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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
XAO XAO 'CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-MET' non-polymer 46 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XAO
#
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
XAO O3 O OH1 0.000 0.000 0.000 0.000
XAO HO3 H H 0.000 0.112 0.960 -0.002
XAO C3 C CH1 0.000 -0.997 -0.360 0.959
XAO H3 H H 0.000 -1.125 -1.452 0.962
XAO C4 C CH2 0.000 -0.559 0.107 2.349
XAO H41 H H 0.000 -1.322 -0.166 3.081
XAO H42 H H 0.000 -0.432 1.192 2.344
XAO C5 C CH1 0.000 0.767 -0.561 2.717
XAO H5 H H 0.000 1.533 -0.285 1.980
XAO C7 C CH3 0.000 0.589 -2.080 2.722
XAO H73 H H 0.000 0.286 -2.404 1.760
XAO H72 H H 0.000 1.507 -2.543 2.976
XAO H71 H H 0.000 -0.150 -2.348 3.432
XAO C6 C CH3 0.000 1.205 -0.094 4.106
XAO H63 H H 0.000 1.330 0.958 4.103
XAO H62 H H 0.000 0.467 -0.359 4.819
XAO H61 H H 0.000 2.123 -0.557 4.362
XAO C2 C CH1 0.000 -2.322 0.309 0.590
XAO H2 H H 0.000 -2.194 1.400 0.587
XAO O2 O OH1 0.000 -3.319 -0.050 1.549
XAO HO2 H H 0.000 -3.431 -1.011 1.552
XAO C1 C CH1 0.000 -2.759 -0.158 -0.799
XAO H1 H H 0.000 -1.992 0.119 -1.536
XAO N N NH2 0.000 -2.930 -1.617 -0.794
XAO HN2 H H 0.000 -2.378 -2.198 -1.414
XAO HN1 H H 0.000 -3.600 -2.052 -0.172
XAO "C7'" C CH2 0.000 -4.085 0.510 -1.167
XAO "H7'1" H H 0.000 -3.957 1.594 -1.169
XAO "H7'2" H H 0.000 -4.846 0.236 -0.434
XAO "C1'" C CH1 0.000 -4.522 0.044 -2.557
XAO "H1'" H H 0.000 -4.651 -1.048 -2.554
XAO "C6'" C CH2 0.000 -3.456 0.428 -3.583
XAO "H6'1" H H 0.000 -2.509 -0.049 -3.320
XAO "H6'2" H H 0.000 -3.327 1.513 -3.585
XAO "C5'" C CH2 0.000 -3.893 -0.037 -4.973
XAO "H5'1" H H 0.000 -4.018 -1.122 -4.970
XAO "H5'2" H H 0.000 -3.131 0.238 -5.705
XAO "C4'" C CH2 0.000 -5.220 0.630 -5.341
XAO "H4'1" H H 0.000 -5.531 0.296 -6.333
XAO "H4'2" H H 0.000 -5.092 1.714 -5.346
XAO "C3'" C CH2 0.000 -6.286 0.246 -4.315
XAO "H3'1" H H 0.000 -6.414 -0.838 -4.314
XAO "H3'2" H H 0.000 -7.232 0.723 -4.580
XAO "C2'" C CH2 0.000 -5.849 0.711 -2.925
XAO "H2'2" H H 0.000 -6.612 0.436 -2.193
XAO "H2'1" H H 0.000 -5.723 1.796 -2.928
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
XAO O3 n/a C3 START
XAO HO3 O3 . .
XAO C3 O3 C2 .
XAO H3 C3 . .
XAO C4 C3 C5 .
XAO H41 C4 . .
XAO H42 C4 . .
XAO C5 C4 C6 .
XAO H5 C5 . .
XAO C7 C5 H71 .
XAO H73 C7 . .
XAO H72 C7 . .
XAO H71 C7 . .
XAO C6 C5 H61 .
XAO H63 C6 . .
XAO H62 C6 . .
XAO H61 C6 . .
XAO C2 C3 C1 .
XAO H2 C2 . .
XAO O2 C2 HO2 .
XAO HO2 O2 . .
XAO C1 C2 "C7'" .
XAO H1 C1 . .
XAO N C1 HN1 .
XAO HN2 N . .
XAO HN1 N . .
XAO "C7'" C1 "C1'" .
XAO "H7'1" "C7'" . .
XAO "H7'2" "C7'" . .
XAO "C1'" "C7'" "C6'" .
XAO "H1'" "C1'" . .
XAO "C6'" "C1'" "C5'" .
XAO "H6'1" "C6'" . .
XAO "H6'2" "C6'" . .
XAO "C5'" "C6'" "C4'" .
XAO "H5'1" "C5'" . .
XAO "H5'2" "C5'" . .
XAO "C4'" "C5'" "C3'" .
XAO "H4'1" "C4'" . .
XAO "H4'2" "C4'" . .
XAO "C3'" "C4'" "C2'" .
