM H61 C6 single 1.092 0.020
ADM H62 C6 single 1.092 0.020
ADM C8 C7 single 1.524 0.020
ADM C7 C10 single 1.524 0.020
ADM H7 C7 single 1.099 0.020
ADM H81 C8 single 1.092 0.020
ADM H82 C8 single 1.092 0.020
ADM H91 C9 single 1.092 0.020
ADM H92 C9 single 1.092 0.020
ADM H101 C10 single 1.092 0.020
ADM C10 H102 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
ADM H102 C10 H101 107.900 3.000
ADM H102 C10 C3 109.470 3.000
ADM H102 C10 C7 109.470 3.000
ADM H101 C10 C3 109.470 3.000
ADM H101 C10 C7 109.470 3.000
ADM C3 C10 C7 111.000 3.000
ADM C10 C3 H3 108.340 3.000
ADM C10 C3 C2 109.470 3.000
ADM C10 C3 C4 109.470 3.000
ADM H3 C3 C2 108.340 3.000
ADM H3 C3 C4 108.340 3.000
ADM C2 C3 C4 109.470 3.000
ADM C3 C2 H22 109.470 3.000
ADM C3 C2 H21 109.470 3.000
ADM C3 C2 C1 111.000 3.000
ADM H22 C2 H21 107.900 3.000
ADM H22 C2 C1 109.470 3.000
ADM H21 C2 C1 109.470 3.000
ADM C10 C7 H7 108.340 3.000
ADM C10 C7 C8 109.470 3.000
ADM C10 C7 C6 109.470 3.000
ADM H7 C7 C8 108.340 3.000
ADM H7 C7 C6 108.340 3.000
ADM C8 C7 C6 109.470 3.000
ADM C7 C8 H82 109.470 3.000
ADM C7 C8 H81 109.470 3.000
ADM C7 C8 C1 111.000 3.000
ADM H82 C8 H81 107.900 3.000
ADM H82 C8 C1 109.470 3.000
ADM H81 C8 C1 109.470 3.000
ADM C7 C6 H61 109.470 3.000
ADM C7 C6 H62 109.470 3.000
ADM C7 C6 C5 111.000 3.000
ADM H61 C6 H62 107.900 3.000
ADM H61 C6 C5 109.470 3.000
ADM H62 C6 C5 109.470 3.000
ADM C6 C5 H5 108.340 3.000
ADM C6 C5 C4 109.470 3.000
ADM C6 C5 C9 109.470 3.000
ADM H5 C5 C4 108.340 3.000
ADM H5 C5 C9 108.340 3.000
ADM C4 C5 C9 109.470 3.000
ADM C5 C4 H42 109.470 3.000
ADM C5 C4 H41 109.470 3.000
ADM C5 C4 C3 111.000 3.000
ADM H42 C4 H41 107.900 3.000
ADM H42 C4 C3 109.470 3.000
ADM H41 C4 C3 109.470 3.000
ADM C5 C9 H91 109.470 3.000
ADM C5 C9 H92 109.470 3.000
ADM C5 C9 C1 111.000 3.000
ADM H91 C9 H92 107.900 3.000
ADM H91 C9 C1 109.470 3.000
ADM H92 C9 C1 109.470 3.000
ADM C9 C1 H1 108.340 3.000
ADM C9 C1 C2 109.470 3.000
ADM C9 C1 C8 109.470 3.000
ADM C2 C1 C8 109.470 3.000
ADM H1 C1 C2 108.340 3.000
ADM 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
ADM var_1 H102 C10 C3 C2 179.945 20.000 3
ADM var_2 C10 C3 C4 C5 60.000 20.000 3
ADM var_3 C10 C3 C2 C1 -60.000 20.000 3
ADM var_4 H102 C10 C7 C6 -59.963 20.000 3
ADM var_5 C10 C7 C8 C1 59.989 20.000 3
ADM var_6 C10 C7 C6 C5 -60.053 20.000 3
ADM var_7 C7 C6 C5 C9 -59.941 20.000 3
ADM var_8 C6 C5 C4 C3 -60.000 20.000 3
ADM var_9 C6 C5 C9 C1 60.000 20.000 3
ADM var_10 C5 C9 C1 C2 60.000 20.000 3
ADM var_11 C9 C1 C2 C3 -60.000 20.000 3
ADM var_12 C9 C1 C8 C7 60.021 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
ADM chir_01 C1 C2 C8 C9 positiv
ADM chir_02 C3 C2 C4 C10 positiv
ADM chir_03 C5 C4 C6 C9 negativ
ADM chir_04 C7 C6 C8 C10 positiv
# ------------------------------------------------------
|
