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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
TCM TCM 'THIOCAMPHOR ' non-polymer 27 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TCM
#
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
TCM S2 S S1 0.000 0.000 0.000 0.000
TCM C2 C C 0.000 -1.366 -0.110 0.825
TCM C3 C CH2 0.000 -1.626 -0.908 2.108
TCM H31 H H 0.000 -0.991 -0.570 2.930
TCM H32 H H 0.000 -1.480 -1.979 1.953
TCM C4 C CH1 0.000 -3.120 -0.631 2.456
TCM H4 H H 0.000 -3.602 -1.351 3.132
TCM C5 C CH2 0.000 -3.163 0.863 2.899
TCM H51 H H 0.000 -2.390 1.092 3.635
TCM H52 H H 0.000 -4.140 1.141 3.300
TCM C6 C CH2 0.000 -2.892 1.658 1.600
TCM H62 H H 0.000 -1.982 2.257 1.672
TCM H61 H H 0.000 -3.732 2.304 1.336
TCM C7 C CT 0.000 -3.727 -0.523 1.013
TCM C8 C CH3 0.000 -3.617 -1.840 0.242
TCM H83 H H 0.000 -3.917 -1.689 -0.762
TCM H82 H H 0.000 -2.613 -2.179 0.263
TCM H81 H H 0.000 -4.243 -2.567 0.691
TCM C9 C CH3 0.000 -5.163 0.005 1.032
TCM H93 H H 0.000 -5.201 0.909 1.583
TCM H92 H H 0.000 -5.487 0.185 0.039
TCM H91 H H 0.000 -5.798 -0.711 1.485
TCM C1 C CT 0.000 -2.709 0.552 0.492
TCM C10 C CH3 0.000 -2.901 1.017 -0.952
TCM H103 H H 0.000 -2.774 0.195 -1.609
TCM H102 H H 0.000 -3.876 1.414 -1.070
TCM H101 H H 0.000 -2.186 1.764 -1.182
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
TCM S2 n/a C2 START
TCM C2 S2 C3 .
TCM C3 C2 C4 .
TCM H31 C3 . .
TCM H32 C3 . .
TCM C4 C3 C7 .
TCM H4 C4 . .
TCM C5 C4 C6 .
TCM H51 C5 . .
TCM H52 C5 . .
TCM C6 C5 H61 .
TCM H62 C6 . .
TCM H61 C6 . .
TCM C7 C4 C1 .
TCM C8 C7 H81 .
TCM H83 C8 . .
TCM H82 C8 . .
TCM H81 C8 . .
TCM C9 C7 H91 .
TCM H93 C9 . .
TCM H92 C9 . .
TCM H91 C9 . .
TCM C1 C7 C10 .
TCM C10 C1 H101 .
TCM H103 C10 . .
TCM H102 C10 . .
TCM H101 C10 . END
TCM C1 C2 . ADD
TCM 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
TCM C1 C2 single 1.507 0.020
TCM C1 C6 single 1.524 0.020
TCM C1 C7 single 1.524 0.020
TCM C10 C1 single 1.524 0.020
TCM C3 C2 single 1.510 0.020
TCM C2 S2 double 1.565 0.020
TCM C4 C3 single 1.524 0.020
TCM H31 C3 single 1.092 0.020
TCM H32 C3 single 1.092 0.020
TCM C5 C4 single 1.524 0.020
TCM C7 C4 single 1.524 0.020
TCM H4 C4 single 1.099 0.020
TCM C6 C5 single 1.524 0.020
TCM H51 C5 single 1.092 0.020
TCM H52 C5 single 1.092 0.020
TCM H61 C6 single 1.092 0.020
TCM H62 C6 single 1.092 0.020
TCM C8 C7 single 1.524 0.020
TCM C9 C7 single 1.524 0.020
TCM H81 C8 single 1.059 0.020
TCM H82 C8 single 1.059 0.020
TCM H83 C8 single 1.059 0.020
TCM H91 C9 single 1.059 0.020
TCM H92 C9 single 1.059 0.020
TCM H93 C9 single 1.059 0.020
