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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
CTS CTS 'CASTANOSPERMINE ' non-polymer 28 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CTS
#
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
CTS O6 O OH1 0.000 0.000 0.000 0.000
CTS HO6 H H 0.000 0.942 0.204 0.070
CTS C6 C CH1 0.000 -0.638 0.983 -0.816
CTS H6 H H 0.000 -0.511 1.985 -0.383
CTS C7 C CH2 0.000 -0.078 0.940 -2.262
CTS H71 H H 0.000 0.726 0.207 -2.362
CTS H72 H H 0.000 0.282 1.919 -2.585
CTS C8 C CH2 0.000 -1.283 0.512 -3.143
CTS H81 H H 0.000 -0.989 -0.158 -3.954
CTS H82 H H 0.000 -1.821 1.368 -3.557
CTS N N NT 0.000 -2.154 -0.208 -2.200
CTS C1 C CH2 0.000 -3.547 -0.200 -2.625
CTS H12 H H 0.000 -3.648 -0.683 -3.599
CTS H11 H H 0.000 -3.918 0.825 -2.687
CTS C5 C CH1 0.000 -2.124 0.657 -0.986
CTS H5 H H 0.000 -2.693 1.579 -1.167
CTS C4 C CH1 0.000 -2.747 -0.124 0.155
CTS H4 H H 0.000 -2.244 -1.095 0.264
CTS O4 O OH1 0.000 -2.638 0.620 1.369
CTS HO4 H H 0.000 -3.069 0.133 2.084
CTS C3 C CH1 0.000 -4.229 -0.338 -0.198
CTS H3 H H 0.000 -4.747 0.631 -0.196
CTS O3 O OH1 0.000 -4.825 -1.194 0.778
CTS HO3 H H 0.000 -5.760 -1.320 0.568
CTS C2 C CH1 0.000 -4.361 -0.977 -1.579
CTS H2 H H 0.000 -3.995 -2.013 -1.534
CTS O2 O OH1 0.000 -5.738 -0.983 -1.964
CTS HO2 H H 0.000 -5.829 -1.406 -2.828
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
CTS O6 n/a C6 START
CTS HO6 O6 . .
CTS C6 O6 C7 .
CTS H6 C6 . .
CTS C7 C6 C8 .
CTS H71 C7 . .
CTS H72 C7 . .
CTS C8 C7 N .
CTS H81 C8 . .
CTS H82 C8 . .
CTS N C8 C5 .
CTS C1 N H11 .
CTS H12 C1 . .
CTS H11 C1 . .
CTS C5 N C4 .
CTS H5 C5 . .
CTS C4 C5 C3 .
CTS H4 C4 . .
CTS O4 C4 HO4 .
CTS HO4 O4 . .
CTS C3 C4 C2 .
CTS H3 C3 . .
CTS O3 C3 HO3 .
CTS HO3 O3 . .
CTS C2 C3 O2 .
CTS H2 C2 . .
CTS O2 C2 HO2 .
CTS HO2 O2 . END
CTS C1 C2 . ADD
CTS C5 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
CTS C1 C2 single 1.524 0.020
CTS C1 N single 1.469 0.020
CTS H11 C1 single 1.092 0.020
CTS H12 C1 single 1.092 0.020
CTS C2 C3 single 1.524 0.020
CTS O2 C2 single 1.432 0.020
CTS H2 C2 single 1.099 0.020
CTS C3 C4 single 1.524 0.020
CTS O3 C3 single 1.432 0.020
CTS H3 C3 single 1.099 0.020
CTS C4 C5 single 1.524 0.020
CTS O4 C4 single 1.432 0.020
CTS H4 C4 single 1.099 0.020
CTS C5 C6 single 1.524 0.020
CTS C5 N single 1.469 0.020
CTS H5 C5 single 1.099 0.020
CTS C6 O6 single 1.432 0.020
CTS C7 C6 single 1.524 0.020
CTS H6 C6 single 1.099 0.020
CTS HO2 O2 single 0.967 0.020
CTS HO3 O3 single 0.967 0.020
CTS HO4 O4 single 0.967 0.020
CTS HO6 O6 single 0.967 0.020
CTS N C8 single 1.469 0.020
