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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
LAZ LAZ 'N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE ' non-polymer 23 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LAZ
#
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
LAZ CL3 CL CL 0.000 0.000 0.000 0.000
LAZ C3 C CR6 0.000 -1.730 -0.006 0.146
LAZ C4 C CR16 0.000 -2.518 0.158 -0.981
LAZ H4 H H 0.000 -2.054 0.291 -1.950
LAZ C5 C CR16 0.000 -3.892 0.154 -0.871
LAZ H5 H H 0.000 -4.507 0.282 -1.753
LAZ C2 C CR16 0.000 -2.317 -0.176 1.388
LAZ H2 H H 0.000 -1.696 -0.308 2.266
LAZ C1 C CR16 0.000 -3.691 -0.178 1.512
LAZ H1 H H 0.000 -4.148 -0.303 2.485
LAZ C6 C CR6 0.000 -4.490 -0.017 0.379
LAZ C7 C C 0.000 -5.962 -0.023 0.502
LAZ O7 O O 0.000 -6.655 0.121 -0.486
LAZ N8 N NH1 0.000 -6.535 -0.188 1.711
LAZ H8 H H 0.000 -5.959 -0.308 2.532
LAZ C9 C CH2 0.000 -7.995 -0.194 1.833
LAZ H9C1 H H 0.000 -8.407 -1.005 1.229
LAZ H9C2 H H 0.000 -8.393 0.760 1.479
LAZ C10 C CH2 0.000 -8.384 -0.398 3.299
LAZ H101 H H 0.000 -7.987 -1.352 3.651
LAZ H102 H H 0.000 -9.472 -0.402 3.389
LAZ O10 O OH1 0.000 -7.843 0.664 4.086
LAZ H10 H H 0.000 -8.088 0.535 5.013
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
LAZ CL3 n/a C3 START
LAZ C3 CL3 C2 .
LAZ C4 C3 C5 .
LAZ H4 C4 . .
LAZ C5 C4 H5 .
LAZ H5 C5 . .
LAZ C2 C3 C1 .
LAZ H2 C2 . .
LAZ C1 C2 C6 .
LAZ H1 C1 . .
LAZ C6 C1 C7 .
LAZ C7 C6 N8 .
LAZ O7 C7 . .
LAZ N8 C7 C9 .
LAZ H8 N8 . .
LAZ C9 N8 C10 .
LAZ H9C1 C9 . .
LAZ H9C2 C9 . .
LAZ C10 C9 O10 .
LAZ H101 C10 . .
LAZ H102 C10 . .
LAZ O10 C10 H10 .
LAZ H10 O10 . END
LAZ C6 C5 . 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
LAZ O7 C7 double 1.220 0.020
LAZ N8 C7 single 1.330 0.020
LAZ C7 C6 single 1.500 0.020
LAZ C9 N8 single 1.450 0.020
LAZ H8 N8 single 1.010 0.020
LAZ C10 C9 single 1.524 0.020
LAZ H9C1 C9 single 1.092 0.020
LAZ H9C2 C9 single 1.092 0.020
LAZ O10 C10 single 1.432 0.020
LAZ H101 C10 single 1.092 0.020
LAZ H102 C10 single 1.092 0.020
LAZ H10 O10 single 0.967 0.020
LAZ C6 C5 double 1.390 0.020
LAZ C6 C1 single 1.390 0.020
LAZ C5 C4 single 1.390 0.020
LAZ H5 C5 single 1.083 0.020
LAZ C4 C3 double 1.390 0.020
LAZ H4 C4 single 1.083 0.020
LAZ C3 CL3 single 1.795 0.020
LAZ C2 C3 single 1.390 0.020
LAZ C1 C2 double 1.390 0.020
LAZ H2 C2 single 1.083 0.020
LAZ H1 C1 single 1.083 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
LAZ CL3 C3 C4 120.000 3.000
LAZ CL3 C3 C2 120.000 3.000
LAZ C4 C3 C2 120.000 3.000
LAZ C3 C4 H4 120.000 3.000
LAZ C3 C4 C5 120.000 3.000
LAZ H4 C4 C5 120.000 3.000
LAZ C4 C5 H5 120.000 3.000
LAZ C4 C5 C6 120.000 3.000
LAZ H5 C5 C6 120.000 3.000
LAZ C3 C2 H2 120.000 3.000
LAZ C3 C2 C1 120.000 3.000
LAZ H2 C2 C1 120.000 3.000
LAZ C2 C1 H1 120.000 3.000
LAZ C2 C1 C6 120.000 3.000
LAZ H1 C1 C6 120.000 3.000
LAZ C1 C6 C7 120.000 3.000
LAZ C1 C6 C5 120.000 3.000
LAZ C7 C6 C5 120.000 3.000
LAZ C6 C7 O7 120.500 3.000
LAZ C6 C7 N8 120.000 3.000
LAZ O7 C7 N8 123.000 3.000
LAZ C7 N8 H8 120.000 3.000
LAZ C7 N8 C9 121.500 3.000
LAZ H8 N8 C9 118.500 3.000
LAZ N8 C9 H9C1 109.470 3.000
LAZ N8 C9 H9C2 109.470 3.000
LAZ N8 C9 C10 112.000 3.000
LAZ H9C1 C9 H9C2 107.900 3.000
LAZ H9C1 C9 C10 109.470 3.000
LAZ H9C2 C9 C10 109.470 3.000
LAZ C9 C10 H101 109.470 3.000
LAZ C9 C10 H102 109.470 3.000
LAZ C9 C10 O10 109.470 3.000
LAZ H101 C10 H102 107.900 3.000
LAZ H101 C10 O10 109.470 3.000
LAZ H102 C10 O10 109.470 3.000
LAZ C10 O10 H10 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
LAZ CONST_1 CL3 C3 C4 C5 180.000 0.000 0
LAZ CONST_2 C3 C4 C5 C6 0.000 0.000 0
LAZ CONST_3 CL3 C3 C2 C1 180.000 0.000 0
LAZ CONST_4 C3 C2 C1 C6 0.000 0.000 0
LAZ CONST_5 C2 C1 C6 C7 180.000 0.000 0
LAZ CONST_6 C1 C6 C5 C4 0.000 0.000 0
LAZ var_1 C1 C6 C7 N8 -0.239 20.000 1
LAZ CONST_7 C6 C7 N8 C9 180.000 0.000 0
LAZ var_2 C7 N8 C9 C10 179.931 20.000 3
LAZ var_3 N8 C9 C10 O10 59.952 20.000 3
LAZ var_4 C9 C10 O10 H10 -179.957 20.000 1
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
LAZ plan-1 C7 0.020
LAZ plan-1 O7 0.020
LAZ plan-1 N8 0.020
LAZ plan-1 C6 0.020
LAZ plan-1 H8 0.020
LAZ plan-2 N8 0.020
LAZ plan-2 C7 0.020
LAZ plan-2 C9 0.020
LAZ plan-2 H8 0.020
LAZ plan-3 C6 0.020
LAZ plan-3 C7 0.020
LAZ plan-3 C5 0.020
LAZ plan-3 C1 0.020
LAZ plan-3 C4 0.020
LAZ plan-3 C3 0.020
LAZ plan-3 C2 0.020
LAZ plan-3 H5 0.020
LAZ plan-3 H4 0.020
LAZ plan-3 CL3 0.020
LAZ plan-3 H2 0.020
LAZ plan-3 H1 0.020
# ------------------------------------------------------
|
