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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
308 308 '(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec' non-polymer 28 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_308
#
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
308 N1 N NH2 0.000 0.000 0.000 0.000
308 HN1 H H 0.000 0.506 0.772 -0.414
308 HN1A H H 0.000 0.509 -0.772 0.409
308 C10 C CT 0.000 -1.469 0.000 0.007
308 C9 C CH2 0.000 -1.982 1.224 -0.755
308 H9 H H 0.000 -1.621 1.188 -1.786
308 H9A H H 0.000 -1.615 2.132 -0.274
308 C3 C CH1 0.000 -3.512 1.224 -0.749
308 H3 H H 0.000 -3.880 2.103 -1.296
308 C4 C CH2 0.000 -4.017 1.273 0.694
308 H4 H H 0.000 -5.109 1.273 0.698
308 H4A H H 0.000 -3.653 2.183 1.176
308 C5 C CH1 0.000 -3.503 0.050 1.457
308 H5 H H 0.000 -3.865 0.086 2.494
308 C6 C CH2 0.000 -4.016 -1.224 0.781
308 H6A H H 0.000 -5.108 -1.224 0.786
308 H6 H H 0.000 -3.651 -2.097 1.325
308 C8 C CH2 0.000 -1.973 0.050 1.450
308 H8A H H 0.000 -1.608 -0.823 1.995
308 H8 H H 0.000 -1.608 0.959 1.933
308 C2 C CH2 0.000 -4.025 -0.050 -1.425
308 H2 H H 0.000 -3.666 -0.085 -2.456
308 H2A H H 0.000 -5.117 -0.049 -1.421
308 C1 C CH1 0.000 -3.512 -1.273 -0.663
308 H1 H H 0.000 -3.880 -2.188 -1.148
308 C7 C CH2 0.000 -1.982 -1.273 -0.669
308 H7A H H 0.000 -1.623 -1.309 -1.700
308 H7 H H 0.000 -1.616 -2.147 -0.127
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
308 N1 n/a C10 START
308 HN1 N1 . .
308 HN1A N1 . .
308 C10 N1 C9 .
308 C9 C10 C3 .
308 H9 C9 . .
308 H9A C9 . .
308 C3 C9 C2 .
308 H3 C3 . .
308 C4 C3 C5 .
308 H4 C4 . .
308 H4A C4 . .
308 C5 C4 C8 .
308 H5 C5 . .
308 C6 C5 H6 .
308 H6A C6 . .
308 H6 C6 . .
308 C8 C5 H8 .
308 H8A C8 . .
308 H8 C8 . .
308 C2 C3 C1 .
308 H2 C2 . .
308 H2A C2 . .
308 C1 C2 C7 .
308 H1 C1 . .
308 C7 C1 H7 .
308 H7A C7 . .
308 H7 C7 . END
308 C10 C7 . ADD
308 C10 C8 . ADD
308 C1 C6 . 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
308 C10 N1 single 1.462 0.020
308 C10 C7 single 1.524 0.020
308 C10 C8 single 1.524 0.020
308 C9 C10 single 1.524 0.020
308 C7 C1 single 1.524 0.020
308 C1 C6 single 1.524 0.020
308 C1 C2 single 1.524 0.020
308 C8 C5 single 1.524 0.020
308 C6 C5 single 1.524 0.020
308 C5 C4 single 1.524 0.020
308 C4 C3 single 1.524 0.020
308 C3 C9 single 1.524 0.020
308 C2 C3 single 1.524 0.020
308 HN1 N1 single 1.010 0.020
308 HN1A N1 single 1.010 0.020
308 H7 C7 single 1.092 0.020
308 H7A C7 single 1.092 0.020
308 H1 C1 single 1.099 0.020
308 H8 C8 single 1.092 0.020
308 H8A C8 single 1.092 0.020
308 H5 C5 single 1.099 0.020
308 H6 C6 single 1.092 0.020
308 H6A C6 single 1.092 0.020
308 H4 C4 single 1.092 0.020
308 H4A C4 single 1.092 0.020
308 H9 C9 single 1.092 0.020
308 H9A C9 single 1.092 0.020
308 H3 C3 single 1.099 0.020
