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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
3BR 3BR '1-BROMOPROPANE ' non-polymer 11 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3BR
#
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
3BR C3 C CH3 0.000 0.000 0.000 0.000
3BR H31 H H 0.000 0.891 -0.001 -0.574
3BR H32 H H 0.000 -0.021 0.865 0.613
3BR H33 H H 0.000 -0.022 -0.864 0.614
3BR C2 C CH2 0.000 -1.212 0.000 -0.932
3BR H21 H H 0.000 -1.185 -0.891 -1.563
3BR H22 H H 0.000 -1.185 0.891 -1.563
3BR C1 C CH2 0.000 -2.496 0.000 -0.102
3BR H12 H H 0.000 -2.520 0.891 0.529
3BR H11 H H 0.000 -2.520 -0.891 0.529
3BR BR1 BR BR 0.000 -4.053 0.000 -1.300
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
3BR C3 n/a C2 START
3BR H31 C3 . .
3BR H32 C3 . .
3BR H33 C3 . .
3BR C2 C3 C1 .
3BR H21 C2 . .
3BR H22 C2 . .
3BR C1 C2 BR1 .
3BR H12 C1 . .
3BR H11 C1 . .
3BR BR1 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
3BR BR1 C1 single 2.012 0.020
3BR C1 C2 single 1.524 0.020
3BR H11 C1 single 1.092 0.020
3BR H12 C1 single 1.092 0.020
3BR C2 C3 single 1.513 0.020
3BR H21 C2 single 1.092 0.020
3BR H22 C2 single 1.092 0.020
3BR H31 C3 single 1.059 0.020
3BR H32 C3 single 1.059 0.020
3BR H33 C3 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
3BR H31 C3 H32 109.470 3.000
3BR H31 C3 H33 109.470 3.000
3BR H32 C3 H33 109.470 3.000
3BR H31 C3 C2 109.470 3.000
3BR H32 C3 C2 109.470 3.000
3BR H33 C3 C2 109.470 3.000
3BR C3 C2 H21 109.470 3.000
3BR C3 C2 H22 109.470 3.000
3BR C3 C2 C1 111.000 3.000
3BR H21 C2 H22 107.900 3.000
3BR H21 C2 C1 109.470 3.000
3BR H22 C2 C1 109.470 3.000
3BR C2 C1 H12 109.470 3.000
3BR C2 C1 H11 109.470 3.000
3BR C2 C1 BR1 109.500 3.000
3BR H12 C1 H11 107.900 3.000
3BR H12 C1 BR1 109.500 3.000
3BR H11 C1 BR1 109.500 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
3BR var_1 H33 C3 C2 C1 59.956 20.000 3
3BR var_2 C3 C2 C1 BR1 180.000 20.000 3
# ------------------------------------------------------
|
