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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
CBG CBG 'PROPANAL ' non-polymer 10 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CBG
#
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
CBG O1 O O 0.000 0.000 0.000 0.000
CBG C1 C C1 0.000 -1.162 0.252 -0.215
CBG H11 H H 0.000 -1.424 1.027 -0.915
CBG C2 C CH2 0.000 -2.243 -0.518 0.497
CBG H21 H H 0.000 -1.789 -1.194 1.225
CBG H22 H H 0.000 -2.814 -1.099 -0.230
CBG C3 C CH3 0.000 -3.175 0.458 1.217
CBG H33 H H 0.000 -3.938 -0.081 1.719
CBG H32 H H 0.000 -2.623 1.023 1.925
CBG H31 H H 0.000 -3.617 1.116 0.512
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
CBG O1 n/a C1 START
CBG C1 O1 C2 .
CBG H11 C1 . .
CBG C2 C1 C3 .
CBG H21 C2 . .
CBG H22 C2 . .
CBG C3 C2 H31 .
CBG H33 C3 . .
CBG H32 C3 . .
CBG H31 C3 . 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
CBG C1 O1 double 1.220 0.020
CBG C2 C1 single 1.510 0.020
CBG H11 C1 single 1.077 0.020
CBG C3 C2 single 1.513 0.020
CBG H21 C2 single 1.092 0.020
CBG H22 C2 single 1.092 0.020
CBG H31 C3 single 1.059 0.020
CBG H32 C3 single 1.059 0.020
CBG 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
CBG O1 C1 H11 123.000 3.000
CBG O1 C1 C2 120.500 3.000
CBG H11 C1 C2 120.000 3.000
CBG C1 C2 H21 109.470 3.000
CBG C1 C2 H22 109.470 3.000
CBG C1 C2 C3 109.500 3.000
CBG H21 C2 H22 107.900 3.000
CBG H21 C2 C3 109.470 3.000
CBG H22 C2 C3 109.470 3.000
CBG C2 C3 H33 109.470 3.000
CBG C2 C3 H32 109.470 3.000
CBG C2 C3 H31 109.470 3.000
CBG H33 C3 H32 109.470 3.000
CBG H33 C3 H31 109.470 3.000
CBG H32 C3 H31 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
CBG var_1 O1 C1 C2 C3 125.031 20.000 1
CBG var_2 C1 C2 C3 H31 59.961 20.000 3
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
CBG plan-1 C1 0.020
CBG plan-1 O1 0.000
CBG plan-1 C2 0.000
CBG plan-1 H11 0.000
# ------------------------------------------------------
|