308 H2 C2 single 1.092 0.020
308 H2A C2 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
308 HN1 N1 HN1A 120.000 3.000
308 HN1 N1 C10 120.000 3.000
308 HN1A N1 C10 120.000 3.000
308 N1 C10 C9 109.500 3.000
308 N1 C10 C7 109.500 3.000
308 N1 C10 C8 109.500 3.000
308 C7 C10 C8 111.000 3.000
308 C9 C10 C7 111.000 3.000
308 C9 C10 C8 111.000 3.000
308 C10 C9 H9 109.470 3.000
308 C10 C9 H9A 109.470 3.000
308 C10 C9 C3 111.000 3.000
308 H9 C9 H9A 107.900 3.000
308 H9 C9 C3 109.470 3.000
308 H9A C9 C3 109.470 3.000
308 C9 C3 H3 108.340 3.000
308 C9 C3 C4 109.470 3.000
308 C9 C3 C2 109.470 3.000
308 H3 C3 C4 108.340 3.000
308 H3 C3 C2 108.340 3.000
308 C4 C3 C2 109.470 3.000
308 C3 C4 H4 109.470 3.000
308 C3 C4 H4A 109.470 3.000
308 C3 C4 C5 111.000 3.000
308 H4 C4 H4A 107.900 3.000
308 H4 C4 C5 109.470 3.000
308 H4A C4 C5 109.470 3.000
308 C4 C5 H5 108.340 3.000
308 C4 C5 C6 109.470 3.000
308 C4 C5 C8 109.470 3.000
308 H5 C5 C6 108.340 3.000
308 H5 C5 C8 108.340 3.000
308 C6 C5 C8 109.470 3.000
308 C5 C6 H6A 109.470 3.000
308 C5 C6 H6 109.470 3.000
308 C5 C6 C1 111.000 3.000
308 H6A C6 H6 107.900 3.000
308 H6A C6 C1 109.470 3.000
308 H6 C6 C1 109.470 3.000
308 C5 C8 H8A 109.470 3.000
308 C5 C8 H8 109.470 3.000
308 C5 C8 C10 111.000 3.000
308 H8A C8 H8 107.900 3.000
308 H8A C8 C10 109.470 3.000
308 H8 C8 C10 109.470 3.000
308 C3 C2 H2 109.470 3.000
308 C3 C2 H2A 109.470 3.000
308 C3 C2 C1 111.000 3.000
308 H2 C2 H2A 107.900 3.000
308 H2 C2 C1 109.470 3.000
308 H2A C2 C1 109.470 3.000
308 C2 C1 H1 108.340 3.000
308 C2 C1 C7 109.470 3.000
308 C2 C1 C6 109.470 3.000
308 H1 C1 C7 108.340 3.000
308 H1 C1 C6 108.340 3.000
308 C7 C1 C6 109.470 3.000
308 C1 C7 H7A 109.470 3.000
308 C1 C7 H7 109.470 3.000
308 C1 C7 C10 111.000 3.000
308 H7A C7 H7 107.900 3.000
308 H7A C7 C10 109.470 3.000
308 H7 C7 C10 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
308 var_1 HN1A N1 C10 C9 -176.079 20.000 1
308 var_2 N1 C10 C7 C1 180.000 20.000 1
308 var_3 N1 C10 C8 C5 180.000 20.000 1
308 var_4 N1 C10 C9 C3 179.990 20.000 1
308 var_5 C10 C9 C3 C2 -60.005 20.000 3
308 var_6 C9 C3 C4 C5 -59.935 20.000 3
308 var_7 C3 C4 C5 C8 59.922 20.000 3
308 var_8 C4 C5 C6 C1 60.000 20.000 3
308 var_9 C4 C5 C8 C10 -60.000 20.000 3
308 var_10 C9 C3 C2 C1 60.018 20.000 3
308 var_11 C3 C2 C1 C7 -60.008 20.000 3
308 var_12 C2 C1 C6 C5 -60.000 20.000 3
308 var_13 C2 C1 C7 C10 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
308 chir_01 C10 N1 C7 C8 negativ
308 chir_02 C1 C7 C6 C2 negativ
308 chir_03 C5 C8 C6 C4 positiv
308 chir_04 C3 C4 C9 C2 negativ
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
308 plan-1 N1 0.020
308 plan-1 C10 0.000
308 plan-1 HN1 0.000
308 plan-1 HN1A 0.000
# ------------------------------------------------------
|
