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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
ATZ ATZ '2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMI' non-polymer 28 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATZ
#
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
ATZ CL2 CL CL 0.000 0.000 0.000 0.000
ATZ C2 C CR6 0.000 -1.733 -0.011 0.109
ATZ N3 N NRD6 0.000 -2.464 -0.043 -0.993
ATZ C4 C CR6 0.000 -3.790 -0.052 -0.914
ATZ N7 N NH1 0.000 -4.552 -0.087 -2.064
ATZ HN7 H H 0.000 -5.560 -0.094 -2.003
ATZ C8 C CH1 0.000 -3.897 -0.114 -3.375
ATZ H8 H H 0.000 -2.927 -0.623 -3.289
ATZ C10 C CH3 0.000 -3.680 1.318 -3.867
ATZ H103 H H 0.000 -3.067 1.840 -3.178
ATZ H102 H H 0.000 -3.207 1.298 -4.814
ATZ H101 H H 0.000 -4.615 1.809 -3.949
ATZ C9 C CH3 0.000 -4.781 -0.867 -4.371
ATZ H93 H H 0.000 -4.932 -1.859 -4.031
ATZ H92 H H 0.000 -5.717 -0.377 -4.454
ATZ H91 H H 0.000 -4.309 -0.887 -5.319
ATZ N5 N NRD6 0.000 -4.384 -0.033 0.275
ATZ C6 C CR6 0.000 -3.647 0.005 1.380
ATZ N1 N NRD6 0.000 -2.321 0.013 1.293
ATZ N11 N NH1 0.000 -4.259 0.029 2.616
ATZ H11 H H 0.000 -5.267 0.021 2.681
ATZ C12 C CH2 0.000 -3.446 0.065 3.835
ATZ H121 H H 0.000 -2.823 0.961 3.830
ATZ H122 H H 0.000 -2.809 -0.821 3.873
ATZ C13 C CH3 0.000 -4.364 0.087 5.059
ATZ H133 H H 0.000 -4.985 0.946 5.024
ATZ H132 H H 0.000 -4.971 -0.782 5.067
ATZ H131 H H 0.000 -3.780 0.114 5.943
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
ATZ CL2 n/a C2 START
ATZ C2 CL2 N3 .
ATZ N3 C2 C4 .
ATZ C4 N3 N5 .
ATZ N7 C4 C8 .
ATZ HN7 N7 . .
ATZ C8 N7 C9 .
ATZ H8 C8 . .
ATZ C10 C8 H101 .
ATZ H103 C10 . .
ATZ H102 C10 . .
ATZ H101 C10 . .
ATZ C9 C8 H91 .
ATZ H93 C9 . .
ATZ H92 C9 . .
ATZ H91 C9 . .
ATZ N5 C4 C6 .
ATZ C6 N5 N11 .
ATZ N1 C6 . .
ATZ N11 C6 C12 .
ATZ H11 N11 . .
ATZ C12 N11 C13 .
ATZ H121 C12 . .
ATZ H122 C12 . .
ATZ C13 C12 H131 .
ATZ H133 C13 . .
ATZ H132 C13 . .
ATZ H131 C13 . END
ATZ N1 C2 . 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
ATZ N1 C2 double 1.350 0.020
ATZ N1 C6 single 1.350 0.020
ATZ C2 CL2 single 1.795 0.020
ATZ N3 C2 single 1.350 0.020
ATZ C4 N3 double 1.350 0.020
ATZ N5 C4 single 1.350 0.020
ATZ N7 C4 single 1.350 0.020
ATZ C6 N5 double 1.350 0.020
ATZ N11 C6 single 1.350 0.020
ATZ C8 N7 single 1.450 0.020
ATZ HN7 N7 single 1.010 0.020
ATZ C9 C8 single 1.524 0.020
ATZ C10 C8 single 1.524 0.020
ATZ H8 C8 single 1.099 0.020
ATZ H91 C9 single 1.059 0.020
ATZ H92 C9 single 1.059 0.020
ATZ H93 C9 single 1.059 0.020
ATZ H101 C10 single 1.059 0.020
ATZ H102 C10 single 1.059 0.020
ATZ H103 C10 single 1.059 0.020
ATZ C12 N11 single 1.450 0.020
ATZ H11 N11 single 1.010 0.020
ATZ C13 C12 single 1.513 0.020
ATZ H121 C12 single 1.092 0.020
