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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
JPL JPL '5-(cyclohexa-1,5-dien-1-ylmethyl)-2-' non-polymer 39 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JPL
#
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
JPL CL5 CL CL 0.000 0.000 0.000 0.000
JPL C11 C CR6 0.000 -1.528 -0.816 0.108
JPL C12 C CR16 0.000 -1.570 -2.197 0.185
JPL H12 H H 0.000 -0.649 -2.767 0.177
JPL C7 C CR6 0.000 -2.786 -2.848 0.272
JPL CL1 CL CL 0.000 -2.837 -4.581 0.375
JPL C10 C CR16 0.000 -2.703 -0.085 0.118
JPL H10 H H 0.000 -2.668 0.996 0.057
JPL C9 C CR16 0.000 -3.920 -0.733 0.205
JPL H9 H H 0.000 -4.839 -0.160 0.213
JPL C8 C CR6 0.000 -3.964 -2.116 0.281
JPL O1 O O2 0.000 -5.162 -2.755 0.365
JPL C3 C CR6 0.000 -6.292 -2.009 0.254
JPL C4 C CR16 0.000 -6.981 -1.617 1.392
JPL H4 H H 0.000 -6.619 -1.905 2.371
JPL C5 C CR16 0.000 -8.131 -0.858 1.276
JPL H5 H H 0.000 -8.668 -0.552 2.165
JPL C6 C CR6 0.000 -8.597 -0.489 0.028
JPL C1 C CR16 0.000 -7.918 -0.881 -1.111
JPL H1 H H 0.000 -8.290 -0.598 -2.088
JPL C2 C CR6 0.000 -6.763 -1.637 -1.002
JPL O2 O OH1 0.000 -6.091 -2.019 -2.121
JPL HO2 H H 0.000 -6.431 -2.872 -2.425
JPL C18 C CH2 0.000 -9.852 0.339 -0.092
JPL H18 H H 0.000 -10.517 0.114 0.744
JPL H18A H H 0.000 -10.356 0.100 -1.031
JPL C13 C C 0.000 -9.492 1.802 -0.072
JPL C17 C C1 0.000 -9.322 2.502 1.212
JPL H17 H H 0.000 -9.145 1.942 2.115
JPL C16 C C1 0.000 -9.389 3.829 1.253
JPL H16 H H 0.000 -9.264 4.344 2.191
JPL C19 C C1 0.000 -9.326 2.463 -1.211
JPL H19 H H 0.000 -9.451 1.953 -2.151
JPL C14 C CH2 0.000 -8.964 3.925 -1.192
JPL H14 H H 0.000 -9.297 4.390 -2.123
JPL H14A H H 0.000 -7.881 4.026 -1.103
JPL C15 C CH2 0.000 -9.641 4.614 -0.008
JPL H15A H H 0.000 -10.715 4.674 -0.192
JPL H15 H H 0.000 -9.234 5.621 0.103
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
JPL CL5 n/a C11 START
JPL C11 CL5 C10 .
JPL C12 C11 C7 .
JPL H12 C12 . .
JPL C7 C12 CL1 .
JPL CL1 C7 . .
JPL C10 C11 C9 .
JPL H10 C10 . .
JPL C9 C10 C8 .
JPL H9 C9 . .
JPL C8 C9 O1 .
JPL O1 C8 C3 .
JPL C3 O1 C4 .
JPL C4 C3 C5 .
JPL H4 C4 . .
JPL C5 C4 C6 .
JPL H5 C5 . .
JPL C6 C5 C18 .
JPL C1 C6 C2 .
JPL H1 C1 . .
JPL C2 C1 O2 .
JPL O2 C2 HO2 .
JPL HO2 O2 . .
JPL C18 C6 C13 .
JPL H18 C18 . .
JPL H18A C18 . .
JPL C13 C18 C19 .
JPL C17 C13 C16 .
JPL H17 C17 . .
JPL C16 C17 H16 .
JPL H16 C16 . .
JPL C19 C13 C14 .
JPL H19 C19 . .
JPL C14 C19 C15 .
JPL H14 C14 . .
JPL H14A C14 . .
JPL C15 C14 H15 .
JPL H15A C15 . .
