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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
XXP XXP '2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIE' non-polymer 17 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XXP
#
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
XXP O13 O OC -0.500 0.000 0.000 0.000
XXP C1 C C 0.000 -0.993 -0.658 -0.382
XXP O12 O OC -0.500 -1.029 -1.842 -0.782
XXP C2 C C 0.000 -2.226 0.184 -0.267
XXP O11 O O 0.000 -2.101 1.321 0.156
XXP C3 C C1 0.000 -3.499 -0.467 -0.657
XXP H3 H H 0.000 -3.623 -1.529 -0.534
XXP C4 C C1 0.000 -4.496 0.274 -1.162
XXP H4 H H 0.000 -5.399 -0.250 -1.427
XXP C5 C C 0.000 -4.486 1.701 -1.388
XXP N7 N N 1.000 -5.645 2.492 -1.106
XXP O9 O O -1.000 -6.383 2.099 -0.197
XXP O8 O O 0.000 -5.813 3.503 -1.795
XXP C6 C C1 0.000 -3.468 2.431 -1.857
XXP H6 H H 0.000 -3.615 3.492 -1.971
XXP O10 O OH1 0.000 -2.249 1.908 -2.201
XXP HO10 H H 0.000 -1.426 2.390 -2.001
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
XXP O13 n/a C1 START
XXP C1 O13 C2 .
XXP O12 C1 . .
XXP C2 C1 C3 .
XXP O11 C2 . .
XXP C3 C2 C4 .
XXP H3 C3 . .
XXP C4 C3 C5 .
XXP H4 C4 . .
XXP C5 C4 C6 .
XXP N7 C5 O8 .
XXP O9 N7 . .
XXP O8 N7 . .
XXP C6 C5 O10 .
XXP H6 C6 . .
XXP O10 C6 HO10 .
XXP HO10 O10 . 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
XXP O8 N7 double 1.220 0.020
XXP N7 C5 single 1.330 0.020
XXP O9 N7 single 1.400 0.020
XXP C5 C4 single 1.475 0.020
XXP C6 C5 double 1.340 0.020
XXP O10 C6 single 1.330 0.020
XXP H6 C6 single 1.077 0.020
XXP HO10 O10 single 0.967 0.020
XXP C4 C3 double 1.330 0.020
XXP H4 C4 single 1.077 0.020
XXP C3 C2 single 1.475 0.020
XXP H3 C3 single 1.077 0.020
XXP O11 C2 double 1.220 0.020
XXP C2 C1 single 1.460 0.020
XXP O12 C1 deloc 1.250 0.020
XXP C1 O13 deloc 1.250 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
XXP O13 C1 O12 123.000 3.000
XXP O13 C1 C2 120.000 3.000
XXP O12 C1 C2 120.000 3.000
XXP C1 C2 O11 120.500 3.000
XXP C1 C2 C3 120.000 3.000
XXP O11 C2 C3 120.500 3.000
XXP C2 C3 H3 120.000 3.000
XXP C2 C3 C4 120.000 3.000
XXP H3 C3 C4 120.000 3.000
XXP C3 C4 H4 120.000 3.000
XXP C3 C4 C5 120.000 3.000
XXP H4 C4 C5 120.000 3.000
XXP C4 C5 N7 116.500 3.000
XXP C4 C5 C6 120.000 3.000
XXP N7 C5 C6 116.500 3.000
XXP C5 N7 O9 120.000 3.000
XXP C5 N7 O8 120.000 3.000
XXP O9 N7 O8 120.000 3.000
XXP C5 C6 H6 120.000 3.000
XXP C5 C6 O10 120.000 3.000
XXP H6 C6 O10 120.000 3.000
XXP C6 O10 HO10 120.000 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
XXP var_1 O13 C1 C2 C3 -178.735 20.000 1
XXP var_2 C1 C2 C3 C4 -150.017 20.000 1
XXP CONST_1 C2 C3 C4 C5 0.055 0.000 0
XXP var_3 C3 C4 C5 C6 39.972 20.000 1
XXP CONST_2 C4 C5 N7 O8 180.000 0.000 0
XXP CONST_3 C4 C5 C6 O10 -0.029 0.000 0
XXP var_4 C5 C6 O10 HO10 -141.162 20.000 1
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
XXP plan-1 N7 0.020
XXP plan-1 O8 0.020
XXP plan-1 O9 0.020
XXP plan-1 C5 0.020
XXP plan-2 C5 0.020
XXP plan-2 N7 0.020
XXP plan-2 C6 0.020
XXP plan-2 C4 0.020
XXP plan-2 O10 0.020
XXP plan-2 H6 0.020
XXP plan-2 H4 0.020
XXP plan-3 C4 0.020
XXP plan-3 C5 0.020
XXP plan-3 C3 0.020
XXP plan-3 H4 0.020
XXP plan-3 C2 0.020
XXP plan-3 H3 0.020
XXP plan-4 C2 0.020
XXP plan-4 C3 0.020
XXP plan-4 O11 0.020
XXP plan-4 C1 0.020
XXP plan-4 H3 0.020
XXP plan-5 C1 0.020
XXP plan-5 C2 0.020
XXP plan-5 O12 0.020
XXP plan-5 O13 0.020
# ------------------------------------------------------
|
