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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
2HT 2HT '3-methylbenzonitrile ' non-polymer 16 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2HT
#
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
2HT N30 N NS 0.000 0.000 0.000 0.000
2HT C29 C CSP 0.000 -1.136 -0.008 0.002
2HT C28 C CR6 0.000 -2.568 -0.018 0.003
2HT C31 C CR16 0.000 -3.277 1.060 -0.528
2HT H31 H H 0.000 -2.746 1.907 -0.943
2HT C24 C CR6 0.000 -4.657 1.044 -0.522
2HT C23 C CH3 0.000 -5.424 2.208 -1.095
2HT H23B H H 0.000 -6.349 2.305 -0.588
2HT H23A H H 0.000 -4.860 3.097 -0.974
2HT H23 H H 0.000 -5.602 2.041 -2.126
2HT C27 C CR16 0.000 -3.261 -1.113 0.525
2HT H27 H H 0.000 -2.717 -1.958 0.930
2HT C26 C CR16 0.000 -4.641 -1.116 0.524
2HT H26 H H 0.000 -5.180 -1.961 0.934
2HT C25 C CR16 0.000 -5.337 -0.040 0.002
2HT H25 H H 0.000 -6.420 -0.048 0.003
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
2HT N30 n/a C29 START
2HT C29 N30 C28 .
2HT C28 C29 C27 .
2HT C31 C28 C24 .
2HT H31 C31 . .
2HT C24 C31 C23 .
2HT C23 C24 H23 .
2HT H23B C23 . .
2HT H23A C23 . .
2HT H23 C23 . .
2HT C27 C28 C26 .
2HT H27 C27 . .
2HT C26 C27 C25 .
2HT H26 C26 . .
2HT C25 C26 H25 .
2HT H25 C25 . END
2HT C24 C25 . 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
2HT C24 C25 double 1.390 0.020
2HT C24 C31 single 1.390 0.020
2HT C23 C24 single 1.506 0.020
2HT C26 C27 double 1.390 0.020
2HT C25 C26 single 1.390 0.020
2HT H26 C26 single 1.083 0.020
2HT C27 C28 single 1.390 0.020
2HT C28 C29 single 1.285 0.020
2HT C31 C28 double 1.390 0.020
2HT C29 N30 triple 1.158 0.020
2HT H27 C27 single 1.083 0.020
2HT H25 C25 single 1.083 0.020
2HT H31 C31 single 1.083 0.020
2HT H23 C23 single 1.059 0.020
2HT H23A C23 single 1.059 0.020
2HT H23B C23 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
2HT N30 C29 C28 180.000 3.000
2HT C29 C28 C31 120.000 3.000
2HT C29 C28 C27 120.000 3.000
2HT C31 C28 C27 120.000 3.000
2HT C28 C31 H31 120.000 3.000
2HT C28 C31 C24 120.000 3.000
2HT H31 C31 C24 120.000 3.000
2HT C31 C24 C23 120.000 3.000
2HT C31 C24 C25 120.000 3.000
2HT C23 C24 C25 120.000 3.000
2HT C24 C23 H23B 109.470 3.000
2HT C24 C23 H23A 109.470 3.000
2HT C24 C23 H23 109.470 3.000
2HT H23B C23 H23A 109.470 3.000
2HT H23B C23 H23 109.470 3.000
2HT H23A C23 H23 109.470 3.000
2HT C28 C27 H27 120.000 3.000
2HT C28 C27 C26 120.000 3.000
2HT H27 C27 C26 120.000 3.000
2HT C27 C26 H26 120.000 3.000
2HT C27 C26 C25 120.000 3.000
2HT H26 C26 C25 120.000 3.000
2HT C26 C25 H25 120.000 3.000
2HT C26 C25 C24 120.000 3.000
2HT H25 C25 C24 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
2HT var_1 N30 C29 C28 C27 170.500 20.000 1
2HT CONST_1 C29 C28 C31 C24 180.000 0.000 0
2HT CONST_2 C28 C31 C24 C23 180.000 0.000 0
2HT CONST_3 C31 C24 C25 C26 0.000 0.000 0
2HT var_2 C31 C24 C23 H23 90.001 20.000 1
2HT CONST_4 C29 C28 C27 C26 180.000 0.000 0
2HT CONST_5 C28 C27 C26 C25 0.000 0.000 0
2HT CONST_6 C27 C26 C25 C24 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
2HT plan-1 C24 0.020
2HT plan-1 C25 0.020
2HT plan-1 C31 0.020
2HT plan-1 C23 0.020
2HT plan-1 C26 0.020
2HT plan-1 C28 0.020
2HT plan-1 C27 0.020
2HT plan-1 H26 0.020
2HT plan-1 C29 0.020
2HT plan-1 H27 0.020
2HT plan-1 H25 0.020
2HT plan-1 H31 0.020
# ------------------------------------------------------
|