JPL H15 C15 . END
JPL C2 C3 . ADD
JPL C7 C8 . ADD
JPL C15 C16 . 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
JPL C2 C3 double 1.487 0.020
JPL O2 C2 single 1.362 0.020
JPL C2 C1 single 1.390 0.020
JPL C4 C3 single 1.390 0.020
JPL C3 O1 single 1.370 0.020
JPL C5 C4 double 1.390 0.020
JPL C6 C5 single 1.390 0.020
JPL C7 C8 double 1.487 0.020
JPL C7 C12 single 1.390 0.020
JPL CL1 C7 single 1.795 0.020
JPL C8 C9 single 1.390 0.020
JPL O1 C8 single 1.370 0.020
JPL C9 C10 double 1.390 0.020
JPL C10 C11 single 1.390 0.020
JPL C12 C11 double 1.390 0.020
JPL C11 CL5 single 1.795 0.020
JPL C15 C16 single 1.510 0.020
JPL C15 C14 single 1.524 0.020
JPL C16 C17 double 1.330 0.020
JPL C18 C6 single 1.511 0.020
JPL C13 C18 single 1.510 0.020
JPL C19 C13 double 1.340 0.020
JPL C14 C19 single 1.510 0.020
JPL C1 C6 double 1.390 0.020
JPL C17 C13 single 1.475 0.020
JPL H4 C4 single 1.083 0.020
JPL H5 C5 single 1.083 0.020
JPL H9 C9 single 1.083 0.020
JPL H10 C10 single 1.083 0.020
JPL H12 C12 single 1.083 0.020
JPL H15 C15 single 1.092 0.020
JPL H15A C15 single 1.092 0.020
JPL H16 C16 single 1.077 0.020
JPL H18 C18 single 1.092 0.020
JPL H18A C18 single 1.092 0.020
JPL H19 C19 single 1.077 0.020
JPL HO2 O2 single 0.967 0.020
JPL H1 C1 single 1.083 0.020
JPL H14 C14 single 1.092 0.020
JPL H14A C14 single 1.092 0.020
JPL H17 C17 single 1.077 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
JPL CL5 C11 C12 120.000 3.000
JPL CL5 C11 C10 120.000 3.000
JPL C12 C11 C10 120.000 3.000
JPL C11 C12 H12 120.000 3.000
JPL C11 C12 C7 120.000 3.000
JPL H12 C12 C7 120.000 3.000
JPL C12 C7 CL1 120.000 3.000
JPL C12 C7 C8 120.000 3.000
JPL CL1 C7 C8 120.000 3.000
JPL C11 C10 H10 120.000 3.000
JPL C11 C10 C9 120.000 3.000
JPL H10 C10 C9 120.000 3.000
JPL C10 C9 H9 120.000 3.000
JPL C10 C9 C8 120.000 3.000
JPL H9 C9 C8 120.000 3.000
JPL C9 C8 O1 120.000 3.000
JPL C9 C8 C7 120.000 3.000
JPL O1 C8 C7 120.000 3.000
JPL C8 O1 C3 120.000 3.000
JPL O1 C3 C4 120.000 3.000
JPL O1 C3 C2 120.000 3.000
JPL C4 C3 C2 120.000 3.000
JPL C3 C4 H4 120.000 3.000
JPL C3 C4 C5 120.000 3.000
JPL H4 C4 C5 120.000 3.000
JPL C4 C5 H5 120.000 3.000
JPL C4 C5 C6 120.000 3.000
JPL H5 C5 C6 120.000 3.000
JPL C5 C6 C1 120.000 3.000
JPL C5 C6 C18 120.000 3.000
JPL C1 C6 C18 120.000 3.000
JPL C6 C1 H1 120.000 3.000
JPL C6 C1 C2 120.000 3.000
JPL H1 C1 C2 120.000 3.000
JPL C1 C2 O2 120.000 3.000
JPL C1 C2 C3 120.000 3.000
JPL O2 C2 C3 120.000 3.000
JPL C2 O2 HO2 109.470 3.000
JPL C6 C18 H18 109.470 3.000
JPL C6 C18 H18A 109.470 3.000
JPL C6 C18 C13 109.470 3.000
JPL H18 C18 H18A 107.900 3.000
JPL H18 C18 C13 109.470 3.000
JPL H18A C18 C13 109.470 3.000
JPL C18 C13 C17 120.000 3.000
