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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
SBT SBT '2-BUTANOL ' non-polymer 15 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SBT
#
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
SBT OH O OH1 0.000 0.000 0.000 0.000
SBT HO H H 0.000 0.234 0.937 0.048
SBT C2 C CH1 0.000 -0.862 -0.331 1.089
SBT H2 H H 0.000 -1.129 -1.395 1.034
SBT C1 C CH3 0.000 -0.144 -0.053 2.411
SBT H13 H H 0.000 0.735 -0.641 2.467
SBT H12 H H 0.000 0.115 0.973 2.465
SBT H11 H H 0.000 -0.783 -0.297 3.220
SBT C3 C CH2 0.000 -2.132 0.517 1.010
SBT H31 H H 0.000 -1.867 1.575 1.067
SBT H32 H H 0.000 -2.790 0.263 1.844
SBT C4 C CH3 0.000 -2.850 0.239 -0.312
SBT H43 H H 0.000 -2.213 0.485 -1.123
SBT H42 H H 0.000 -3.108 -0.788 -0.369
SBT H41 H H 0.000 -3.732 0.825 -0.369
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
SBT OH n/a C2 START
SBT HO OH . .
SBT C2 OH C3 .
SBT H2 C2 . .
SBT C1 C2 H11 .
SBT H13 C1 . .
SBT H12 C1 . .
SBT H11 C1 . .
SBT C3 C2 C4 .
SBT H31 C3 . .
SBT H32 C3 . .
SBT C4 C3 H41 .
SBT H43 C4 . .
SBT H42 C4 . .
SBT H41 C4 . 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
SBT C1 C2 single 1.524 0.020
SBT H11 C1 single 1.059 0.020
SBT H12 C1 single 1.059 0.020
SBT H13 C1 single 1.059 0.020
SBT C3 C2 single 1.524 0.020
SBT C2 OH single 1.432 0.020
SBT H2 C2 single 1.099 0.020
SBT C4 C3 single 1.513 0.020
SBT H31 C3 single 1.092 0.020
SBT H32 C3 single 1.092 0.020
SBT H41 C4 single 1.059 0.020
SBT H42 C4 single 1.059 0.020
SBT H43 C4 single 1.059 0.020
SBT HO OH 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
SBT HO OH C2 109.470 3.000
SBT OH C2 H2 109.470 3.000
SBT OH C2 C1 109.470 3.000
SBT OH C2 C3 109.470 3.000
SBT H2 C2 C1 108.340 3.000
SBT H2 C2 C3 108.340 3.000
SBT C1 C2 C3 111.000 3.000
SBT C2 C1 H13 109.470 3.000
SBT C2 C1 H12 109.470 3.000
SBT C2 C1 H11 109.470 3.000
SBT H13 C1 H12 109.470 3.000
SBT H13 C1 H11 109.470 3.000
SBT H12 C1 H11 109.470 3.000
SBT C2 C3 H31 109.470 3.000
SBT C2 C3 H32 109.470 3.000
SBT C2 C3 C4 111.000 3.000
SBT H31 C3 H32 107.900 3.000
SBT H31 C3 C4 109.470 3.000
SBT H32 C3 C4 109.470 3.000
SBT C3 C4 H43 109.470 3.000
SBT C3 C4 H42 109.470 3.000
SBT C3 C4 H41 109.470 3.000
SBT H43 C4 H42 109.470 3.000
SBT H43 C4 H41 109.470 3.000
SBT H42 C4 H41 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
SBT var_1 HO OH C2 C3 60.023 20.000 1
SBT var_2 OH C2 C1 H11 179.975 20.000 3
SBT var_3 OH C2 C3 C4 59.933 20.000 3
SBT var_4 C2 C3 C4 H41 179.981 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
SBT chir_01 C2 C1 C3 OH negativ
# ------------------------------------------------------
|
