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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
DHM DHM '2,6-DIMETHYL-7-OCTEN-2-OL ' non-polymer 31 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHM
#
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
DHM O1 O OH1 0.000 0.000 0.000 0.000
DHM H1 H H 0.000 -0.182 0.217 0.924
DHM C1 C CT 0.000 -0.609 -1.251 -0.323
DHM C8 C CH3 0.000 -0.035 -2.345 0.580
DHM H81 H H 0.000 -0.233 -2.107 1.594
DHM H82 H H 0.000 -0.486 -3.274 0.342
DHM H83 H H 0.000 1.012 -2.413 0.433
DHM C9 C CH3 0.000 -0.321 -1.594 -1.785
DHM H91 H H 0.000 -0.718 -0.837 -2.411
DHM H92 H H 0.000 0.725 -1.661 -1.934
DHM H93 H H 0.000 -0.772 -2.522 -2.026
DHM C2 C CH2 0.000 -2.120 -1.153 -0.110
DHM H22 H H 0.000 -2.324 -0.909 0.935
DHM H21 H H 0.000 -2.584 -2.110 -0.356
DHM C3 C CH2 0.000 -2.694 -0.059 -1.011
DHM H32 H H 0.000 -2.487 -0.304 -2.055
DHM H31 H H 0.000 -2.228 0.897 -0.764
DHM C4 C CH2 0.000 -4.204 0.039 -0.799
DHM H42 H H 0.000 -4.408 0.283 0.246
DHM H41 H H 0.000 -4.668 -0.919 -1.045
DHM C5 C CH1 0.000 -4.777 1.132 -1.701
DHM H5 H H 0.000 -4.309 2.095 -1.453
DHM C10 C CH3 0.000 -4.490 0.788 -3.164
DHM H101 H H 0.000 -4.887 1.545 -3.790
DHM H102 H H 0.000 -3.444 0.721 -3.313
DHM H103 H H 0.000 -4.941 -0.140 -3.405
DHM C6 C C1 0.000 -6.266 1.229 -1.491
DHM H61 H H 0.000 -6.894 0.376 -1.687
DHM C7 C C2 0.000 -6.797 2.350 -1.071
DHM H71 H H 0.000 -7.860 2.415 -0.922
DHM H72 H H 0.000 -6.168 3.200 -0.878
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
DHM O1 n/a C1 START
DHM H1 O1 . .
DHM C1 O1 C2 .
DHM C8 C1 H83 .
DHM H81 C8 . .
DHM H82 C8 . .
DHM H83 C8 . .
DHM C9 C1 H93 .
DHM H91 C9 . .
DHM H92 C9 . .
DHM H93 C9 . .
DHM C2 C1 C3 .
DHM H22 C2 . .
DHM H21 C2 . .
DHM C3 C2 C4 .
DHM H32 C3 . .
DHM H31 C3 . .
DHM C4 C3 C5 .
DHM H42 C4 . .
DHM H41 C4 . .
DHM C5 C4 C6 .
DHM H5 C5 . .
DHM C10 C5 H103 .
DHM H101 C10 . .
DHM H102 C10 . .
DHM H103 C10 . .
DHM C6 C5 C7 .
DHM H61 C6 . .
DHM C7 C6 H72 .
DHM H71 C7 . .
