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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
DID DID '4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZE' non-polymer 52 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DID
#
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
DID "N2'" N N 0.000 0.000 0.000 0.000
DID H1 H H 0.000 0.848 0.000 -0.454
DID "C9'" C C 0.000 -1.116 -0.001 -0.671
DID "N1'" N NH2 0.000 -1.091 -0.001 -2.049
DID "H1'2" H H 0.000 -1.956 -0.002 -2.587
DID "H1'1" H H 0.000 -0.207 0.000 -2.555
DID "C4'" C CR6 0.000 -2.411 -0.001 0.046
DID "C5'" C CR16 0.000 -3.607 -0.001 -0.672
DID "H5'" H H 0.000 -3.589 0.003 -1.755
DID "C6'" C CR16 0.000 -4.811 -0.006 -0.001
DID "H6'" H H 0.000 -5.740 -0.013 -0.557
DID "C3'" C CR16 0.000 -2.437 -0.001 1.440
DID "H3'" H H 0.000 -1.510 -0.001 2.000
DID "C2'" C CR16 0.000 -3.645 -0.001 2.105
DID "H2'" H H 0.000 -3.667 -0.001 3.187
DID "C1'" C CR6 0.000 -4.834 -0.001 1.387
DID "O1'" O O2 0.000 -6.022 0.000 2.044
DID "C7'" C CH2 0.000 -7.046 0.000 1.048
DID "H7'1" H H 0.000 -6.947 -0.892 0.424
DID "H7'2" H H 0.000 -6.947 0.891 0.424
DID "C8'" C CH2 0.000 -8.417 0.000 1.726
DID "H8'1" H H 0.000 -8.515 0.891 2.349
DID "H8'2" H H 0.000 -8.515 -0.891 2.349
DID C11 C CH2 0.000 -9.514 0.000 0.659
DID H111 H H 0.000 -9.414 -0.891 0.036
DID H112 H H 0.000 -9.414 0.891 0.036
DID C10 C CH2 0.000 -10.885 0.000 1.336
DID H101 H H 0.000 -10.982 0.891 1.960
DID H102 H H 0.000 -10.982 -0.891 1.960
DID C8 C CH2 0.000 -11.981 0.000 0.270
DID H81 H H 0.000 -11.882 -0.891 -0.353
DID H82 H H 0.000 -11.881 0.891 -0.353
DID C7 C CH2 0.000 -13.352 0.000 0.948
DID H71 H H 0.000 -13.449 0.892 1.571
DID H72 H H 0.000 -13.450 -0.891 1.571
DID O1 O O2 0.000 -14.376 0.000 -0.049
DID C1 C CR6 0.000 -15.565 0.001 0.609
DID C6 C CR16 0.000 -16.754 0.001 -0.108
DID H6 H H 0.000 -16.732 0.001 -1.191
DID C5 C CR16 0.000 -17.961 0.001 0.556
DID H5 H H 0.000 -18.888 0.001 -0.004
DID C2 C CR16 0.000 -15.588 0.001 1.997
DID H2 H H 0.000 -14.658 -0.003 2.554
DID C3 C CR16 0.000 -16.791 0.005 2.668
DID H3 H H 0.000 -16.808 0.011 3.751
DID C4 C CR6 0.000 -17.988 0.001 1.950
DID C9 C C 0.000 -19.282 0.001 2.667
DID N2 N N 0.000 -20.398 0.001 1.996
DID HN2 H H 0.000 -20.396 0.001 1.035
DID N1 N NH2 0.000 -19.306 0.001 4.045
DID HN12 H H 0.000 -18.441 0.001 4.583
DID HN11 H H 0.000 -20.190 0.001 4.552
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
DID "N2'" n/a "C9'" START
DID H1 "N2'" . .
DID "C9'" "N2'" "C4'" .
DID "N1'" "C9'" "H1'1" .
DID "H1'2" "N1'" . .
DID "H1'1" "N1'" . .
DID "C4'" "C9'" "C3'" .
DID "C5'" "C4'" "C6'" .
DID "H5'" "C5'" . .
DID "C6'" "C5'" "H6'" .
DID "H6'" "C6'" . .
DID "C3'" "C4'" "C2'" .
DID "H3'" "C3'" . .
DID "C2'" "C3'" "C1'" .
DID "H2'" "C2'" . .