CTS C8 C7 single 1.524 0.020
CTS H71 C7 single 1.092 0.020
CTS H72 C7 single 1.092 0.020
CTS H81 C8 single 1.092 0.020
CTS H82 C8 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
CTS HO6 O6 C6 109.470 3.000
CTS O6 C6 H6 109.470 3.000
CTS O6 C6 C7 109.470 3.000
CTS O6 C6 C5 109.470 3.000
CTS H6 C6 C7 108.340 3.000
CTS H6 C6 C5 108.340 3.000
CTS C7 C6 C5 111.000 3.000
CTS C6 C7 H71 109.470 3.000
CTS C6 C7 H72 109.470 3.000
CTS C6 C7 C8 111.000 3.000
CTS H71 C7 H72 107.900 3.000
CTS H71 C7 C8 109.470 3.000
CTS H72 C7 C8 109.470 3.000
CTS C7 C8 H81 109.470 3.000
CTS C7 C8 H82 109.470 3.000
CTS C7 C8 N 109.470 3.000
CTS H81 C8 H82 107.900 3.000
CTS H81 C8 N 109.470 3.000
CTS H82 C8 N 109.470 3.000
CTS C8 N C1 109.470 3.000
CTS C8 N C5 109.470 3.000
CTS C1 N C5 109.470 3.000
CTS N C1 H12 109.470 3.000
CTS N C1 H11 109.470 3.000
CTS N C1 C2 109.500 3.000
CTS H12 C1 H11 107.900 3.000
CTS H12 C1 C2 109.470 3.000
CTS H11 C1 C2 109.470 3.000
CTS N C5 H5 109.500 3.000
CTS N C5 C4 109.500 3.000
CTS N C5 C6 109.500 3.000
CTS H5 C5 C4 108.340 3.000
CTS H5 C5 C6 108.340 3.000
CTS C4 C5 C6 111.000 3.000
CTS C5 C4 H4 108.340 3.000
CTS C5 C4 O4 109.470 3.000
CTS C5 C4 C3 111.000 3.000
CTS H4 C4 O4 109.470 3.000
CTS H4 C4 C3 108.340 3.000
CTS O4 C4 C3 109.470 3.000
CTS C4 O4 HO4 109.470 3.000
CTS C4 C3 H3 108.340 3.000
CTS C4 C3 O3 109.470 3.000
CTS C4 C3 C2 111.000 3.000
CTS H3 C3 O3 109.470 3.000
CTS H3 C3 C2 108.340 3.000
CTS O3 C3 C2 109.470 3.000
CTS C3 O3 HO3 109.470 3.000
CTS C3 C2 H2 108.340 3.000
CTS C3 C2 O2 109.470 3.000
CTS C3 C2 C1 111.000 3.000
CTS H2 C2 O2 109.470 3.000
CTS H2 C2 C1 108.340 3.000
CTS O2 C2 C1 109.470 3.000
CTS C2 O2 HO2 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
CTS var_1 HO6 O6 C6 C7 63.374 20.000 1
CTS var_2 O6 C6 C7 C8 120.000 20.000 3
CTS var_3 C6 C7 C8 N -30.000 20.000 3
CTS var_4 C7 C8 N C5 30.000 20.000 1
CTS var_5 C8 N C1 C2 180.000 20.000 1
CTS var_6 N C1 C2 C3 60.000 20.000 3
CTS var_7 C8 N C5 C4 180.000 20.000 1
CTS var_8 N C5 C6 O6 -90.000 20.000 3
CTS var_9 N C5 C4 C3 -60.000 20.000 3
CTS var_10 C5 C4 O4 HO4 177.696 20.000 1
CTS var_11 C5 C4 C3 C2 60.000 20.000 3
CTS var_12 C4 C3 O3 HO3 179.128 20.000 1
CTS var_13 C4 C3 C2 O2 180.000 20.000 3
CTS var_14 C3 C2 O2 HO2 -178.605 20.000 1
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
CTS chir_01 C2 C1 C3 O2 negativ
CTS chir_02 C3 C2 C4 O3 positiv
CTS chir_03 C4 C3 C5 O4 negativ
CTS chir_04 C5 C4 C6 N negativ
CTS chir_05 C6 C5 O6 C7 negativ
CTS chir_06 N C1 C5 C8 positiv
# ------------------------------------------------------
|
