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
ISP      ISP 'PHOSPHORYLISOPROPANE                ' non-polymer        15   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ISP
#
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
 ISP           O4P    O    OP       -0.666      0.000    0.000    0.000
 ISP           P      P    P         0.000     -1.367   -0.485   -0.430
 ISP           O2P    O    OP       -0.666     -1.212   -1.577   -1.466
 ISP           O3P    O    OP       -0.666     -2.146    0.667   -1.025
 ISP           O1P    O    O2        0.000     -2.156   -1.064    0.847
 ISP           C2     C    CH1       0.000     -2.270    0.007    1.784
 ISP           H2     H    H         0.000     -1.793    0.907    1.371
 ISP           C3     C    CH3       0.000     -1.579   -0.382    3.092
 ISP           H33    H    H         0.000     -0.555   -0.579    2.906
 ISP           H32    H    H         0.000     -1.663    0.413    3.787
 ISP           H31    H    H         0.000     -2.038   -1.249    3.491
 ISP           C1     C    CH3       0.000     -3.748    0.293    2.055
 ISP           H13    H    H         0.000     -3.834    1.089    2.749
 ISP           H12    H    H         0.000     -4.229    0.562    1.150
 ISP           H11    H    H         0.000     -4.209   -0.573    2.454
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
 ISP      O4P    n/a    P      START
 ISP      P      O4P    O1P    .
 ISP      O2P    P      .      .
 ISP      O3P    P      .      .
 ISP      O1P    P      C2     .
 ISP      C2     O1P    C1     .
 ISP      H2     C2     .      .
 ISP      C3     C2     H31    .
 ISP      H33    C3     .      .
 ISP      H32    C3     .      .
 ISP      H31    C3     .      .
 ISP      C1     C2     H11    .
 ISP      H13    C1     .      .
 ISP      H12    C1     .      .
 ISP      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
 ISP      C1     C2        single      1.524    0.020
 ISP      H11    C1        single      1.059    0.020
 ISP      H12    C1        single      1.059    0.020
 ISP      H13    C1        single      1.059    0.020
 ISP      C3     C2        single      1.524    0.020
 ISP      C2     O1P       single      1.426    0.020
 ISP      H2     C2        single      1.099    0.020
 ISP      H31    C3        single      1.059    0.020
 ISP      H32    C3        single      1.059    0.020
 ISP      H33    C3        single      1.059    0.020
 ISP      O1P    P         single      1.610    0.020
 ISP      O2P    P         deloc       1.510    0.020
 ISP      O3P    P         deloc       1.510    0.020
 ISP      P      O4P       deloc       1.510    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
 ISP      O4P    P      O2P     119.900    3.000
 ISP      O4P    P      O3P     119.900    3.000
 ISP      O4P    P      O1P     108.200    3.000
 ISP      O2P    P      O3P     119.900    3.000
 ISP      O2P    P      O1P     108.200    3.000
 ISP      O3P    P      O1P     108.200    3.000
 ISP      P      O1P    C2      120.500    3.000
 ISP      O1P    C2     H2      109.470    3.000
 ISP      O1P    C2     C3      109.470    3.000
 ISP      O1P    C2     C1      109.470    3.000
 ISP      H2     C2     C3      108.340    3.000
 ISP      H2     C2     C1      108.340    3.000
 ISP      C3     C2     C1      111.000    3.000
 ISP      C2     C3     H33     109.470    3.000
 ISP      C2     C3     H32     109.470    3.000
 ISP      C2     C3     H31     109.470    3.000
 ISP      H33    C3     H32     109.470    3.000
 ISP      H33    C3     H31     109.470    3.000
 ISP      H32    C3     H31     109.470    3.000
 ISP      C2     C1     H13     109.470    3.000
 ISP      C2     C1     H12     109.470    3.000
 ISP      C2     C1     H11     109.470    3.000
 ISP      H13    C1     H12     109.470    3.000
 ISP      H13    C1     H11     109.470    3.000
 ISP      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
 ISP      var_1    O4P    P      O1P    C2        59.941   20.000   1
 ISP      var_2    P      O1P    C2     C1       119.980   20.000   1
 ISP      var_3    O1P    C2     C3     H31      -59.986   20.000   3
 ISP      var_4    O1P    C2     C1     H11       60.091   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
 ISP      chir_01  C2     C1     C3     O1P       negativ
# ------------------------------------------------------
