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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
CEJ CEJ 'CYCLOPENTANE-1,3-DIONE ' non-polymer 13 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CEJ
#
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
CEJ O8 O O 0.000 0.000 0.000 0.000
CEJ C7 C C 0.000 -1.167 0.204 0.231
CEJ C5 C CH2 0.000 -1.864 1.546 0.357
CEJ H5C1 H H 0.000 -1.406 2.294 -0.293
CEJ H5C2 H H 0.000 -1.852 1.904 1.389
CEJ C1 C CH2 0.000 -3.316 1.299 -0.085
CEJ H1C2 H H 0.000 -3.474 1.649 -1.108
CEJ H1C1 H H 0.000 -4.016 1.806 0.583
CEJ C10 C CH2 0.000 -2.258 -0.826 0.464
CEJ H102 H H 0.000 -2.347 -1.069 1.525
CEJ H101 H H 0.000 -2.064 -1.739 -0.102
CEJ C2 C C 0.000 -3.546 -0.194 -0.019
CEJ O3 O O 0.000 -4.567 -0.775 -0.297
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
CEJ O8 n/a C7 START
CEJ C7 O8 C10 .
CEJ C5 C7 C1 .
CEJ H5C1 C5 . .
CEJ H5C2 C5 . .
CEJ C1 C5 H1C1 .
CEJ H1C2 C1 . .
CEJ H1C1 C1 . .
CEJ C10 C7 C2 .
CEJ H102 C10 . .
CEJ H101 C10 . .
CEJ C2 C10 O3 .
CEJ O3 C2 . END
CEJ C1 C2 . ADD
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
CEJ C1 C2 single 1.510 0.020
CEJ C1 C5 single 1.524 0.020
CEJ H1C1 C1 single 1.092 0.020
CEJ H1C2 C1 single 1.092 0.020
CEJ O3 C2 double 1.220 0.020
CEJ C2 C10 single 1.510 0.020
CEJ C5 C7 single 1.510 0.020
CEJ C7 O8 double 1.220 0.020
CEJ C10 C7 single 1.510 0.020
CEJ H5C1 C5 single 1.092 0.020
CEJ H5C2 C5 single 1.092 0.020
CEJ H101 C10 single 1.092 0.020
CEJ H102 C10 single 1.092 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
CEJ O8 C7 C5 120.500 3.000
CEJ O8 C7 C10 120.500 3.000
CEJ C5 C7 C10 120.000 3.000
CEJ C7 C5 H5C1 109.470 3.000
CEJ C7 C5 H5C2 109.470 3.000
CEJ C7 C5 C1 109.470 3.000
CEJ H5C1 C5 H5C2 107.900 3.000
CEJ H5C1 C5 C1 109.470 3.000
CEJ H5C2 C5 C1 109.470 3.000
CEJ C5 C1 H1C2 109.470 3.000
CEJ C5 C1 H1C1 109.470 3.000
CEJ C5 C1 C2 109.470 3.000
CEJ H1C2 C1 H1C1 107.900 3.000
CEJ H1C2 C1 C2 109.470 3.000
CEJ H1C1 C1 C2 109.470 3.000
CEJ C7 C10 H102 109.470 3.000
CEJ C7 C10 H101 109.470 3.000
CEJ C7 C10 C2 109.470 3.000
CEJ H102 C10 H101 107.900 3.000
CEJ H102 C10 C2 109.470 3.000
CEJ H101 C10 C2 109.470 3.000
CEJ C10 C2 O3 120.500 3.000
CEJ C10 C2 C1 120.000 3.000
CEJ O3 C2 C1 120.500 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
CEJ var_1 O8 C7 C5 C1 150.000 20.000 3
CEJ var_2 C7 C5 C1 C2 30.000 20.000 3
CEJ var_3 C5 C1 C2 C10 0.000 20.000 3
CEJ var_4 O8 C7 C10 C2 -150.000 20.000 3
CEJ var_5 C7 C10 C2 O3 150.000 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
CEJ plan-1 C2 0.020
CEJ plan-1 C1 0.020
CEJ plan-1 O3 0.020
CEJ plan-1 C10 0.020
CEJ plan-2 C7 0.020
CEJ plan-2 C5 0.020
CEJ plan-2 O8 0.020
CEJ plan-2 C10 0.020
# ------------------------------------------------------
|
