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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
OCT OCT 'N-OCTANE ' non-polymer 26 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OCT
#
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
OCT C8 C CH3 0.000 0.000 0.000 0.000
OCT H81 H H 0.000 0.631 0.000 -0.852
OCT H82 H H 0.000 0.197 0.865 0.581
OCT H83 H H 0.000 0.197 -0.865 0.581
OCT C7 C CH2 0.000 -1.463 0.000 -0.444
OCT H71 H H 0.000 -1.661 -0.891 -1.043
OCT H72 H H 0.000 -1.661 0.891 -1.043
OCT C6 C CH2 0.000 -2.370 0.000 0.788
OCT H61 H H 0.000 -2.170 0.891 1.386
OCT H62 H H 0.000 -2.170 -0.891 1.386
OCT C5 C CH2 0.000 -3.835 0.000 0.345
OCT H51 H H 0.000 -4.032 -0.891 -0.254
OCT H52 H H 0.000 -4.032 0.891 -0.254
OCT C4 C CH2 0.000 -4.741 0.000 1.575
OCT H41 H H 0.000 -4.540 0.891 2.174
OCT H42 H H 0.000 -4.540 -0.891 2.174
OCT C3 C CH2 0.000 -6.205 0.000 1.132
OCT H31 H H 0.000 -6.403 -0.891 0.533
OCT H32 H H 0.000 -6.403 0.891 0.533
OCT C2 C CH2 0.000 -7.112 0.000 2.364
OCT H21 H H 0.000 -6.911 0.891 2.962
OCT H22 H H 0.000 -6.911 -0.891 2.962
OCT C1 C CH3 0.000 -8.575 0.000 1.920
OCT H13 H H 0.000 -9.206 0.000 2.772
OCT H12 H H 0.000 -8.772 0.865 1.339
OCT H11 H H 0.000 -8.772 -0.865 1.339
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
OCT C8 n/a C7 START
OCT H81 C8 . .
OCT H82 C8 . .
OCT H83 C8 . .
OCT C7 C8 C6 .
OCT H71 C7 . .
OCT H72 C7 . .
OCT C6 C7 C5 .
OCT H61 C6 . .
OCT H62 C6 . .
OCT C5 C6 C4 .
OCT H51 C5 . .
OCT H52 C5 . .
OCT C4 C5 C3 .
OCT H41 C4 . .
OCT H42 C4 . .
OCT C3 C4 C2 .
OCT H31 C3 . .
OCT H32 C3 . .
OCT C2 C3 C1 .
OCT H21 C2 . .
OCT H22 C2 . .
OCT C1 C2 H11 .
OCT H13 C1 . .
OCT H12 C1 . .
OCT H11 C1 . 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
OCT C1 C2 single 1.513 0.020
OCT H11 C1 single 1.059 0.020
OCT H12 C1 single 1.059 0.020
OCT H13 C1 single 1.059 0.020
OCT C2 C3 single 1.524 0.020
OCT H21 C2 single 1.092 0.020
OCT H22 C2 single 1.092 0.020
OCT C3 C4 single 1.524 0.020
OCT H31 C3 single 1.092 0.020
OCT H32 C3 single 1.092 0.020
OCT C4 C5 single 1.524 0.020
OCT H41 C4 single 1.092 0.020
OCT H42 C4 single 1.092 0.020
OCT C5 C6 single 1.524 0.020
OCT H51 C5 single 1.092 0.020
OCT H52 C5 single 1.092 0.020
OCT C6 C7 single 1.524 0.020
OCT H61 C6 single 1.092 0.020
OCT H62 C6 single 1.092 0.020
OCT C7 C8 single 1.513 0.020
OCT H71 C7 single 1.092 0.020
OCT H72 C7 single 1.092 0.020
OCT H81 C8 single 1.059 0.020
OCT H82 C8 single 1.059 0.020
OCT H83 C8 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
OCT H81 C8 H82 109.470 3.000
OCT H81 C8 H83 109.470 3.000
OCT H82 C8 H83 109.470 3.000
OCT H81 C8 C7 109.470 3.000
OCT H82 C8 C7 109.470 3.000
OCT H83 C8 C7 109.470 3.000
OCT C8 C7 H71 109.470 3.000
OCT C8 C7 H72 109.470 3.000
OCT C8 C7 C6 111.000 3.000
OCT H71 C7 H72 107.900 3.000
OCT H71 C7 C6 109.470 3.000
OCT H72 C7 C6 109.470 3.000
OCT C7 C6 H61 109.470 3.000
OCT C7 C6 H62 109.470 3.000
OCT C7 C6 C5 111.000 3.000
OCT H61 C6 H62 107.900 3.000
OCT H61 C6 C5 109.470 3.000
OCT H62 C6 C5 109.470 3.000
OCT C6 C5 H51 109.470 3.000
OCT C6 C5 H52 109.470 3.000
OCT C6 C5 C4 111.000 3.000
OCT H51 C5 H52 107.900 3.000
OCT H51 C5 C4 109.470 3.000
OCT H52 C5 C4 109.470 3.000
OCT C5 C4 H41 109.470 3.000
OCT C5 C4 H42 109.470 3.000
OCT C5 C4 C3 111.000 3.000
OCT H41 C4 H42 107.900 3.000
OCT H41 C4 C3 109.470 3.000
OCT H42 C4 C3 109.470 3.000
OCT C4 C3 H31 109.470 3.000
OCT C4 C3 H32 109.470 3.000
OCT C4 C3 C2 111.000 3.000
OCT H31 C3 H32 107.900 3.000
OCT H31 C3 C2 109.470 3.000
OCT H32 C3 C2 109.470 3.000
OCT C3 C2 H21 109.470 3.000
OCT C3 C2 H22 109.470 3.000
OCT C3 C2 C1 111.000 3.000
OCT H21 C2 H22 107.900 3.000
OCT H21 C2 C1 109.470 3.000
OCT H22 C2 C1 109.470 3.000
OCT C2 C1 H13 109.470 3.000
OCT C2 C1 H12 109.470 3.000
OCT C2 C1 H11 109.470 3.000
OCT H13 C1 H12 109.470 3.000
OCT H13 C1 H11 109.470 3.000
OCT H12 C1 H11 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
OCT var_1 H83 C8 C7 C6 60.000 20.000 3
OCT var_2 C8 C7 C6 C5 180.000 20.000 3
OCT var_3 C7 C6 C5 C4 180.000 20.000 3
OCT var_4 C6 C5 C4 C3 180.000 20.000 3
OCT var_5 C5 C4 C3 C2 180.000 20.000 3
OCT var_6 C4 C3 C2 C1 180.000 20.000 3
OCT var_7 C3 C2 C1 H11 60.000 20.000 3
# ------------------------------------------------------
|