JPL C18 C13 C19 120.000 3.000
JPL C17 C13 C19 120.000 3.000
JPL C13 C17 H17 120.000 3.000
JPL C13 C17 C16 120.000 3.000
JPL H17 C17 C16 120.000 3.000
JPL C17 C16 H16 120.000 3.000
JPL C17 C16 C15 120.000 3.000
JPL H16 C16 C15 120.000 3.000
JPL C13 C19 H19 120.000 3.000
JPL C13 C19 C14 120.500 3.000
JPL H19 C19 C14 120.000 3.000
JPL C19 C14 H14 109.470 3.000
JPL C19 C14 H14A 109.470 3.000
JPL C19 C14 C15 109.470 3.000
JPL H14 C14 H14A 107.900 3.000
JPL H14 C14 C15 109.470 3.000
JPL H14A C14 C15 109.470 3.000
JPL C14 C15 H15A 109.470 3.000
JPL C14 C15 H15 109.470 3.000
JPL C14 C15 C16 109.470 3.000
JPL H15A C15 H15 107.900 3.000
JPL H15A C15 C16 109.470 3.000
JPL H15 C15 C16 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
JPL CONST_1 CL5 C11 C12 C7 180.000 0.000 0
JPL CONST_2 C11 C12 C7 CL1 180.000 0.000 0
JPL CONST_3 C12 C7 C8 C9 0.000 0.000 0
JPL CONST_4 CL5 C11 C10 C9 180.000 0.000 0
JPL CONST_5 C11 C10 C9 C8 0.000 0.000 0
JPL CONST_6 C10 C9 C8 O1 180.000 0.000 0
JPL var_1 C9 C8 O1 C3 5.616 20.000 1
JPL var_2 C8 O1 C3 C4 -99.058 20.000 1
JPL CONST_7 O1 C3 C4 C5 180.000 0.000 0
JPL CONST_8 C3 C4 C5 C6 0.000 0.000 0
JPL CONST_9 C4 C5 C6 C18 180.000 0.000 0
JPL CONST_10 C5 C6 C1 C2 0.000 0.000 0
JPL CONST_11 C6 C1 C2 O2 180.000 0.000 0
JPL CONST_12 C1 C2 C3 O1 180.000 0.000 0
JPL var_3 C1 C2 O2 HO2 -89.725 20.000 1
JPL var_4 C5 C6 C18 C13 90.003 20.000 2
JPL var_5 C6 C18 C13 C19 95.020 20.000 3
JPL var_6 C18 C13 C17 C16 -150.000 20.000 1
JPL var_7 C13 C17 C16 C15 0.000 20.000 1
JPL var_8 C18 C13 C19 C14 180.000 20.000 1
JPL var_9 C13 C19 C14 C15 -30.000 20.000 1
JPL var_10 C19 C14 C15 C16 60.000 20.000 3
JPL var_11 C14 C15 C16 C17 -30.000 20.000 1
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
JPL plan-1 C2 0.020
JPL plan-1 C3 0.020
JPL plan-1 O2 0.020
JPL plan-1 C1 0.020
JPL plan-1 C4 0.020
JPL plan-1 C5 0.020
JPL plan-1 C6 0.020
JPL plan-1 O1 0.020
JPL plan-1 H4 0.020
JPL plan-1 H5 0.020
JPL plan-1 H1 0.020
JPL plan-1 C18 0.020
JPL plan-2 C7 0.020
JPL plan-2 C8 0.020
JPL plan-2 C12 0.020
JPL plan-2 CL1 0.020
JPL plan-2 C9 0.020
JPL plan-2 C10 0.020
JPL plan-2 C11 0.020
JPL plan-2 O1 0.020
JPL plan-2 H9 0.020
JPL plan-2 H10 0.020
JPL plan-2 CL5 0.020
JPL plan-2 H12 0.020
JPL plan-3 C16 0.020
JPL plan-3 C15 0.020
JPL plan-3 C17 0.020
JPL plan-3 H16 0.020
JPL plan-3 H17 0.020
JPL plan-4 C19 0.020
JPL plan-4 C13 0.020
JPL plan-4 C14 0.020
JPL plan-4 H19 0.020
JPL plan-5 C13 0.020
JPL plan-5 C18 0.020
JPL plan-5 C19 0.020
JPL plan-5 C17 0.020
JPL plan-5 H19 0.020
JPL plan-5 H17 0.020
JPL plan-6 C17 0.020
JPL plan-6 C16 0.020
JPL plan-6 C13 0.020
JPL plan-6 H17 0.020
JPL plan-6 H16 0.020
# ------------------------------------------------------
|
