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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
XM5 XM5 '6-methoxy-9-methyl[1,3]dioxolo[4,5-h' non-polymer 28 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XM5
#
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
XM5 O15 O O 0.000 0.000 0.000 0.000
XM5 C9 C CR6 0.000 -1.220 -0.023 -0.004
XM5 C8 C CR16 0.000 -1.925 1.190 0.020
XM5 H8 H H 0.000 -1.384 2.128 0.047
XM5 C7 C CR6 0.000 -3.291 1.191 0.010
XM5 O16 O O2 0.000 -3.984 2.354 0.029
XM5 C17 C CH3 0.000 -3.221 3.562 0.051
XM5 H17B H H 0.000 -2.607 3.609 -0.811
XM5 H17A H H 0.000 -3.876 4.394 0.063
XM5 H17 H H 0.000 -2.612 3.580 0.918
XM5 C2 C CR66 0.000 -3.991 -0.100 -0.014
XM5 C3 C CR66 0.000 -3.231 -1.283 -0.032
XM5 N10 N NR6 0.000 -1.852 -1.209 -0.026
XM5 C14 C CH3 0.000 -1.064 -2.444 -0.044
XM5 H14B H H 0.000 -1.299 -3.025 0.810
XM5 H14A H H 0.000 -1.293 -2.995 -0.919
XM5 H14 H H 0.000 -0.033 -2.205 -0.036
XM5 C1 C CR16 0.000 -5.387 -0.165 -0.020
XM5 H1 H H 0.000 -5.973 0.746 -0.007
XM5 C6 C CR16 0.000 -6.012 -1.378 -0.043
XM5 H6 H H 0.000 -7.094 -1.424 -0.048
XM5 C5 C CR6 0.000 -5.271 -2.557 -0.059
XM5 O13 O O2 0.000 -5.665 -3.865 -0.083
XM5 C12 C CH2 0.000 -4.510 -4.623 0.322
XM5 H12A H H 0.000 -4.447 -5.585 -0.191
XM5 H12 H H 0.000 -4.479 -4.785 1.401
XM5 O11 O O2 0.000 -3.402 -3.792 -0.073
XM5 C4 C CR6 0.000 -3.883 -2.514 -0.054
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
XM5 O15 n/a C9 START
XM5 C9 O15 C8 .
XM5 C8 C9 C7 .
XM5 H8 C8 . .
XM5 C7 C8 C2 .
XM5 O16 C7 C17 .
XM5 C17 O16 H17 .
XM5 H17B C17 . .
XM5 H17A C17 . .
XM5 H17 C17 . .
XM5 C2 C7 C1 .
XM5 C3 C2 N10 .
XM5 N10 C3 C14 .
XM5 C14 N10 H14 .
XM5 H14B C14 . .
XM5 H14A C14 . .
XM5 H14 C14 . .
XM5 C1 C2 C6 .
XM5 H1 C1 . .
XM5 C6 C1 C5 .
XM5 H6 C6 . .
XM5 C5 C6 O13 .
XM5 O13 C5 C12 .
XM5 C12 O13 O11 .
XM5 H12A C12 . .
XM5 H12 C12 . .
XM5 O11 C12 C4 .
XM5 C4 O11 . END
XM5 C9 N10 . ADD
XM5 C3 C4 . ADD
XM5 C4 C5 . 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
XM5 C9 O15 double 1.250 0.020
XM5 C8 C9 single 1.390 0.020
XM5 C9 N10 single 1.410 0.020
XM5 N10 C3 single 1.410 0.020
XM5 C14 N10 single 1.465 0.020
XM5 H14 C14 single 1.059 0.020
XM5 H14A C14 single 1.059 0.020
XM5 H14B C14 single 1.059 0.020
XM5 C3 C2 double 1.490 0.020
XM5 C3 C4 single 1.490 0.020
XM5 C4 C5 double 1.487 0.020
XM5 C4 O11 single 1.370 0.020
XM5 C5 C6 single 1.390 0.020
XM5 O13 C5 single 1.370 0.020
XM5 C12 O13 single 1.426 0.020
XM5 O11 C12 single 1.426 0.020
XM5 H12 C12 single 1.092 0.020
XM5 H12A C12 single 1.092 0.020
XM5 C6 C1 double 1.390 0.020
XM5 H6 C6 single 1.083 0.020
XM5 C1 C2 single 1.390 0.020
XM5 H1 C1 single 1.083 0.020
XM5 C2 C7 single 1.490 0.020
XM5 O16 C7 single 1.370 0.020
XM5 C7 C8 double 1.390 0.020
XM5 H8 C8 single 1.083 0.020
XM5 C17 O16 single 1.426 0.020
XM5 H17 C17 single 1.059 0.020
