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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
263 263 '1-(azidomethyl)-3-methylbenzene ' non-polymer 20 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_263
#
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
263 N3 N NS -1.000 0.000 0.000 0.000
263 N2 N N 1.000 -1.032 -0.444 -0.023
263 N1 N N 0.000 -2.065 -0.888 -0.045
263 C13 C CH2 0.000 -2.381 -2.049 0.790
263 H131 H H 0.000 -1.495 -2.340 1.357
263 H132 H H 0.000 -2.693 -2.880 0.153
263 C14 C CR6 0.000 -3.495 -1.697 1.740
263 C5 C CR16 0.000 -3.202 -1.173 2.986
263 H5 H H 0.000 -2.171 -1.016 3.278
263 C6 C CR16 0.000 -4.224 -0.850 3.858
263 H6 H H 0.000 -3.995 -0.441 4.834
263 C11 C CR16 0.000 -5.541 -1.049 3.484
263 H11 H H 0.000 -6.342 -0.794 4.166
263 C7 C CR6 0.000 -5.834 -1.574 2.239
263 C8 C CH3 0.000 -7.268 -1.793 1.832
263 H83 H H 0.000 -7.885 -1.077 2.310
263 H82 H H 0.000 -7.357 -1.689 0.782
263 H81 H H 0.000 -7.572 -2.767 2.117
263 C4 C CR16 0.000 -4.811 -1.897 1.367
263 H4 H H 0.000 -5.041 -2.307 0.391
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
263 N3 n/a N2 START
263 N2 N3 N1 .
263 N1 N2 C13 .
263 C13 N1 C14 .
263 H131 C13 . .
263 H132 C13 . .
263 C14 C13 C5 .
263 C5 C14 C6 .
263 H5 C5 . .
263 C6 C5 C11 .
263 H6 C6 . .
263 C11 C6 C7 .
263 H11 C11 . .
263 C7 C11 C4 .
263 C8 C7 H81 .
263 H83 C8 . .
263 H82 C8 . .
263 H81 C8 . .
263 C4 C7 H4 .
263 H4 C4 . END
263 C4 C14 . 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
263 C4 C14 double 1.390 0.020
263 C4 C7 single 1.390 0.020
263 C5 C14 single 1.390 0.020
263 C14 C13 single 1.511 0.020
263 C6 C5 double 1.390 0.020
263 C11 C6 single 1.390 0.020
263 C7 C11 double 1.390 0.020
263 C8 C7 single 1.506 0.020
263 C13 N1 single 1.455 0.020
263 N1 N2 double 1.240 0.020
263 N2 N3 double 1.295 0.020
263 H4 C4 single 1.083 0.020
263 H5 C5 single 1.083 0.020
263 H6 C6 single 1.083 0.020
263 H11 C11 single 1.083 0.020
263 H81 C8 single 1.059 0.020
263 H82 C8 single 1.059 0.020
263 H83 C8 single 1.059 0.020
263 H131 C13 single 1.092 0.020
263 H132 C13 single 1.092 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
263 N3 N2 N1 120.000 3.000
263 N2 N1 C13 120.000 3.000
263 N1 C13 H131 109.470 3.000
263 N1 C13 H132 109.470 3.000
263 N1 C13 C14 109.470 3.000
263 H131 C13 H132 107.900 3.000
263 H131 C13 C14 109.470 3.000
263 H132 C13 C14 109.470 3.000
263 C13 C14 C5 120.000 3.000
263 C13 C14 C4 120.000 3.000
263 C5 C14 C4 120.000 3.000
263 C14 C5 H5 120.000 3.000
263 C14 C5 C6 120.000 3.000
263 H5 C5 C6 120.000 3.000
263 C5 C6 H6 120.000 3.000
263 C5 C6 C11 120.000 3.000
263 H6 C6 C11 120.000 3.000
263 C6 C11 H11 120.000 3.000
263 C6 C11 C7 120.000 3.000
263 H11 C11 C7 120.000 3.000
263 C11 C7 C8 120.000 3.000
263 C11 C7 C4 120.000 3.000
263 C8 C7 C4 120.000 3.000
263 C7 C8 H83 109.470 3.000
263 C7 C8 H82 109.470 3.000
263 C7 C8 H81 109.470 3.000
263 H83 C8 H82 109.470 3.000
263 H83 C8 H81 109.470 3.000
263 H82 C8 H81 109.470 3.000
263 C7 C4 H4 120.000 3.000
263 C7 C4 C14 120.000 3.000
263 H4 C4 C14 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
263 CONST_1 N3 N2 N1 C13 -52.509 0.000 0
263 var_1 N2 N1 C13 C14 119.978 20.000 1
263 var_2 N1 C13 C14 C5 -90.006 20.000 2
263 CONST_2 C13 C14 C5 C6 180.000 0.000 0
263 CONST_3 C14 C5 C6 C11 0.000 0.000 0
263 CONST_4 C5 C6 C11 C7 0.000 0.000 0
263 CONST_5 C6 C11 C7 C4 0.000 0.000 0
263 var_3 C11 C7 C8 H81 -90.048 20.000 1
263 CONST_6 C11 C7 C4 C14 0.000 0.000 0
263 CONST_7 C7 C4 C14 C13 180.000 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
263 plan-1 C4 0.020
263 plan-1 C14 0.020
263 plan-1 C7 0.020
263 plan-1 H4 0.020
263 plan-1 C5 0.020
263 plan-1 C6 0.020
263 plan-1 C11 0.020
263 plan-1 C13 0.020
263 plan-1 H5 0.020
263 plan-1 H6 0.020
263 plan-1 H11 0.020
263 plan-1 C8 0.020
263 plan-2 N1 0.020
263 plan-2 C13 0.020
263 plan-2 N2 0.020
263 plan-2 N3 0.020
# ------------------------------------------------------
|
