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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
PXF PXF '2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-' non-polymer 34 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PXF
#
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
PXF "O'" O O 0.000 0.000 0.000 0.000
PXF "C'" C C1 0.000 -1.213 0.000 0.008
PXF "H'" H H 0.000 -1.745 0.000 0.944
PXF C9 C CR6 0.000 -1.955 0.000 -1.256
PXF C8 C CR6 0.000 -1.279 0.000 -2.476
PXF F8 F F 0.000 0.073 0.000 -2.499
PXF C7 C CR16 0.000 -1.991 0.000 -3.669
PXF H7 H H 0.000 -1.452 0.000 -4.608
PXF C14 C CR66 0.000 -3.420 0.000 -1.261
PXF C13 C CR66 0.000 -4.097 0.004 -2.496
PXF C6 C CR6 0.000 -3.367 0.000 -3.683
PXF C16 C CH3 0.000 -4.096 0.001 -5.002
PXF H163 H H 0.000 -5.024 0.499 -4.891
PXF H162 H H 0.000 -3.511 0.502 -5.729
PXF H161 H H 0.000 -4.266 -0.997 -5.312
PXF O5 O O2 0.000 -5.447 -0.002 -2.535
PXF N10 N NRD6 0.000 -4.094 0.000 -0.105
PXF C11 C CR66 0.000 -5.412 0.000 -0.105
PXF C1 C CR6 0.000 -6.165 0.000 1.160
PXF C C C1 0.000 -5.464 0.000 2.443
PXF H H H 0.000 -6.025 0.000 3.362
PXF O O O 0.000 -4.250 0.000 2.472
PXF C12 C CR66 0.000 -6.142 -0.001 -1.379
PXF C4 C CR6 0.000 -7.519 0.000 -1.386
PXF C15 C CH3 0.000 -8.256 0.000 -2.700
PXF H153 H H 0.000 -7.993 0.865 -3.253
PXF H152 H H 0.000 -7.993 -0.865 -3.253
PXF H151 H H 0.000 -9.300 0.000 -2.521
PXF C3 C CR6 0.000 -8.243 0.000 -0.189
PXF O3 O O 0.000 -9.465 0.000 -0.225
PXF C2 C CR6 0.000 -7.554 0.000 1.112
PXF N2 N NH2 0.000 -8.283 0.001 2.276
PXF HN22 H H 0.000 -7.814 0.002 3.174
PXF HN21 H H 0.000 -9.296 0.001 2.246
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
PXF "O'" n/a "C'" START
PXF "C'" "O'" C9 .
PXF "H'" "C'" . .
PXF C9 "C'" C14 .
PXF C8 C9 C7 .
PXF F8 C8 . .
PXF C7 C8 H7 .
PXF H7 C7 . .
PXF C14 C9 N10 .
PXF C13 C14 O5 .
PXF C6 C13 C16 .
PXF C16 C6 H161 .
PXF H163 C16 . .
PXF H162 C16 . .
PXF H161 C16 . .
PXF O5 C13 . .
PXF N10 C14 C11 .
PXF C11 N10 C12 .
PXF C1 C11 C .
PXF C C1 O .
PXF H C . .
PXF O C . .
PXF C12 C11 C4 .
PXF C4 C12 C3 .
PXF C15 C4 H151 .
PXF H153 C15 . .
PXF H152 C15 . .
PXF H151 C15 . .
PXF C3 C4 C2 .
PXF O3 C3 . .
PXF C2 C3 N2 .
PXF N2 C2 HN21 .
PXF HN22 N2 . .
PXF HN21 N2 . END
PXF C1 C2 . ADD
PXF O5 C12 . ADD
PXF C6 C7 . 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
PXF C C1 single 1.480 0.020
PXF C1 C2 double 1.487 0.020
PXF C1 C11 single 1.490 0.020
PXF O C double 1.220 0.020
PXF H C single 1.077 0.020
PXF N2 C2 single 1.355 0.020
PXF C2 C3 single 1.487 0.020
PXF HN21 N2 single 1.010 0.020
PXF HN22 N2 single 1.010 0.020
PXF O3 C3 double 1.250 0.020
PXF C3 C4 single 1.487 0.020
PXF C4 C12 double 1.490 0.020
PXF C15 C4 single 1.506 0.020
PXF O5 C12 single 1.370 0.020
PXF O5 C13 single 1.370 0.020
PXF C6 C7 double 1.390 0.020
PXF C6 C13 single 1.490 0.020
PXF C16 C6 single 1.506 0.020
PXF C7 C8 single 1.390 0.020
PXF H7 C7 single 1.083 0.020
PXF F8 C8 single 1.345 0.020
PXF C8 C9 double 1.487 0.020
PXF C9 "C'" single 1.480 0.020
PXF C14 C9 single 1.490 0.020
PXF "C'" "O'" double 1.220 0.020
PXF "H'" "C'" single 1.077 0.020
PXF C11 N10 double 1.350 0.020
PXF N10 C14 single 1.350 0.020
PXF C12 C11 single 1.490 0.020
PXF C13 C14 double 1.490 0.020
PXF H151 C15 single 1.059 0.020
PXF H152 C15 single 1.059 0.020
PXF H153 C15 single 1.059 0.020
PXF H161 C16 single 1.059 0.020
PXF H162 C16 single 1.059 0.020
PXF H163 C16 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
PXF "O'" "C'" "H'" 123.000 3.000