XAO "H3'1" "C3'" . .
XAO "H3'2" "C3'" . .
XAO "C2'" "C3'" "H2'1" .
XAO "H2'2" "C2'" . .
XAO "H2'1" "C2'" . END
XAO "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
XAO N C1 single 1.450 0.020
XAO C1 C2 single 1.524 0.020
XAO "C7'" C1 single 1.524 0.020
XAO H1 C1 single 1.099 0.020
XAO HN1 N single 1.010 0.020
XAO HN2 N single 1.010 0.020
XAO O2 C2 single 1.432 0.020
XAO C2 C3 single 1.524 0.020
XAO H2 C2 single 1.099 0.020
XAO HO2 O2 single 0.967 0.020
XAO C3 O3 single 1.432 0.020
XAO C4 C3 single 1.524 0.020
XAO H3 C3 single 1.099 0.020
XAO HO3 O3 single 0.967 0.020
XAO C5 C4 single 1.524 0.020
XAO H41 C4 single 1.092 0.020
XAO H42 C4 single 1.092 0.020
XAO C6 C5 single 1.524 0.020
XAO C7 C5 single 1.524 0.020
XAO H5 C5 single 1.099 0.020
XAO H61 C6 single 1.059 0.020
XAO H62 C6 single 1.059 0.020
XAO H63 C6 single 1.059 0.020
XAO H71 C7 single 1.059 0.020
XAO H72 C7 single 1.059 0.020
XAO H73 C7 single 1.059 0.020
XAO "C1'" "C7'" single 1.524 0.020
XAO "H7'1" "C7'" single 1.092 0.020
XAO "H7'2" "C7'" single 1.092 0.020
XAO "C1'" "C2'" single 1.524 0.020
XAO "C6'" "C1'" single 1.524 0.020
XAO "H1'" "C1'" single 1.099 0.020
XAO "C2'" "C3'" single 1.524 0.020
XAO "H2'1" "C2'" single 1.092 0.020
XAO "H2'2" "C2'" single 1.092 0.020
XAO "C5'" "C6'" single 1.524 0.020
XAO "H6'1" "C6'" single 1.092 0.020
XAO "H6'2" "C6'" single 1.092 0.020
XAO "C3'" "C4'" single 1.524 0.020
XAO "H3'1" "C3'" single 1.092 0.020
XAO "H3'2" "C3'" single 1.092 0.020
XAO "C4'" "C5'" single 1.524 0.020
XAO "H5'1" "C5'" single 1.092 0.020
XAO "H5'2" "C5'" single 1.092 0.020
XAO "H4'1" "C4'" single 1.092 0.020
XAO "H4'2" "C4'" 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
XAO HO3 O3 C3 109.470 3.000
XAO O3 C3 H3 109.470 3.000
XAO O3 C3 C4 109.470 3.000
XAO O3 C3 C2 109.470 3.000
XAO H3 C3 C4 108.340 3.000
XAO H3 C3 C2 108.340 3.000
XAO C4 C3 C2 111.000 3.000
XAO C3 C4 H41 109.470 3.000
XAO C3 C4 H42 109.470 3.000
XAO C3 C4 C5 111.000 3.000
XAO H41 C4 H42 107.900 3.000
XAO H41 C4 C5 109.470 3.000
XAO H42 C4 C5 109.470 3.000
XAO C4 C5 H5 108.340 3.000
XAO C4 C5 C7 111.000 3.000
XAO C4 C5 C6 111.000 3.000
XAO H5 C5 C7 108.340 3.000
XAO H5 C5 C6 108.340 3.000
XAO C7 C5 C6 111.000 3.000
XAO C5 C7 H73 109.470 3.000
XAO C5 C7 H72 109.470 3.000
XAO C5 C7 H71 109.470 3.000
XAO H73 C7 H72 109.470 3.000
XAO H73 C7 H71 109.470 3.000
XAO H72 C7 H71 109.470 3.000
XAO C5 C6 H63 109.470 3.000
XAO C5 C6 H62 109.470 3.000
XAO C5 C6 H61 109.470 3.000
XAO H63 C6 H62 109.470 3.000
XAO H63 C6 H61 109.470 3.000
XAO H62 C6 H61 109.470 3.000
XAO C3 C2 H2 108.340 3.000
XAO C3 C2 O2 109.470 3.000
XAO C3 C2 C1 111.000 3.000
XAO H2 C2 O2 109.470 3.000
XAO H2 C2 C1 108.340 3.000
XAO O2 C2 C1 109.470 3.000
XAO C2 O2 HO2 109.470 3.000
XAO C2 C1 H1 108.340 3.000
XAO C2 C1 N 109.470 3.000
XAO C2 C1 "C7'" 111.000 3.000
XAO H1 C1 N 109.470 3.000
XAO H1 C1 "C7'" 108.340 3.000
