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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
OXZ OXZ 'TETRAHYDROOXAZINE ' non-polymer 21 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OXZ
#
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
OXZ O3 O OH1 0.000 0.000 0.000 0.000
OXZ HC H H 0.000 0.405 -0.352 -0.804
OXZ C3 C CH1 0.000 -1.353 -0.449 0.086
OXZ H4 H H 0.000 -1.375 -1.547 0.122
OXZ C4 C CH1 0.000 -2.008 0.119 1.351
OXZ H3 H H 0.000 -1.868 1.209 1.380
OXZ O4 O OH1 0.000 -1.410 -0.470 2.507
OXZ HB H H 0.000 -0.464 -0.272 2.516
OXZ C2 C CH2 0.000 -2.137 0.040 -1.135
OXZ H5C1 H H 0.000 -1.716 -0.405 -2.040
OXZ H5C2 H H 0.000 -2.068 1.128 -1.201
OXZ N1 N NH1 0.000 -3.542 -0.357 -1.002
OXZ H1 H H 0.000 -4.040 -1.003 -1.597
OXZ O5 O O2 0.000 -4.089 0.355 0.147
OXZ C5 C CH1 0.000 -3.503 -0.204 1.321
OXZ H2 H H 0.000 -3.642 -1.295 1.315
OXZ C6 C CH2 0.000 -4.178 0.387 2.559
OXZ H1C1 H H 0.000 -4.038 1.470 2.565
OXZ H1C2 H H 0.000 -3.728 -0.042 3.457
OXZ O6 O OH1 0.000 -5.574 0.085 2.533
OXZ HA H H 0.000 -5.998 0.460 3.317
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
OXZ O3 n/a C3 START
OXZ HC O3 . .
OXZ C3 O3 C2 .
OXZ H4 C3 . .
OXZ C4 C3 O4 .
OXZ H3 C4 . .
OXZ O4 C4 HB .
OXZ HB O4 . .
OXZ C2 C3 N1 .
OXZ H5C1 C2 . .
OXZ H5C2 C2 . .
OXZ N1 C2 O5 .
OXZ H1 N1 . .
OXZ O5 N1 C5 .
OXZ C5 O5 C6 .
OXZ H2 C5 . .
OXZ C6 C5 O6 .
OXZ H1C1 C6 . .
OXZ H1C2 C6 . .
OXZ O6 C6 HA .
OXZ HA O6 . END
OXZ C5 C4 . 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
OXZ C6 C5 single 1.524 0.020
OXZ O6 C6 single 1.432 0.020
OXZ H1C1 C6 single 1.092 0.020
OXZ H1C2 C6 single 1.092 0.020
OXZ C5 C4 single 1.524 0.020
OXZ C5 O5 single 1.426 0.020
OXZ H2 C5 single 1.099 0.020
OXZ C4 C3 single 1.524 0.020
OXZ O4 C4 single 1.432 0.020
OXZ H3 C4 single 1.099 0.020
OXZ C2 C3 single 1.524 0.020
OXZ C3 O3 single 1.432 0.020
OXZ H4 C3 single 1.099 0.020
OXZ N1 C2 single 1.450 0.020
OXZ H5C1 C2 single 1.092 0.020
OXZ H5C2 C2 single 1.092 0.020
OXZ HA O6 single 0.967 0.020
OXZ O5 N1 single 1.335 0.020
OXZ HB O4 single 0.967 0.020
OXZ HC O3 single 0.967 0.020
OXZ H1 N1 single 1.010 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
OXZ HC O3 C3 109.470 3.000
OXZ O3 C3 H4 109.470 3.000
OXZ O3 C3 C4 109.470 3.000
OXZ O3 C3 C2 109.470 3.000
OXZ H4 C3 C4 108.340 3.000
OXZ H4 C3 C2 108.340 3.000
OXZ C4 C3 C2 111.000 3.000
OXZ C3 C4 H3 108.340 3.000
OXZ C3 C4 O4 109.470 3.000
OXZ C3 C4 C5 111.000 3.000
OXZ H3 C4 O4 109.470 3.000
OXZ H3 C4 C5 108.340 3.000
OXZ O4 C4 C5 109.470 3.000
OXZ C4 O4 HB 109.470 3.000
OXZ C3 C2 H5C1 109.470 3.000
OXZ C3 C2 H5C2 109.470 3.000
OXZ C3 C2 N1 110.000 3.000
OXZ H5C1 C2 H5C2 107.900 3.000
OXZ H5C1 C2 N1 109.470 3.000
OXZ H5C2 C2 N1 109.470 3.000
OXZ C2 N1 H1 118.500 3.000
OXZ C2 N1 O5 120.000 3.000
OXZ H1 N1 O5 120.000 3.000
OXZ N1 O5 C5 120.000 3.000
OXZ O5 C5 H2 109.470 3.000
OXZ O5 C5 C6 109.470 3.000
OXZ O5 C5 C4 109.470 3.000
OXZ H2 C5 C6 108.340 3.000
OXZ H2 C5 C4 108.340 3.000
OXZ C6 C5 C4 111.000 3.000
OXZ C5 C6 H1C1 109.470 3.000
OXZ C5 C6 H1C2 109.470 3.000
OXZ C5 C6 O6 109.470 3.000
OXZ H1C1 C6 H1C2 107.900 3.000
OXZ H1C1 C6 O6 109.470 3.000
OXZ H1C2 C6 O6 109.470 3.000
OXZ C6 O6 HA 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
OXZ var_1 HC O3 C3 C2 -59.958 20.000 1
OXZ var_2 O3 C3 C4 O4 -60.000 20.000 3
OXZ var_3 C3 C4 O4 HB 59.909 20.000 1
OXZ var_4 O3 C3 C2 N1 180.000 20.000 3
OXZ var_5 C3 C2 N1 O5 60.000 20.000 3
OXZ var_6 C2 N1 O5 C5 -60.000 20.000 1
OXZ var_7 N1 O5 C5 C6 180.000 20.000 1
OXZ var_8 O5 C5 C4 C3 -60.000 20.000 3
OXZ var_9 O5 C5 C6 O6 59.933 20.000 3
OXZ var_10 C5 C6 O6 HA 179.955 20.000 1
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
OXZ chir_01 C5 C6 C4 O5 positiv
OXZ chir_02 C4 C5 C3 O4 positiv
OXZ chir_03 C3 C4 C2 O3 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
OXZ plan-1 N1 0.020
OXZ plan-1 C2 0.000
OXZ plan-1 O5 0.000
OXZ plan-1 H1 0.000
# ------------------------------------------------------
|