DHM H72 C7 . END
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
DHM C7 C6 double 1.320 0.020
DHM H72 C7 single 1.077 0.020
DHM H71 C7 single 1.077 0.020
DHM C6 C5 single 1.510 0.020
DHM H61 C6 single 1.077 0.020
DHM C5 C4 single 1.524 0.020
DHM C10 C5 single 1.524 0.020
DHM H5 C5 single 1.099 0.020
DHM C4 C3 single 1.524 0.020
DHM H42 C4 single 1.092 0.020
DHM H41 C4 single 1.092 0.020
DHM C3 C2 single 1.524 0.020
DHM H32 C3 single 1.092 0.020
DHM H31 C3 single 1.092 0.020
DHM C2 C1 single 1.524 0.020
DHM H22 C2 single 1.092 0.020
DHM H21 C2 single 1.092 0.020
DHM C8 C1 single 1.524 0.020
DHM C9 C1 single 1.524 0.020
DHM C1 O1 single 1.432 0.020
DHM H83 C8 single 1.059 0.020
DHM H82 C8 single 1.059 0.020
DHM H81 C8 single 1.059 0.020
DHM H93 C9 single 1.059 0.020
DHM H92 C9 single 1.059 0.020
DHM H91 C9 single 1.059 0.020
DHM H103 C10 single 1.059 0.020
DHM H102 C10 single 1.059 0.020
DHM H101 C10 single 1.059 0.020
DHM H1 O1 single 0.967 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
DHM H1 O1 C1 109.470 3.000
DHM O1 C1 C8 109.470 3.000
DHM O1 C1 C9 109.470 3.000
DHM O1 C1 C2 109.470 3.000
DHM C8 C1 C9 111.000 3.000
DHM C8 C1 C2 111.000 3.000
DHM C9 C1 C2 111.000 3.000
DHM C1 C8 H81 109.470 3.000
DHM C1 C8 H82 109.470 3.000
DHM C1 C8 H83 109.470 3.000
DHM H81 C8 H82 109.470 3.000
DHM H81 C8 H83 109.470 3.000
DHM H82 C8 H83 109.470 3.000
DHM C1 C9 H91 109.470 3.000
DHM C1 C9 H92 109.470 3.000
DHM C1 C9 H93 109.470 3.000
DHM H91 C9 H92 109.470 3.000
DHM H91 C9 H93 109.470 3.000
DHM H92 C9 H93 109.470 3.000
DHM C1 C2 H22 109.470 3.000
DHM C1 C2 H21 109.470 3.000
DHM C1 C2 C3 111.000 3.000
DHM H22 C2 H21 107.900 3.000
DHM H22 C2 C3 109.470 3.000
DHM H21 C2 C3 109.470 3.000
DHM C2 C3 H32 109.470 3.000
DHM C2 C3 H31 109.470 3.000
DHM C2 C3 C4 111.000 3.000
DHM H32 C3 H31 107.900 3.000
DHM H32 C3 C4 109.470 3.000
DHM H31 C3 C4 109.470 3.000
DHM C3 C4 H42 109.470 3.000
DHM C3 C4 H41 109.470 3.000
DHM C3 C4 C5 111.000 3.000
DHM H42 C4 H41 107.900 3.000
DHM H42 C4 C5 109.470 3.000
DHM H41 C4 C5 109.470 3.000
DHM C4 C5 H5 108.340 3.000
DHM C4 C5 C10 111.000 3.000
DHM C4 C5 C6 109.470 3.000
DHM H5 C5 C10 108.340 3.000
DHM H5 C5 C6 108.810 3.000
DHM C10 C5 C6 109.470 3.000
DHM C5 C10 H101 109.470 3.000
DHM C5 C10 H102 109.470 3.000
DHM C5 C10 H103 109.470 3.000
DHM H101 C10 H102 109.470 3.000
DHM H101 C10 H103 109.470 3.000
DHM H102 C10 H103 109.470 3.000
DHM C5 C6 H61 120.000 3.000
DHM C5 C6 C7 120.000 3.000
DHM H61 C6 C7 120.000 3.000
DHM C6 C7 H71 120.000 3.000
DHM C6 C7 H72 120.000 3.000
DHM H71 C7 H72 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
DHM var_1 H1 O1 C1 C2 60.030 20.000 1
DHM var_2 O1 C1 C8 H83 -60.030 20.000 1
DHM var_3 O1 C1 C9 H93 179.987 20.000 1
DHM var_4 O1 C1 C2 C3 59.964 20.000 1
DHM var_5 C1 C2 C3 C4 179.969 20.000 3
DHM var_6 C2 C3 C4 C5 -179.970 20.000 3
DHM var_7 C3 C4 C5 C6 -179.981 20.000 3
DHM var_8 C4 C5 C10 H103 60.019 20.000 3
DHM var_9 C4 C5 C6 C7 119.972 20.000 1
DHM CONST_1 C5 C6 C7 H72 0.039 0.000 0
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
DHM chir_01 C5 C6 C4 C10 negativ
DHM chir_02 C1 C2 C8 C9 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
DHM plan-1 C7 0.020
DHM plan-1 C6 0.020
DHM plan-1 H72 0.020
DHM plan-1 H71 0.020
DHM plan-1 C5 0.020
DHM plan-1 H61 0.020
# ------------------------------------------------------
|