ATZ H122 C12 single 1.092 0.020
ATZ H131 C13 single 1.059 0.020
ATZ H132 C13 single 1.059 0.020
ATZ H133 C13 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
ATZ CL2 C2 N3 120.000 3.000
ATZ CL2 C2 N1 120.000 3.000
ATZ N3 C2 N1 120.000 3.000
ATZ C2 N3 C4 120.000 3.000
ATZ N3 C4 N7 120.000 3.000
ATZ N3 C4 N5 120.000 3.000
ATZ N7 C4 N5 120.000 3.000
ATZ C4 N7 HN7 120.000 3.000
ATZ C4 N7 C8 120.000 3.000
ATZ HN7 N7 C8 118.500 3.000
ATZ N7 C8 H8 108.550 3.000
ATZ N7 C8 C10 110.000 3.000
ATZ N7 C8 C9 110.000 3.000
ATZ H8 C8 C10 108.340 3.000
ATZ H8 C8 C9 108.340 3.000
ATZ C10 C8 C9 111.000 3.000
ATZ C8 C10 H103 109.470 3.000
ATZ C8 C10 H102 109.470 3.000
ATZ C8 C10 H101 109.470 3.000
ATZ H103 C10 H102 109.470 3.000
ATZ H103 C10 H101 109.470 3.000
ATZ H102 C10 H101 109.470 3.000
ATZ C8 C9 H93 109.470 3.000
ATZ C8 C9 H92 109.470 3.000
ATZ C8 C9 H91 109.470 3.000
ATZ H93 C9 H92 109.470 3.000
ATZ H93 C9 H91 109.470 3.000
ATZ H92 C9 H91 109.470 3.000
ATZ C4 N5 C6 120.000 3.000
ATZ N5 C6 N1 120.000 3.000
ATZ N5 C6 N11 120.000 3.000
ATZ N1 C6 N11 120.000 3.000
ATZ C6 N1 C2 120.000 3.000
ATZ C6 N11 H11 120.000 3.000
ATZ C6 N11 C12 120.000 3.000
ATZ H11 N11 C12 118.500 3.000
ATZ N11 C12 H121 109.470 3.000
ATZ N11 C12 H122 109.470 3.000
ATZ N11 C12 C13 112.000 3.000
ATZ H121 C12 H122 107.900 3.000
ATZ H121 C12 C13 109.470 3.000
ATZ H122 C12 C13 109.470 3.000
ATZ C12 C13 H133 109.470 3.000
ATZ C12 C13 H132 109.470 3.000
ATZ C12 C13 H131 109.470 3.000
ATZ H133 C13 H132 109.470 3.000
ATZ H133 C13 H131 109.470 3.000
ATZ H132 C13 H131 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
ATZ CONST_1 CL2 C2 N3 C4 180.000 0.000 0
ATZ CONST_2 C2 N3 C4 N5 0.000 0.000 0
ATZ var_1 N3 C4 N7 C8 -0.016 20.000 1
ATZ var_2 C4 N7 C8 C9 150.035 20.000 3
ATZ var_3 N7 C8 C10 H101 -59.973 20.000 3
ATZ var_4 N7 C8 C9 H91 -179.976 20.000 3
ATZ CONST_3 N3 C4 N5 C6 0.000 0.000 0
ATZ CONST_4 C4 N5 C6 N11 180.000 0.000 0
ATZ CONST_5 N5 C6 N1 C2 0.000 0.000 0
ATZ CONST_6 C6 N1 C2 CL2 180.000 0.000 0
ATZ var_5 N5 C6 N11 C12 179.723 20.000 1
ATZ var_6 C6 N11 C12 C13 179.925 20.000 3
ATZ var_7 N11 C12 C13 H131 -179.981 20.000 3
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
ATZ chir_01 C8 N7 C9 C10 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
ATZ plan-1 N1 0.020
ATZ plan-1 C2 0.020
ATZ plan-1 C6 0.020
ATZ plan-1 N3 0.020
ATZ plan-1 C4 0.020
ATZ plan-1 N5 0.020
ATZ plan-1 CL2 0.020
ATZ plan-1 N7 0.020
ATZ plan-1 N11 0.020
ATZ plan-1 HN7 0.020
ATZ plan-1 H11 0.020
ATZ plan-2 N7 0.020
ATZ plan-2 C4 0.020
ATZ plan-2 C8 0.020
ATZ plan-2 HN7 0.020
ATZ plan-3 N11 0.020
ATZ plan-3 C6 0.020
ATZ plan-3 C12 0.020
ATZ plan-3 H11 0.020
# ------------------------------------------------------
|
