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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
IP3 IP3 '1-HYDROXY-3-METHYLBUTANE ' non-polymer 18 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IP3
#
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
IP3 O1 O OH1 0.000 0.000 0.000 0.000
IP3 HO1 H H 0.000 0.839 0.337 0.341
IP3 C1 C CH2 0.000 -1.062 0.407 0.864
IP3 H11 H H 0.000 -1.095 1.497 0.910
IP3 H12 H H 0.000 -0.887 0.007 1.866
IP3 C2 C CH2 0.000 -2.391 -0.124 0.327
IP3 H21 H H 0.000 -2.354 -1.214 0.280
IP3 H22 H H 0.000 -2.562 0.276 -0.675
IP3 C3 C CH1 0.000 -3.527 0.311 1.253
IP3 H3 H H 0.000 -3.563 1.408 1.297
IP3 C5 C CH3 0.000 -3.285 -0.248 2.655
IP3 H53 H H 0.000 -2.364 0.120 3.029
IP3 H52 H H 0.000 -4.072 0.054 3.297
IP3 H51 H H 0.000 -3.250 -1.306 2.614
IP3 C4 C CH3 0.000 -4.856 -0.220 0.714
IP3 H43 H H 0.000 -5.025 0.169 -0.257
IP3 H42 H H 0.000 -4.823 -1.278 0.669
IP3 H41 H H 0.000 -5.644 0.081 1.355
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
IP3 O1 n/a C1 START
IP3 HO1 O1 . .
IP3 C1 O1 C2 .
IP3 H11 C1 . .
IP3 H12 C1 . .
IP3 C2 C1 C3 .
IP3 H21 C2 . .
IP3 H22 C2 . .
IP3 C3 C2 C4 .
IP3 H3 C3 . .
IP3 C5 C3 H51 .
IP3 H53 C5 . .
IP3 H52 C5 . .
IP3 H51 C5 . .
IP3 C4 C3 H41 .
IP3 H43 C4 . .
IP3 H42 C4 . .
IP3 H41 C4 . 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
IP3 C2 C1 single 1.524 0.020
IP3 C1 O1 single 1.432 0.020
IP3 H11 C1 single 1.092 0.020
IP3 H12 C1 single 1.092 0.020
IP3 C3 C2 single 1.524 0.020
IP3 H21 C2 single 1.092 0.020
IP3 H22 C2 single 1.092 0.020
IP3 C4 C3 single 1.524 0.020
IP3 C5 C3 single 1.524 0.020
IP3 H3 C3 single 1.099 0.020
IP3 H41 C4 single 1.059 0.020
IP3 H42 C4 single 1.059 0.020
IP3 H43 C4 single 1.059 0.020
IP3 H51 C5 single 1.059 0.020
IP3 H52 C5 single 1.059 0.020
IP3 H53 C5 single 1.059 0.020
IP3 HO1 O1 single 0.967 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
IP3 HO1 O1 C1 109.470 3.000
IP3 O1 C1 H11 109.470 3.000
IP3 O1 C1 H12 109.470 3.000
IP3 O1 C1 C2 109.470 3.000
IP3 H11 C1 H12 107.900 3.000
IP3 H11 C1 C2 109.470 3.000
IP3 H12 C1 C2 109.470 3.000
IP3 C1 C2 H21 109.470 3.000
IP3 C1 C2 H22 109.470 3.000
IP3 C1 C2 C3 111.000 3.000
IP3 H21 C2 H22 107.900 3.000
IP3 H21 C2 C3 109.470 3.000
IP3 H22 C2 C3 109.470 3.000
IP3 C2 C3 H3 108.340 3.000
IP3 C2 C3 C5 111.000 3.000
IP3 C2 C3 C4 111.000 3.000
IP3 H3 C3 C5 108.340 3.000
IP3 H3 C3 C4 108.340 3.000
IP3 C5 C3 C4 111.000 3.000
IP3 C3 C5 H53 109.470 3.000
IP3 C3 C5 H52 109.470 3.000
IP3 C3 C5 H51 109.470 3.000
IP3 H53 C5 H52 109.470 3.000
IP3 H53 C5 H51 109.470 3.000
IP3 H52 C5 H51 109.470 3.000
IP3 C3 C4 H43 109.470 3.000
IP3 C3 C4 H42 109.470 3.000
IP3 C3 C4 H41 109.470 3.000
IP3 H43 C4 H42 109.470 3.000
IP3 H43 C4 H41 109.470 3.000
IP3 H42 C4 H41 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
IP3 var_1 HO1 O1 C1 C2 179.964 20.000 1
IP3 var_2 O1 C1 C2 C3 179.962 20.000 3
IP3 var_3 C1 C2 C3 C4 179.979 20.000 3
IP3 var_4 C2 C3 C5 H51 -60.057 20.000 3
IP3 var_5 C2 C3 C4 H41 179.978 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
IP3 chir_01 C3 C2 C4 C5 negativ
# ------------------------------------------------------
|