DID "C1'" "C2'" "O1'" .
DID "O1'" "C1'" "C7'" .
DID "C7'" "O1'" "C8'" .
DID "H7'1" "C7'" . .
DID "H7'2" "C7'" . .
DID "C8'" "C7'" C11 .
DID "H8'1" "C8'" . .
DID "H8'2" "C8'" . .
DID C11 "C8'" C10 .
DID H111 C11 . .
DID H112 C11 . .
DID C10 C11 C8 .
DID H101 C10 . .
DID H102 C10 . .
DID C8 C10 C7 .
DID H81 C8 . .
DID H82 C8 . .
DID C7 C8 O1 .
DID H71 C7 . .
DID H72 C7 . .
DID O1 C7 C1 .
DID C1 O1 C2 .
DID C6 C1 C5 .
DID H6 C6 . .
DID C5 C6 H5 .
DID H5 C5 . .
DID C2 C1 C3 .
DID H2 C2 . .
DID C3 C2 C4 .
DID H3 C3 . .
DID C4 C3 C9 .
DID C9 C4 N1 .
DID N2 C9 HN2 .
DID HN2 N2 . .
DID N1 C9 HN11 .
DID HN12 N1 . .
DID HN11 N1 . END
DID C4 C5 . ADD
DID "C1'" "C6'" . 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
DID C4 C5 double 1.390 0.020
DID C4 C3 single 1.390 0.020
DID C9 C4 single 1.500 0.020
DID C5 C6 single 1.390 0.020
DID H5 C5 single 1.083 0.020
DID C6 C1 double 1.390 0.020
DID H6 C6 single 1.083 0.020
DID C2 C1 single 1.390 0.020
DID C1 O1 single 1.370 0.020
DID C3 C2 double 1.390 0.020
DID H2 C2 single 1.083 0.020
DID H3 C3 single 1.083 0.020
DID N1 C9 single 1.332 0.020
DID N2 C9 double 1.260 0.020
DID HN11 N1 single 1.010 0.020
DID HN12 N1 single 1.010 0.020
DID HN2 N2 single 0.954 0.020
DID O1 C7 single 1.426 0.020
DID C7 C8 single 1.524 0.020
DID H71 C7 single 1.092 0.020
DID H72 C7 single 1.092 0.020
DID C8 C10 single 1.524 0.020
DID H81 C8 single 1.092 0.020
DID H82 C8 single 1.092 0.020
DID C10 C11 single 1.524 0.020
DID H101 C10 single 1.092 0.020
DID H102 C10 single 1.092 0.020
DID C11 "C8'" single 1.524 0.020
DID H111 C11 single 1.092 0.020
DID H112 C11 single 1.092 0.020
DID "C8'" "C7'" single 1.524 0.020
DID "H8'1" "C8'" single 1.092 0.020
DID "H8'2" "C8'" single 1.092 0.020
DID "C7'" "O1'" single 1.426 0.020
DID "H7'1" "C7'" single 1.092 0.020
DID "H7'2" "C7'" single 1.092 0.020
DID "O1'" "C1'" single 1.370 0.020
DID "C1'" "C6'" double 1.390 0.020
DID "C1'" "C2'" single 1.390 0.020
DID "C6'" "C5'" single 1.390 0.020
DID "H6'" "C6'" single 1.083 0.020
DID "C5'" "C4'" double 1.390 0.020
DID "H5'" "C5'" single 1.083 0.020
DID "C3'" "C4'" single 1.390 0.020
DID "C4'" "C9'" single 1.500 0.020
DID "C2'" "C3'" double 1.390 0.020
DID "H3'" "C3'" single 1.083 0.020
DID "H2'" "C2'" single 1.083 0.020
DID "N1'" "C9'" single 1.332 0.020
DID "C9'" "N2'" double 1.260 0.020
DID "H1'1" "N1'" single 1.010 0.020
DID "H1'2" "N1'" single 1.010 0.020
DID H1 "N2'" single 0.954 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
DID H1 "N2'" "C9'" 120.000 3.000
DID "N2'" "C9'" "N1'" 120.000 3.000