XAO N C1 "C7'" 109.470 3.000
XAO C1 N HN2 120.000 3.000
XAO C1 N HN1 120.000 3.000
XAO HN2 N HN1 120.000 3.000
XAO C1 "C7'" "H7'1" 109.470 3.000
XAO C1 "C7'" "H7'2" 109.470 3.000
XAO C1 "C7'" "C1'" 111.000 3.000
XAO "H7'1" "C7'" "H7'2" 107.900 3.000
XAO "H7'1" "C7'" "C1'" 109.470 3.000
XAO "H7'2" "C7'" "C1'" 109.470 3.000
XAO "C7'" "C1'" "H1'" 108.340 3.000
XAO "C7'" "C1'" "C6'" 109.470 3.000
XAO "C7'" "C1'" "C2'" 109.470 3.000
XAO "H1'" "C1'" "C6'" 108.340 3.000
XAO "H1'" "C1'" "C2'" 108.340 3.000
XAO "C6'" "C1'" "C2'" 109.470 3.000
XAO "C1'" "C6'" "H6'1" 109.470 3.000
XAO "C1'" "C6'" "H6'2" 109.470 3.000
XAO "C1'" "C6'" "C5'" 111.000 3.000
XAO "H6'1" "C6'" "H6'2" 107.900 3.000
XAO "H6'1" "C6'" "C5'" 109.470 3.000
XAO "H6'2" "C6'" "C5'" 109.470 3.000
XAO "C6'" "C5'" "H5'1" 109.470 3.000
XAO "C6'" "C5'" "H5'2" 109.470 3.000
XAO "C6'" "C5'" "C4'" 111.000 3.000
XAO "H5'1" "C5'" "H5'2" 107.900 3.000
XAO "H5'1" "C5'" "C4'" 109.470 3.000
XAO "H5'2" "C5'" "C4'" 109.470 3.000
XAO "C5'" "C4'" "H4'1" 109.470 3.000
XAO "C5'" "C4'" "H4'2" 109.470 3.000
XAO "C5'" "C4'" "C3'" 111.000 3.000
XAO "H4'1" "C4'" "H4'2" 107.900 3.000
XAO "H4'1" "C4'" "C3'" 109.470 3.000
XAO "H4'2" "C4'" "C3'" 109.470 3.000
XAO "C4'" "C3'" "H3'1" 109.470 3.000
XAO "C4'" "C3'" "H3'2" 109.470 3.000
XAO "C4'" "C3'" "C2'" 111.000 3.000
XAO "H3'1" "C3'" "H3'2" 107.900 3.000
XAO "H3'1" "C3'" "C2'" 109.470 3.000
XAO "H3'2" "C3'" "C2'" 109.470 3.000
XAO "C3'" "C2'" "H2'2" 109.470 3.000
XAO "C3'" "C2'" "H2'1" 109.470 3.000
XAO "C3'" "C2'" "C1'" 111.000 3.000
XAO "H2'2" "C2'" "H2'1" 107.900 3.000
XAO "H2'2" "C2'" "C1'" 109.470 3.000
XAO "H2'1" "C2'" "C1'" 109.470 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
XAO var_1 HO3 O3 C3 C2 59.993 20.000 1
XAO var_2 O3 C3 C4 C5 -60.078 20.000 3
XAO var_3 C3 C4 C5 C6 179.978 20.000 3
XAO var_4 C4 C5 C7 H71 -60.038 20.000 3
XAO var_5 C4 C5 C6 H61 179.997 20.000 3
XAO var_6 O3 C3 C2 C1 60.032 20.000 3
XAO var_7 C3 C2 O2 HO2 -60.005 20.000 1
XAO var_8 C3 C2 C1 "C7'" 179.967 20.000 3
XAO var_9 C2 C1 N HN1 60.010 20.000 1
XAO var_10 C2 C1 "C7'" "C1'" 179.996 20.000 3
XAO var_11 C1 "C7'" "C1'" "C6'" -59.995 20.000 3
XAO var_12 "C7'" "C1'" "C2'" "C3'" 180.000 20.000 3
XAO var_13 "C7'" "C1'" "C6'" "C5'" 180.000 20.000 3
XAO var_14 "C1'" "C6'" "C5'" "C4'" 60.000 20.000 3
XAO var_15 "C6'" "C5'" "C4'" "C3'" -60.000 20.000 3
XAO var_16 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
XAO var_17 "C4'" "C3'" "C2'" "C1'" -60.000 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
XAO chir_01 C1 N C2 "C7'" positiv
XAO chir_02 C2 C1 O2 C3 negativ
XAO chir_03 C3 C2 O3 C4 negativ
XAO chir_04 C5 C4 C6 C7 negativ
XAO chir_05 "C1'" "C7'" "C2'" "C6'" negativ
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
XAO plan-1 N 0.020
XAO plan-1 C1 0.000
XAO plan-1 HN1 0.000
XAO plan-1 HN2 0.000
# ------------------------------------------------------
|
