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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
JZ1 JZ1 '2-ethylphenol ' non-polymer 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JZ1
#
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
JZ1 OAB O OH1 0.000 0.000 0.000 0.000
JZ1 HOAB H H 0.000 0.320 0.079 -0.909
JZ1 C10 C CR6 0.000 -1.357 0.072 0.009
JZ1 C9 C CR16 0.000 -2.114 -1.084 -0.113
JZ1 H9 H H 0.000 -1.625 -2.045 -0.216
JZ1 C8 C CR16 0.000 -3.494 -1.008 -0.103
JZ1 H8 H H 0.000 -4.086 -1.910 -0.197
JZ1 C12 C CR6 0.000 -1.987 1.301 0.140
JZ1 C13 C CH2 0.000 -1.167 2.558 0.273
JZ1 H13 H H 0.000 -0.262 2.343 0.844
JZ1 H13A H H 0.000 -1.752 3.320 0.793
JZ1 C14 C CH3 0.000 -0.785 3.068 -1.119
JZ1 H14B H H 0.000 -1.663 3.278 -1.676
JZ1 H14A H H 0.000 -0.207 3.953 -1.030
JZ1 H14 H H 0.000 -0.217 2.330 -1.626
JZ1 C11 C CR16 0.000 -3.366 1.370 0.149
JZ1 H11 H H 0.000 -3.859 2.330 0.251
JZ1 C7 C CR16 0.000 -4.119 0.218 0.027
JZ1 H7 H H 0.000 -5.201 0.275 0.033
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
JZ1 OAB n/a C10 START
JZ1 HOAB OAB . .
JZ1 C10 OAB C12 .
JZ1 C9 C10 C8 .
JZ1 H9 C9 . .
JZ1 C8 C9 H8 .
JZ1 H8 C8 . .
JZ1 C12 C10 C11 .
JZ1 C13 C12 C14 .
JZ1 H13 C13 . .
JZ1 H13A C13 . .
JZ1 C14 C13 H14 .
JZ1 H14B C14 . .
JZ1 H14A C14 . .
JZ1 H14 C14 . .
JZ1 C11 C12 C7 .
JZ1 H11 C11 . .
JZ1 C7 C11 H7 .
JZ1 H7 C7 . END
JZ1 C7 C8 . 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
JZ1 C7 C8 double 1.390 0.020
JZ1 C7 C11 single 1.390 0.020
JZ1 C8 C9 single 1.390 0.020
JZ1 C9 C10 double 1.390 0.020
JZ1 C12 C10 single 1.487 0.020
JZ1 C10 OAB single 1.362 0.020
JZ1 C11 C12 double 1.390 0.020
JZ1 C13 C12 single 1.511 0.020
JZ1 C14 C13 single 1.513 0.020
JZ1 H7 C7 single 1.083 0.020
JZ1 H8 C8 single 1.083 0.020
JZ1 H9 C9 single 1.083 0.020
JZ1 H11 C11 single 1.083 0.020
JZ1 H13 C13 single 1.092 0.020
JZ1 H13A C13 single 1.092 0.020
JZ1 H14 C14 single 1.059 0.020
JZ1 H14A C14 single 1.059 0.020
JZ1 H14B C14 single 1.059 0.020
JZ1 HOAB OAB 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
JZ1 HOAB OAB C10 109.470 3.000
JZ1 OAB C10 C9 120.000 3.000
JZ1 OAB C10 C12 120.000 3.000
JZ1 C9 C10 C12 120.000 3.000
JZ1 C10 C9 H9 120.000 3.000
JZ1 C10 C9 C8 120.000 3.000
JZ1 H9 C9 C8 120.000 3.000
JZ1 C9 C8 H8 120.000 3.000
JZ1 C9 C8 C7 120.000 3.000
JZ1 H8 C8 C7 120.000 3.000
JZ1 C10 C12 C13 120.000 3.000
JZ1 C10 C12 C11 120.000 3.000
JZ1 C13 C12 C11 120.000 3.000
JZ1 C12 C13 H13 109.470 3.000
JZ1 C12 C13 H13A 109.470 3.000
JZ1 C12 C13 C14 109.500 3.000
JZ1 H13 C13 H13A 107.900 3.000
JZ1 H13 C13 C14 109.470 3.000
JZ1 H13A C13 C14 109.470 3.000
JZ1 C13 C14 H14B 109.470 3.000
JZ1 C13 C14 H14A 109.470 3.000
JZ1 C13 C14 H14 109.470 3.000
JZ1 H14B C14 H14A 109.470 3.000
JZ1 H14B C14 H14 109.470 3.000
JZ1 H14A C14 H14 109.470 3.000
JZ1 C12 C11 H11 120.000 3.000
JZ1 C12 C11 C7 120.000 3.000
JZ1 H11 C11 C7 120.000 3.000
JZ1 C11 C7 H7 120.000 3.000
JZ1 C11 C7 C8 120.000 3.000
JZ1 H7 C7 C8 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
JZ1 var_1 HOAB OAB C10 C12 -90.011 20.000 1
JZ1 CONST_1 OAB C10 C9 C8 180.000 0.000 0
JZ1 CONST_2 C10 C9 C8 C7 0.000 0.000 0
JZ1 CONST_3 OAB C10 C12 C11 180.000 0.000 0
JZ1 var_2 C10 C12 C13 C14 84.993 20.000 2
JZ1 var_3 C12 C13 C14 H14 -59.961 20.000 3
JZ1 CONST_4 C10 C12 C11 C7 0.000 0.000 0
JZ1 CONST_5 C12 C11 C7 C8 0.000 0.000 0
JZ1 CONST_6 C11 C7 C8 C9 0.000 0.000 0
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
JZ1 plan-1 C7 0.020
JZ1 plan-1 C8 0.020
JZ1 plan-1 C11 0.020
JZ1 plan-1 H7 0.020
JZ1 plan-1 C9 0.020
JZ1 plan-1 C10 0.020
JZ1 plan-1 C12 0.020
JZ1 plan-1 H8 0.020
JZ1 plan-1 H9 0.020
JZ1 plan-1 OAB 0.020
JZ1 plan-1 H11 0.020
JZ1 plan-1 C13 0.020
# ------------------------------------------------------
|