DID "N2'" "C9'" "C4'" 120.000 3.000
DID "N1'" "C9'" "C4'" 120.000 3.000
DID "C9'" "N1'" "H1'2" 120.000 3.000
DID "C9'" "N1'" "H1'1" 120.000 3.000
DID "H1'2" "N1'" "H1'1" 120.000 3.000
DID "C9'" "C4'" "C5'" 120.000 3.000
DID "C9'" "C4'" "C3'" 120.000 3.000
DID "C5'" "C4'" "C3'" 120.000 3.000
DID "C4'" "C5'" "H5'" 120.000 3.000
DID "C4'" "C5'" "C6'" 120.000 3.000
DID "H5'" "C5'" "C6'" 120.000 3.000
DID "C5'" "C6'" "H6'" 120.000 3.000
DID "C5'" "C6'" "C1'" 120.000 3.000
DID "H6'" "C6'" "C1'" 120.000 3.000
DID "C4'" "C3'" "H3'" 120.000 3.000
DID "C4'" "C3'" "C2'" 120.000 3.000
DID "H3'" "C3'" "C2'" 120.000 3.000
DID "C3'" "C2'" "H2'" 120.000 3.000
DID "C3'" "C2'" "C1'" 120.000 3.000
DID "H2'" "C2'" "C1'" 120.000 3.000
DID "C2'" "C1'" "O1'" 120.000 3.000
DID "C2'" "C1'" "C6'" 120.000 3.000
DID "O1'" "C1'" "C6'" 120.000 3.000
DID "C1'" "O1'" "C7'" 120.000 3.000
DID "O1'" "C7'" "H7'1" 109.470 3.000
DID "O1'" "C7'" "H7'2" 109.470 3.000
DID "O1'" "C7'" "C8'" 109.470 3.000
DID "H7'1" "C7'" "H7'2" 107.900 3.000
DID "H7'1" "C7'" "C8'" 109.470 3.000
DID "H7'2" "C7'" "C8'" 109.470 3.000
DID "C7'" "C8'" "H8'1" 109.470 3.000
DID "C7'" "C8'" "H8'2" 109.470 3.000
DID "C7'" "C8'" C11 111.000 3.000
DID "H8'1" "C8'" "H8'2" 107.900 3.000
DID "H8'1" "C8'" C11 109.470 3.000
DID "H8'2" "C8'" C11 109.470 3.000
DID "C8'" C11 H111 109.470 3.000
DID "C8'" C11 H112 109.470 3.000
DID "C8'" C11 C10 111.000 3.000
DID H111 C11 H112 107.900 3.000
DID H111 C11 C10 109.470 3.000
DID H112 C11 C10 109.470 3.000
DID C11 C10 H101 109.470 3.000
DID C11 C10 H102 109.470 3.000
DID C11 C10 C8 111.000 3.000
DID H101 C10 H102 107.900 3.000
DID H101 C10 C8 109.470 3.000
DID H102 C10 C8 109.470 3.000
DID C10 C8 H81 109.470 3.000
DID C10 C8 H82 109.470 3.000
DID C10 C8 C7 111.000 3.000
DID H81 C8 H82 107.900 3.000
DID H81 C8 C7 109.470 3.000
DID H82 C8 C7 109.470 3.000
DID C8 C7 H71 109.470 3.000
DID C8 C7 H72 109.470 3.000
DID C8 C7 O1 109.470 3.000
DID H71 C7 H72 107.900 3.000
DID H71 C7 O1 109.470 3.000
DID H72 C7 O1 109.470 3.000
DID C7 O1 C1 120.000 3.000
DID O1 C1 C6 120.000 3.000
DID O1 C1 C2 120.000 3.000
DID C6 C1 C2 120.000 3.000
DID C1 C6 H6 120.000 3.000
DID C1 C6 C5 120.000 3.000
DID H6 C6 C5 120.000 3.000
DID C6 C5 H5 120.000 3.000
DID C6 C5 C4 120.000 3.000
DID H5 C5 C4 120.000 3.000
DID C1 C2 H2 120.000 3.000
DID C1 C2 C3 120.000 3.000
DID H2 C2 C3 120.000 3.000
DID C2 C3 H3 120.000 3.000
DID C2 C3 C4 120.000 3.000
DID H3 C3 C4 120.000 3.000
DID C3 C4 C9 120.000 3.000
DID C3 C4 C5 120.000 3.000
DID C9 C4 C5 120.000 3.000
DID C4 C9 N2 120.000 3.000
