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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
ICN ICN '(S)-2-HYDROXY-2,3-DIMETHYLBUTANENITR' non-polymer 19 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ICN
#
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
ICN N8 N NS 0.000 0.000 0.000 0.000
ICN C7 C CSP 0.000 -1.135 -0.030 0.026
ICN C4 C CT 0.000 -2.606 -0.069 0.060
ICN C5 C CH3 0.000 -3.119 -0.974 -1.063
ICN H53 H H 0.000 -2.738 -1.954 -0.930
ICN H52 H H 0.000 -4.178 -1.002 -1.039
ICN H51 H H 0.000 -2.797 -0.595 -1.998
ICN O6 O OH1 0.000 -3.041 -0.581 1.320
ICN H6 H H 0.000 -2.718 -0.009 2.029
ICN C2 C CH1 0.000 -3.158 1.345 -0.134
ICN H2 H H 0.000 -2.791 1.995 0.672
ICN C3 C CH3 0.000 -4.687 1.305 -0.099
ICN H33 H H 0.000 -5.011 0.925 0.836
ICN H32 H H 0.000 -5.071 2.283 -0.234
ICN H31 H H 0.000 -5.043 0.678 -0.876
ICN C1 C CH3 0.000 -2.693 1.894 -1.485
ICN H13 H H 0.000 -1.634 1.923 -1.510
ICN H12 H H 0.000 -3.047 1.268 -2.263
ICN H11 H H 0.000 -3.075 2.873 -1.620
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
ICN N8 n/a C7 START
ICN C7 N8 C4 .
ICN C4 C7 C2 .
ICN C5 C4 H51 .
ICN H53 C5 . .
ICN H52 C5 . .
ICN H51 C5 . .
ICN O6 C4 H6 .
ICN H6 O6 . .
ICN C2 C4 C1 .
ICN H2 C2 . .
ICN C3 C2 H31 .
ICN H33 C3 . .
ICN H32 C3 . .
ICN H31 C3 . .
ICN C1 C2 H11 .
ICN H13 C1 . .
ICN H12 C1 . .
ICN H11 C1 . END
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
ICN C1 C2 single 1.524 0.020
ICN H11 C1 single 1.059 0.020
ICN H12 C1 single 1.059 0.020
ICN H13 C1 single 1.059 0.020
ICN C3 C2 single 1.524 0.020
ICN C2 C4 single 1.524 0.020
ICN H2 C2 single 1.099 0.020
ICN H31 C3 single 1.059 0.020
ICN H32 C3 single 1.059 0.020
ICN H33 C3 single 1.059 0.020
ICN C5 C4 single 1.524 0.020
ICN O6 C4 single 1.432 0.020
ICN C4 C7 single 1.470 0.020
ICN H51 C5 single 1.059 0.020
ICN H52 C5 single 1.059 0.020
ICN H53 C5 single 1.059 0.020
ICN H6 O6 single 0.967 0.020
ICN C7 N8 triple 1.158 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
ICN N8 C7 C4 180.000 3.000
ICN C7 C4 C5 109.500 3.000
ICN C7 C4 O6 109.500 3.000
ICN C7 C4 C2 109.500 3.000
ICN C5 C4 O6 109.470 3.000
ICN C5 C4 C2 111.000 3.000
ICN O6 C4 C2 109.470 3.000
ICN C4 C5 H53 109.470 3.000
ICN C4 C5 H52 109.470 3.000
ICN C4 C5 H51 109.470 3.000
ICN H53 C5 H52 109.470 3.000
ICN H53 C5 H51 109.470 3.000
ICN H52 C5 H51 109.470 3.000
ICN C4 O6 H6 109.470 3.000
ICN C4 C2 H2 108.340 3.000
ICN C4 C2 C3 111.000 3.000
ICN C4 C2 C1 111.000 3.000
ICN H2 C2 C3 108.340 3.000
ICN H2 C2 C1 108.340 3.000
ICN C3 C2 C1 111.000 3.000
ICN C2 C3 H33 109.470 3.000
ICN C2 C3 H32 109.470 3.000
ICN C2 C3 H31 109.470 3.000
ICN H33 C3 H32 109.470 3.000
ICN H33 C3 H31 109.470 3.000
ICN H32 C3 H31 109.470 3.000
ICN C2 C1 H13 109.470 3.000
ICN C2 C1 H12 109.470 3.000
ICN C2 C1 H11 109.470 3.000
ICN H13 C1 H12 109.470 3.000
ICN H13 C1 H11 109.470 3.000
ICN H12 C1 H11 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
ICN var_1 N8 C7 C4 C2 -74.907 20.000 1
ICN var_2 C7 C4 C5 H51 -59.988 20.000 1
ICN var_3 C7 C4 O6 H6 59.981 20.000 1
ICN var_4 C7 C4 C2 C1 59.987 20.000 1
ICN var_5 C4 C2 C3 H31 -59.992 20.000 3
ICN var_6 C4 C2 C1 H11 -179.991 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
ICN chir_01 C2 C1 C3 C4 negativ
ICN chir_02 C4 C2 C5 O6 positiv
# ------------------------------------------------------
|
