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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
TMH TMH '(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEP' non-polymer 26 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TMH
#
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
TMH C10 C CH3 0.000 0.000 0.000 0.000
TMH H101 H H 0.000 0.741 -0.569 -0.500
TMH H102 H H 0.000 0.357 0.986 0.152
TMH H103 H H 0.000 -0.213 -0.445 0.937
TMH C2 C C 0.000 -1.253 0.041 -0.835
TMH C1 C CH1 0.000 -2.493 0.783 -0.362
TMH H1 H H 0.000 -2.408 1.289 0.610
TMH C7 C CT 0.000 -3.739 -0.156 -0.541
TMH C8 C CH3 0.000 -4.993 0.333 0.186
TMH H83 H H 0.000 -5.077 1.384 0.080
TMH H82 H H 0.000 -5.849 -0.132 -0.231
TMH H81 H H 0.000 -4.925 0.087 1.214
TMH C9 C CH3 0.000 -3.441 -1.636 -0.295
TMH H93 H H 0.000 -4.195 -2.229 -0.745
TMH H92 H H 0.000 -2.501 -1.883 -0.717
TMH H91 H H 0.000 -3.420 -1.824 0.747
TMH C5 C CH1 0.000 -3.663 0.270 -2.017
TMH H5 H H 0.000 -4.636 0.341 -2.521
TMH C6 C CH2 0.000 -3.108 1.616 -1.506
TMH H62 H H 0.000 -3.790 2.361 -1.089
TMH H61 H H 0.000 -2.313 2.121 -2.058
TMH C4 C CH2 0.000 -2.593 -0.498 -2.803
TMH H41 H H 0.000 -2.398 0.018 -3.746
TMH H42 H H 0.000 -2.951 -1.508 -3.010
TMH C3 C C1 0.000 -1.321 -0.569 -1.995
TMH H3 H H 0.000 -0.472 -1.117 -2.368
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
TMH C10 n/a C2 START
TMH H101 C10 . .
TMH H102 C10 . .
TMH H103 C10 . .
TMH C2 C10 C1 .
TMH C1 C2 C7 .
TMH H1 C1 . .
TMH C7 C1 C5 .
TMH C8 C7 H81 .
TMH H83 C8 . .
TMH H82 C8 . .
TMH H81 C8 . .
TMH C9 C7 H91 .
TMH H93 C9 . .
TMH H92 C9 . .
TMH H91 C9 . .
TMH C5 C7 C4 .
TMH H5 C5 . .
TMH C6 C5 H61 .
TMH H62 C6 . .
TMH H61 C6 . .
TMH C4 C5 C3 .
TMH H41 C4 . .
TMH H42 C4 . .
TMH C3 C4 H3 .
TMH H3 C3 . END
TMH C3 C2 . ADD
TMH 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
TMH C3 C2 double 1.340 0.020
TMH C3 C4 single 1.510 0.020
TMH H3 C3 single 1.077 0.020
TMH C1 C2 single 1.500 0.020
TMH C2 C10 single 1.500 0.020
TMH C1 C6 single 1.524 0.020
TMH C7 C1 single 1.524 0.020
TMH H1 C1 single 1.099 0.020
TMH C6 C5 single 1.524 0.020
TMH H61 C6 single 1.092 0.020
TMH H62 C6 single 1.092 0.020
TMH C4 C5 single 1.524 0.020
TMH C5 C7 single 1.524 0.020
TMH H5 C5 single 1.099 0.020
TMH H41 C4 single 1.092 0.020
TMH H42 C4 single 1.092 0.020
TMH C8 C7 single 1.524 0.020
TMH C9 C7 single 1.524 0.020
TMH H81 C8 single 1.059 0.020
TMH H82 C8 single 1.059 0.020
TMH H83 C8 single 1.059 0.020
TMH H91 C9 single 1.059 0.020
TMH H92 C9 single 1.059 0.020
TMH H93 C9 single 1.059 0.020