PXF "O'" "C'" C9 120.000 3.000
PXF "H'" "C'" C9 120.000 3.000
PXF "C'" C9 C8 120.000 3.000
PXF "C'" C9 C14 120.000 3.000
PXF C8 C9 C14 120.000 3.000
PXF C9 C8 F8 120.000 3.000
PXF C9 C8 C7 120.000 3.000
PXF F8 C8 C7 120.000 3.000
PXF C8 C7 H7 120.000 3.000
PXF C8 C7 C6 120.000 3.000
PXF H7 C7 C6 120.000 3.000
PXF C9 C14 C13 120.000 3.000
PXF C9 C14 N10 120.000 3.000
PXF C13 C14 N10 120.000 3.000
PXF C14 C13 C6 120.000 3.000
PXF C14 C13 O5 120.000 3.000
PXF C6 C13 O5 120.000 3.000
PXF C13 C6 C16 120.000 3.000
PXF C13 C6 C7 120.000 3.000
PXF C16 C6 C7 120.000 3.000
PXF C6 C16 H163 109.470 3.000
PXF C6 C16 H162 109.470 3.000
PXF C6 C16 H161 109.470 3.000
PXF H163 C16 H162 109.470 3.000
PXF H163 C16 H161 109.470 3.000
PXF H162 C16 H161 109.470 3.000
PXF C13 O5 C12 120.000 3.000
PXF C14 N10 C11 120.000 3.000
PXF N10 C11 C1 120.000 3.000
PXF N10 C11 C12 120.000 3.000
PXF C1 C11 C12 120.000 3.000
PXF C11 C1 C 120.000 3.000
PXF C11 C1 C2 120.000 3.000
PXF C C1 C2 120.000 3.000
PXF C1 C H 120.000 3.000
PXF C1 C O 120.000 3.000
PXF H C O 123.000 3.000
PXF C11 C12 C4 120.000 3.000
PXF C11 C12 O5 120.000 3.000
PXF C4 C12 O5 120.000 3.000
PXF C12 C4 C15 120.000 3.000
PXF C12 C4 C3 120.000 3.000
PXF C15 C4 C3 120.000 3.000
PXF C4 C15 H153 109.470 3.000
PXF C4 C15 H152 109.470 3.000
PXF C4 C15 H151 109.470 3.000
PXF H153 C15 H152 109.470 3.000
PXF H153 C15 H151 109.470 3.000
PXF H152 C15 H151 109.470 3.000
PXF C4 C3 O3 120.000 3.000
PXF C4 C3 C2 120.000 3.000
PXF O3 C3 C2 120.000 3.000
PXF C3 C2 N2 120.000 3.000
PXF C3 C2 C1 120.000 3.000
PXF N2 C2 C1 120.000 3.000
PXF C2 N2 HN22 120.000 3.000
PXF C2 N2 HN21 120.000 3.000
PXF HN22 N2 HN21 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
PXF var_1 "O'" "C'" C9 C14 180.000 20.000 1
PXF CONST_1 "C'" C9 C8 C7 180.000 0.000 0
PXF CONST_2 C9 C8 C7 C6 0.000 0.000 0
PXF CONST_3 "C'" C9 C14 N10 0.000 0.000 0
PXF CONST_4 C9 C14 C13 O5 180.000 0.000 0
PXF CONST_5 C14 C13 C6 C16 180.000 0.000 0
PXF CONST_6 C13 C6 C7 C8 0.000 0.000 0
PXF var_2 C13 C6 C16 H161 -90.299 20.000 1
PXF CONST_7 C14 C13 O5 C12 0.000 0.000 0
PXF CONST_8 C13 O5 C12 C11 0.000 0.000 0
PXF CONST_9 C9 C14 N10 C11 180.000 0.000 0
PXF CONST_10 C14 N10 C11 C12 0.000 0.000 0
PXF CONST_11 N10 C11 C1 C 0.000 0.000 0
PXF CONST_12 C11 C1 C2 C3 0.000 0.000 0
PXF var_3 C11 C1 C O 0.000 20.000 1
PXF CONST_13 N10 C11 C12 C4 180.000 0.000 0
PXF CONST_14 C11 C12 C4 C3 0.000 0.000 0
PXF var_4 C12 C4 C15 H151 179.952 20.000 1
PXF CONST_15 C12 C4 C3 C2 0.000 0.000 0
PXF CONST_16 C4 C3 C2 N2 180.000 0.000 0
PXF CONST_17 C3 C2 N2 HN21 0.048 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
PXF plan-1 C1 0.020
PXF plan-1 C 0.020
PXF plan-1 C2 0.020
PXF plan-1 C11 0.020
PXF plan-1 C3 0.020
PXF plan-1 C4 0.020
PXF plan-1 N2 0.020
PXF plan-1 O3 0.020
PXF plan-1 C12 0.020
PXF plan-1 C15 0.020
PXF plan-1 N10 0.020
PXF plan-1 C14 0.020
PXF plan-1 O5 0.020
PXF plan-1 C9 0.020
PXF plan-1 C13 0.020
PXF plan-1 C6 0.020
PXF plan-1 C7 0.020
PXF plan-1 C8 0.020
PXF plan-1 C16 0.020
PXF plan-1 H7 0.020
PXF plan-1 F8 0.020
PXF plan-1 "C'" 0.020
PXF plan-1 H 0.020
PXF plan-1 HN22 0.020
PXF plan-1 HN21 0.020
PXF plan-1 "H'" 0.020
PXF plan-2 C 0.020
PXF plan-2 C1 0.020
PXF plan-2 O 0.020
PXF plan-2 H 0.020
PXF plan-3 N2 0.020
PXF plan-3 C2 0.020
PXF plan-3 HN21 0.020
PXF plan-3 HN22 0.020
PXF plan-4 "C'" 0.020
PXF plan-4 C9 0.020
PXF plan-4 "O'" 0.020
PXF plan-4 "H'" 0.020
# ------------------------------------------------------
|