TCM H101 C10 single 1.059 0.020
TCM H102 C10 single 1.059 0.020
TCM H103 C10 single 1.059 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
TCM S2 C2 C3 120.000 3.000
TCM S2 C2 C1 120.000 3.000
TCM C3 C2 C1 120.000 3.000
TCM C2 C3 H31 109.470 3.000
TCM C2 C3 H32 109.470 3.000
TCM C2 C3 C4 109.470 3.000
TCM H31 C3 H32 107.900 3.000
TCM H31 C3 C4 109.470 3.000
TCM H32 C3 C4 109.470 3.000
TCM C3 C4 H4 108.340 3.000
TCM C3 C4 C5 109.470 3.000
TCM C3 C4 C7 111.000 3.000
TCM H4 C4 C5 108.340 3.000
TCM H4 C4 C7 108.340 3.000
TCM C5 C4 C7 111.000 3.000
TCM C4 C5 H51 109.470 3.000
TCM C4 C5 H52 109.470 3.000
TCM C4 C5 C6 111.000 3.000
TCM H51 C5 H52 107.900 3.000
TCM H51 C5 C6 109.470 3.000
TCM H52 C5 C6 109.470 3.000
TCM C5 C6 H62 109.470 3.000
TCM C5 C6 H61 109.470 3.000
TCM C5 C6 C1 111.000 3.000
TCM H62 C6 H61 107.900 3.000
TCM H62 C6 C1 109.470 3.000
TCM H61 C6 C1 109.470 3.000
TCM C4 C7 C8 111.000 3.000
TCM C4 C7 C9 111.000 3.000
TCM C4 C7 C1 111.000 3.000
TCM C8 C7 C9 111.000 3.000
TCM C8 C7 C1 111.000 3.000
TCM C9 C7 C1 111.000 3.000
TCM C7 C8 H83 109.470 3.000
TCM C7 C8 H82 109.470 3.000
TCM C7 C8 H81 109.470 3.000
TCM H83 C8 H82 109.470 3.000
TCM H83 C8 H81 109.470 3.000
TCM H82 C8 H81 109.470 3.000
TCM C7 C9 H93 109.470 3.000
TCM C7 C9 H92 109.470 3.000
TCM C7 C9 H91 109.470 3.000
TCM H93 C9 H92 109.470 3.000
TCM H93 C9 H91 109.470 3.000
TCM H92 C9 H91 109.470 3.000
TCM C7 C1 C10 111.000 3.000
TCM C7 C1 C2 111.000 3.000
TCM C7 C1 C6 111.000 3.000
TCM C2 C1 C6 109.470 3.000
TCM C10 C1 C2 109.470 3.000
TCM C10 C1 C6 111.000 3.000
TCM C1 C10 H103 109.470 3.000
TCM C1 C10 H102 109.470 3.000
TCM C1 C10 H101 109.470 3.000
TCM H103 C10 H102 109.470 3.000
TCM H103 C10 H101 109.470 3.000
TCM H102 C10 H101 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
TCM var_1 S2 C2 C3 C4 180.000 20.000 3
TCM var_2 C2 C3 C4 C7 30.000 20.000 3
TCM var_3 C3 C4 C5 C6 60.000 20.000 3
TCM var_4 C4 C5 C6 C1 0.000 20.000 3
TCM var_5 C3 C4 C7 C1 -52.757 20.000 1
TCM var_6 C4 C7 C8 H81 67.556 20.000 1
TCM var_7 C4 C7 C9 H91 -67.508 20.000 1
TCM var_8 C4 C7 C1 C10 -179.737 20.000 1
TCM var_9 C7 C1 C2 S2 150.000 20.000 1
TCM var_10 C7 C1 C6 C5 30.000 20.000 1
TCM var_11 C7 C1 C10 H101 177.791 20.000 1
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
TCM chir_01 C1 C2 C6 C7 positiv
TCM chir_02 C4 C3 C5 C7 negativ
TCM chir_03 C7 C1 C4 C8 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
TCM plan-1 C2 0.020
TCM plan-1 C1 0.000
TCM plan-1 C3 0.000
TCM plan-1 S2 0.000
# ------------------------------------------------------
|
