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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
IPB IPB '5-METHYL-2-(1-METHYLETHYL)PHENOL ' non-polymer 25 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPB
#
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
IPB O O OH1 0.000 0.000 0.000 0.000
IPB H H H 0.000 0.304 -0.917 -0.040
IPB C3 C CR6 0.000 -1.343 0.021 0.201
IPB C4 C CR6 0.000 -2.208 0.034 -0.882
IPB C8 C CH1 0.000 -1.660 0.020 -2.286
IPB H8 H H 0.000 -0.562 0.004 -2.249
IPB C10 C CH3 0.000 -2.127 1.272 -3.029
IPB H101 H H 0.000 -1.778 2.135 -2.523
IPB H102 H H 0.000 -1.742 1.263 -4.015
IPB H103 H H 0.000 -3.186 1.288 -3.064
IPB C9 C CH3 0.000 -2.163 -1.225 -3.017
IPB H91 H H 0.000 -1.839 -2.093 -2.503
IPB H92 H H 0.000 -3.222 -1.212 -3.052
IPB H93 H H 0.000 -1.778 -1.236 -4.004
IPB C2 C CR16 0.000 -1.851 0.039 1.492
IPB H2 H H 0.000 -1.177 0.036 2.340
IPB C1 C CR6 0.000 -3.217 0.061 1.695
IPB C7 C CH3 0.000 -3.769 0.076 3.097
IPB H71 H H 0.000 -3.087 0.569 3.741
IPB H72 H H 0.000 -4.696 0.589 3.107
IPB H73 H H 0.000 -3.913 -0.918 3.431
IPB C6 C CR16 0.000 -4.078 0.070 0.613
IPB H6 H H 0.000 -5.148 0.087 0.775
IPB C5 C CR16 0.000 -3.573 0.056 -0.673
IPB H5 H H 0.000 -4.250 0.063 -1.519
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
IPB O n/a C3 START
IPB H O . .
IPB C3 O C2 .
IPB C4 C3 C8 .
IPB C8 C4 C9 .
IPB H8 C8 . .
IPB C10 C8 H103 .
IPB H101 C10 . .
IPB H102 C10 . .
IPB H103 C10 . .
IPB C9 C8 H93 .
IPB H91 C9 . .
IPB H92 C9 . .
IPB H93 C9 . .
IPB C2 C3 C1 .
IPB H2 C2 . .
IPB C1 C2 C6 .
IPB C7 C1 H73 .
IPB H71 C7 . .
IPB H72 C7 . .
IPB H73 C7 . .
IPB C6 C1 C5 .
IPB H6 C6 . .
IPB C5 C6 H5 .
IPB H5 C5 . END
IPB C4 C5 . 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
IPB C4 C5 double 1.390 0.020
IPB C4 C3 single 1.487 0.020
IPB C8 C4 single 1.480 0.020
IPB C5 C6 single 1.390 0.020
IPB H5 C5 single 1.083 0.020
IPB C6 C1 double 1.390 0.020
IPB H6 C6 single 1.083 0.020
IPB C1 C2 single 1.390 0.020
IPB C7 C1 single 1.506 0.020
IPB C2 C3 double 1.390 0.020
IPB H2 C2 single 1.083 0.020
IPB C3 O single 1.362 0.020
IPB C9 C8 single 1.524 0.020
IPB C10 C8 single 1.524 0.020
IPB H8 C8 single 1.099 0.020
IPB H73 C7 single 1.059 0.020
IPB H72 C7 single 1.059 0.020
IPB H71 C7 single 1.059 0.020
IPB H O single 0.967 0.020
IPB H93 C9 single 1.059 0.020
IPB H92 C9 single 1.059 0.020
IPB H91 C9 single 1.059 0.020
IPB H103 C10 single 1.059 0.020
IPB H102 C10 single 1.059 0.020
IPB H101 C10 single 1.059 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
IPB H O C3 109.470 3.000
IPB O C3 C4 120.000 3.000
IPB O C3 C2 120.000 3.000
IPB C4 C3 C2 120.000 3.000
IPB C3 C4 C8 120.000 3.000
IPB C3 C4 C5 120.000 3.000
IPB C8 C4 C5 120.000 3.000
IPB C4 C8 H8 109.470 3.000
IPB C4 C8 C10 109.470 3.000
IPB C4 C8 C9 109.470 3.000
IPB H8 C8 C10 108.340 3.000
IPB H8 C8 C9 108.340 3.000
IPB C10 C8 C9 111.000 3.000
IPB C8 C10 H101 109.470 3.000
IPB C8 C10 H102 109.470 3.000
IPB C8 C10 H103 109.470 3.000
IPB H101 C10 H102 109.470 3.000
IPB H101 C10 H103 109.470 3.000
IPB H102 C10 H103 109.470 3.000
IPB C8 C9 H91 109.470 3.000
IPB C8 C9 H92 109.470 3.000
IPB C8 C9 H93 109.470 3.000
IPB H91 C9 H92 109.470 3.000
IPB H91 C9 H93 109.470 3.000
IPB H92 C9 H93 109.470 3.000
IPB C3 C2 H2 120.000 3.000
IPB C3 C2 C1 120.000 3.000
IPB H2 C2 C1 120.000 3.000
IPB C2 C1 C7 120.000 3.000
IPB C2 C1 C6 120.000 3.000
IPB C7 C1 C6 120.000 3.000
IPB C1 C7 H71 109.470 3.000
IPB C1 C7 H72 109.470 3.000
IPB C1 C7 H73 109.470 3.000
IPB H71 C7 H72 109.470 3.000
IPB H71 C7 H73 109.470 3.000
IPB H72 C7 H73 109.470 3.000
IPB C1 C6 H6 120.000 3.000
IPB C1 C6 C5 120.000 3.000
IPB H6 C6 C5 120.000 3.000
IPB C6 C5 H5 120.000 3.000
IPB C6 C5 C4 120.000 3.000
IPB H5 C5 C4 120.000 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
IPB var_1 H O C3 C2 89.995 20.000 1
IPB CONST_1 O C3 C4 C8 0.000 0.000 0
IPB CONST_2 C3 C4 C5 C6 0.000 0.000 0
IPB var_2 C3 C4 C8 C9 119.717 20.000 1
IPB var_3 C4 C8 C10 H103 -60.037 20.000 3
IPB var_4 C4 C8 C9 H93 -179.964 20.000 3
IPB CONST_3 O C3 C2 C1 180.000 0.000 0
IPB CONST_4 C3 C2 C1 C6 0.000 0.000 0
IPB var_5 C2 C1 C7 H73 -89.952 20.000 1
IPB CONST_5 C2 C1 C6 C5 0.000 0.000 0
IPB CONST_6 C1 C6 C5 C4 0.000 0.000 0
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
IPB chir_01 C8 C4 C9 C10 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
IPB plan-1 C4 0.020
IPB plan-1 C5 0.020
IPB plan-1 C3 0.020
IPB plan-1 C8 0.020
IPB plan-1 C6 0.020
IPB plan-1 C1 0.020
IPB plan-1 C2 0.020
IPB plan-1 H5 0.020
IPB plan-1 H6 0.020
IPB plan-1 C7 0.020
IPB plan-1 H2 0.020
IPB plan-1 O 0.020
# ------------------------------------------------------
|