DID C4 C9 N1 120.000 3.000
DID N2 C9 N1 120.000 3.000
DID C9 N2 HN2 120.000 3.000
DID C9 N1 HN12 120.000 3.000
DID C9 N1 HN11 120.000 3.000
DID HN12 N1 HN11 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
DID CONST_1 H1 "N2'" "C9'" "C4'" 180.000 0.000 0
DID CONST_2 "N2'" "C9'" "N1'" "H1'1" 0.000 0.000 0
DID var_1 "N2'" "C9'" "C4'" "C3'" -0.051 20.000 1
DID CONST_3 "C9'" "C4'" "C5'" "C6'" 180.000 0.000 0
DID CONST_4 "C4'" "C5'" "C6'" "C1'" 0.000 0.000 0
DID CONST_5 "C9'" "C4'" "C3'" "C2'" 180.000 0.000 0
DID CONST_6 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
DID CONST_7 "C3'" "C2'" "C1'" "O1'" 180.000 0.000 0
DID CONST_8 "C2'" "C1'" "C6'" "C5'" 0.000 0.000 0
DID var_2 "C2'" "C1'" "O1'" "C7'" 180.000 20.000 1
DID var_3 "C1'" "O1'" "C7'" "C8'" 180.000 20.000 1
DID var_4 "O1'" "C7'" "C8'" C11 180.000 20.000 3
DID var_5 "C7'" "C8'" C11 C10 180.000 20.000 3
DID var_6 "C8'" C11 C10 C8 180.000 20.000 3
DID var_7 C11 C10 C8 C7 180.000 20.000 3
DID var_8 C10 C8 C7 O1 180.000 20.000 3
DID var_9 C8 C7 O1 C1 180.000 20.000 1
DID var_10 C7 O1 C1 C2 0.000 20.000 1
DID CONST_9 O1 C1 C6 C5 180.000 0.000 0
DID CONST_10 C1 C6 C5 C4 0.000 0.000 0
DID CONST_11 O1 C1 C2 C3 180.000 0.000 0
DID CONST_12 C1 C2 C3 C4 0.000 0.000 0
DID CONST_13 C2 C3 C4 C9 180.000 0.000 0
DID CONST_14 C3 C4 C5 C6 0.000 0.000 0
DID var_11 C3 C4 C9 N1 -0.190 20.000 1
DID CONST_15 C4 C9 N2 HN2 0.000 0.000 0
DID CONST_16 C4 C9 N1 HN11 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
DID plan-1 C4 0.020
DID plan-1 C5 0.020
DID plan-1 C3 0.020
DID plan-1 C9 0.020
DID plan-1 C6 0.020
DID plan-1 C1 0.020
DID plan-1 C2 0.020
DID plan-1 H5 0.020
DID plan-1 H6 0.020
DID plan-1 O1 0.020
DID plan-1 H2 0.020
DID plan-1 H3 0.020
DID plan-2 C9 0.020
DID plan-2 C4 0.020
DID plan-2 N1 0.020
DID plan-2 N2 0.020
DID plan-2 HN2 0.020
DID plan-2 HN12 0.020
DID plan-2 HN11 0.020
DID plan-3 N1 0.020
DID plan-3 C9 0.020
DID plan-3 HN11 0.020
DID plan-3 HN12 0.020
DID plan-4 "C1'" 0.020
DID plan-4 "O1'" 0.020
DID plan-4 "C6'" 0.020
DID plan-4 "C2'" 0.020
DID plan-4 "C5'" 0.020
DID plan-4 "C4'" 0.020
DID plan-4 "C3'" 0.020
DID plan-4 "H6'" 0.020
DID plan-4 "H5'" 0.020
DID plan-4 "C9'" 0.020
DID plan-4 "H3'" 0.020
DID plan-4 "H2'" 0.020
DID plan-5 "C9'" 0.020
DID plan-5 "C4'" 0.020
DID plan-5 "N1'" 0.020
DID plan-5 "N2'" 0.020
DID plan-5 H1 0.020
DID plan-5 "H1'2" 0.020
DID plan-5 "H1'1" 0.020
DID plan-6 "N1'" 0.020
DID plan-6 "C9'" 0.020
DID plan-6 "H1'1" 0.020
DID plan-6 "H1'2" 0.020
# ------------------------------------------------------
|