XM5 H17A C17 single 1.059 0.020
XM5 H17B C17 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
XM5 O15 C9 C8 120.000 3.000
XM5 O15 C9 N10 120.000 3.000
XM5 C8 C9 N10 120.000 3.000
XM5 C9 C8 H8 120.000 3.000
XM5 C9 C8 C7 120.000 3.000
XM5 H8 C8 C7 120.000 3.000
XM5 C8 C7 O16 120.000 3.000
XM5 C8 C7 C2 120.000 3.000
XM5 O16 C7 C2 120.000 3.000
XM5 C7 O16 C17 120.000 3.000
XM5 O16 C17 H17B 109.470 3.000
XM5 O16 C17 H17A 109.470 3.000
XM5 O16 C17 H17 109.470 3.000
XM5 H17B C17 H17A 109.470 3.000
XM5 H17B C17 H17 109.470 3.000
XM5 H17A C17 H17 109.470 3.000
XM5 C7 C2 C3 120.000 3.000
XM5 C7 C2 C1 120.000 3.000
XM5 C3 C2 C1 120.000 3.000
XM5 C2 C3 N10 120.000 3.000
XM5 C2 C3 C4 120.000 3.000
XM5 N10 C3 C4 120.000 3.000
XM5 C3 N10 C14 120.000 3.000
XM5 C3 N10 C9 120.000 3.000
XM5 C14 N10 C9 120.000 3.000
XM5 N10 C14 H14B 109.470 3.000
XM5 N10 C14 H14A 109.470 3.000
XM5 N10 C14 H14 109.470 3.000
XM5 H14B C14 H14A 109.470 3.000
XM5 H14B C14 H14 109.470 3.000
XM5 H14A C14 H14 109.470 3.000
XM5 C2 C1 H1 120.000 3.000
XM5 C2 C1 C6 120.000 3.000
XM5 H1 C1 C6 120.000 3.000
XM5 C1 C6 H6 120.000 3.000
XM5 C1 C6 C5 120.000 3.000
XM5 H6 C6 C5 120.000 3.000
XM5 C6 C5 O13 120.000 3.000
XM5 C6 C5 C4 120.000 3.000
XM5 O13 C5 C4 120.000 3.000
XM5 C5 O13 C12 120.000 3.000
XM5 O13 C12 H12A 109.470 3.000
XM5 O13 C12 H12 109.470 3.000
XM5 O13 C12 O11 109.500 3.000
XM5 H12A C12 H12 107.900 3.000
XM5 H12A C12 O11 109.470 3.000
XM5 H12 C12 O11 109.470 3.000
XM5 C12 O11 C4 120.000 3.000
XM5 O11 C4 C3 120.000 3.000
XM5 O11 C4 C5 120.000 3.000
XM5 C3 C4 C5 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
XM5 CONST_1 O15 C9 N10 C3 180.000 0.000 0
XM5 CONST_2 O15 C9 C8 C7 180.000 0.000 0
XM5 CONST_3 C9 C8 C7 C2 0.000 0.000 0
XM5 var_1 C8 C7 O16 C17 0.348 20.000 1
XM5 var_2 C7 O16 C17 H17 -60.032 20.000 1
XM5 CONST_4 C8 C7 C2 C1 180.000 0.000 0
XM5 CONST_5 C7 C2 C3 N10 0.000 0.000 0
XM5 CONST_6 C2 C3 C4 O11 180.000 0.000 0
XM5 CONST_7 C2 C3 N10 C14 180.000 0.000 0
XM5 var_3 C3 N10 C14 H14 -179.997 20.000 1
XM5 CONST_8 C7 C2 C1 C6 180.000 0.000 0
XM5 CONST_9 C2 C1 C6 C5 0.000 0.000 0
XM5 CONST_10 C1 C6 C5 O13 180.000 0.000 0
XM5 var_4 C6 C5 O13 C12 -150.000 20.000 1
XM5 var_5 C5 O13 C12 O11 -30.000 20.000 1
XM5 var_6 O13 C12 O11 C4 30.000 20.000 1
XM5 var_7 C12 O11 C4 C3 150.000 20.000 1
XM5 CONST_11 O11 C4 C5 C6 180.000 0.000 0
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
XM5 plan-1 C9 0.020
XM5 plan-1 O15 0.020
XM5 plan-1 N10 0.020
XM5 plan-1 C8 0.020
XM5 plan-1 C7 0.020
XM5 plan-1 C14 0.020
XM5 plan-1 C3 0.020
XM5 plan-1 C4 0.020
XM5 plan-1 C2 0.020
XM5 plan-1 C5 0.020
XM5 plan-1 C6 0.020
XM5 plan-1 C1 0.020
XM5 plan-1 O11 0.020
XM5 plan-1 O13 0.020
XM5 plan-1 H6 0.020
XM5 plan-1 H1 0.020
XM5 plan-1 O16 0.020
XM5 plan-1 H8 0.020
# ------------------------------------------------------
|