TMH H101 C10 single 1.059 0.020
TMH H102 C10 single 1.059 0.020
TMH 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
TMH H101 C10 H102 109.470 3.000
TMH H101 C10 H103 109.470 3.000
TMH H102 C10 H103 109.470 3.000
TMH H101 C10 C2 109.470 3.000
TMH H102 C10 C2 109.470 3.000
TMH H103 C10 C2 109.470 3.000
TMH C10 C2 C1 120.000 3.000
TMH C10 C2 C3 120.000 3.000
TMH C1 C2 C3 120.000 3.000
TMH C2 C1 H1 108.810 3.000
TMH C2 C1 C7 109.470 3.000
TMH C2 C1 C6 109.470 3.000
TMH H1 C1 C7 108.340 3.000
TMH H1 C1 C6 108.340 3.000
TMH C7 C1 C6 111.000 3.000
TMH C1 C7 C8 111.000 3.000
TMH C1 C7 C9 111.000 3.000
TMH C1 C7 C5 111.000 3.000
TMH C8 C7 C9 111.000 3.000
TMH C8 C7 C5 111.000 3.000
TMH C9 C7 C5 111.000 3.000
TMH C7 C8 H83 109.470 3.000
TMH C7 C8 H82 109.470 3.000
TMH C7 C8 H81 109.470 3.000
TMH H83 C8 H82 109.470 3.000
TMH H83 C8 H81 109.470 3.000
TMH H82 C8 H81 109.470 3.000
TMH C7 C9 H93 109.470 3.000
TMH C7 C9 H92 109.470 3.000
TMH C7 C9 H91 109.470 3.000
TMH H93 C9 H92 109.470 3.000
TMH H93 C9 H91 109.470 3.000
TMH H92 C9 H91 109.470 3.000
TMH C7 C5 H5 108.340 3.000
TMH C7 C5 C6 111.000 3.000
TMH C7 C5 C4 111.000 3.000
TMH H5 C5 C6 108.340 3.000
TMH H5 C5 C4 108.340 3.000
TMH C6 C5 C4 109.470 3.000
TMH C5 C6 H62 109.470 3.000
TMH C5 C6 H61 109.470 3.000
TMH C5 C6 C1 111.000 3.000
TMH H62 C6 H61 107.900 3.000
TMH H62 C6 C1 109.470 3.000
TMH H61 C6 C1 109.470 3.000
TMH C5 C4 H41 109.470 3.000
TMH C5 C4 H42 109.470 3.000
TMH C5 C4 C3 109.470 3.000
TMH H41 C4 H42 107.900 3.000
TMH H41 C4 C3 109.470 3.000
TMH H42 C4 C3 109.470 3.000
TMH C4 C3 H3 120.000 3.000
TMH C4 C3 C2 120.500 3.000
TMH H3 C3 C2 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
TMH var_1 H103 C10 C2 C1 59.607 20.000 1
TMH var_2 C10 C2 C1 C7 -120.000 20.000 3
TMH var_3 C2 C1 C6 C5 90.000 20.000 3
TMH var_4 C2 C1 C7 C5 -79.431 20.000 1
TMH var_5 C1 C7 C8 H81 -79.393 20.000 1
TMH var_6 C1 C7 C9 H91 79.474 20.000 1
TMH var_7 C1 C7 C5 C4 80.036 20.000 1
TMH var_8 C7 C5 C6 C1 30.000 20.000 3
TMH var_9 C7 C5 C4 C3 -30.000 20.000 3
TMH var_10 C5 C4 C3 C2 0.000 20.000 1
TMH var_11 C4 C3 C2 C10 180.000 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
TMH chir_01 C1 C2 C6 C7 negativ
TMH chir_02 C5 C6 C4 C7 negativ
TMH chir_03 C7 C1 C5 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
TMH plan-1 C3 0.020
TMH plan-1 C2 0.020
TMH plan-1 C4 0.020
TMH plan-1 H3 0.020
TMH plan-2 C2 0.020
TMH plan-2 C3 0.020
TMH plan-2 C1 0.020
TMH plan-2 C10 0.020
TMH plan-2 H3 0.020
# ------------------------------------------------------
|
