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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
2BZ 2BZ '5-(2-chlorophenyl)-3-methyl-7-nitrop' non-polymer 35 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BZ
#
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
2BZ CL25 CL CL 0.000 0.000 0.000 0.000
2BZ C24 C CR6 0.000 -0.832 1.519 -0.119
2BZ C23 C CR16 0.000 -0.366 2.499 -0.973
2BZ H23 H H 0.000 0.517 2.318 -1.574
2BZ C22 C CR16 0.000 -1.026 3.712 -1.064
2BZ H22 H H 0.000 -0.655 4.479 -1.732
2BZ C21 C CR16 0.000 -2.158 3.949 -0.305
2BZ H21 H H 0.000 -2.669 4.901 -0.381
2BZ C20 C CR16 0.000 -2.638 2.978 0.548
2BZ H20 H H 0.000 -3.524 3.166 1.141
2BZ C7 C CR6 0.000 -1.978 1.752 0.647
2BZ C6 C C 0.000 -2.486 0.707 1.560
2BZ C5 C CR6 0.000 -3.010 -0.510 0.934
2BZ C12 C CR16 0.000 -2.936 -0.470 -0.463
2BZ H12 H H 0.000 -2.524 0.397 -0.963
2BZ C11 C CR6 0.000 -3.386 -1.534 -1.191
2BZ N17 N N 1.000 -3.304 -1.485 -2.667
2BZ O19 O O 0.000 -2.838 -0.503 -3.218
2BZ O18 O O -1.000 -3.702 -2.425 -3.332
2BZ C10 C CR16 0.000 -3.922 -2.663 -0.578
2BZ H10 H H 0.000 -4.268 -3.483 -1.194
2BZ C9 C CR16 0.000 -4.021 -2.761 0.777
2BZ H9 H H 0.000 -4.442 -3.650 1.231
2BZ C4 C CR6 0.000 -3.573 -1.697 1.581
2BZ N8 N N 0.000 -2.419 0.971 2.860
2BZ C1 C CR5 0.000 -2.804 0.209 3.877
2BZ C2 C CR5 0.000 -3.416 -1.143 3.893
2BZ N3 N N 0.000 -3.732 -1.933 2.887
2BZ N16 N NRD5 0.000 -3.598 -1.430 5.191
2BZ N15 N NRD5 0.000 -3.191 -0.461 5.926
2BZ C13 C CR5 0.000 -2.705 0.551 5.228
2BZ C14 C CH3 0.000 -2.147 1.835 5.786
2BZ H14B H H 0.000 -1.721 1.651 6.738
2BZ H14A H H 0.000 -1.402 2.210 5.133
2BZ H14 H H 0.000 -2.926 2.547 5.879
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
2BZ CL25 n/a C24 START
2BZ C24 CL25 C7 .
2BZ C23 C24 C22 .
2BZ H23 C23 . .
2BZ C22 C23 C21 .
2BZ H22 C22 . .
2BZ C21 C22 C20 .
2BZ H21 C21 . .
2BZ C20 C21 H20 .
2BZ H20 C20 . .
2BZ C7 C24 C6 .
2BZ C6 C7 N8 .
2BZ C5 C6 C12 .
2BZ C12 C5 C11 .
2BZ H12 C12 . .
2BZ C11 C12 C10 .
2BZ N17 C11 O18 .
2BZ O19 N17 . .
2BZ O18 N17 . .
2BZ C10 C11 C9 .
2BZ H10 C10 . .
2BZ C9 C10 C4 .
2BZ H9 C9 . .
2BZ C4 C9 . .
2BZ N8 C6 C1 .
2BZ C1 N8 C2 .
2BZ C2 C1 N16 .
2BZ N3 C2 . .
2BZ N16 C2 N15 .
2BZ N15 N16 C13 .
2BZ C13 N15 C14 .
2BZ C14 C13 H14 .
2BZ H14B C14 . .
2BZ H14A C14 . .
2BZ H14 C14 . END
2BZ N3 C4 . ADD
2BZ C4 C5 . ADD
2BZ C7 C20 . ADD
2BZ C13 C1 . 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
2BZ N3 C4 single 1.400 0.020
2BZ N3 C2 double 1.365 0.020
2BZ C4 C5 double 1.487 0.020
2BZ C4 C9 single 1.390 0.020
2BZ C5 C6 single 1.500 0.020
2BZ C12 C5 single 1.390 0.020
2BZ C6 C7 single 1.500 0.020
2BZ N8 C6 double 1.260 0.020
2BZ C7 C20 double 1.390 0.020
2BZ C7 C24 single 1.487 0.020
2BZ C9 C10 double 1.390 0.020
2BZ C10 C11 single 1.390 0.020
2BZ H10 C10 single 1.083 0.020
2BZ C13 C1 double 1.490 0.020
2BZ C14 C13 single 1.506 0.020
2BZ C13 N15 single 1.350 0.020
2BZ C20 C21 single 1.390 0.020
2BZ H20 C20 single 1.083 0.020
2BZ C21 C22 double 1.390 0.020
2BZ H21 C21 single 1.083 0.020
2BZ C22 C23 single 1.390 0.020
2BZ H22 C22 single 1.083 0.020
2BZ C23 C24 double 1.390 0.020
2BZ C24 CL25 single 1.795 0.020
2BZ C2 C1 single 1.490 0.020
2BZ C1 N8 single 1.365 0.020
2BZ N16 C2 single 1.350 0.020
2BZ H9 C9 single 1.083 0.020
2BZ C11 C12 double 1.390 0.020
2BZ N17 C11 single 1.400 0.020
2BZ H12 C12 single 1.083 0.020
2BZ H14 C14 single 1.059 0.020
2BZ H14A C14 single 1.059 0.020
2BZ H14B C14 single 1.059 0.020
2BZ N15 N16 double 1.404 0.020
2BZ O18 N17 single 1.400 0.020
2BZ O19 N17 double 1.220 0.020
2BZ H23 C23 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
2BZ CL25 C24 C23 120.000 3.000
2BZ CL25 C24 C7 120.000 3.000
2BZ C23 C24 C7 120.000 3.000
2BZ C24 C23 H23 120.000 3.000
2BZ C24 C23 C22 120.000 3.000
2BZ H23 C23 C22 120.000 3.000
2BZ C23 C22 H22 120.000 3.000
2BZ C23 C22 C21 120.000 3.000
2BZ H22 C22 C21 120.000 3.000
2BZ C22 C21 H21 120.000 3.000
2BZ C22 C21 C20 120.000 3.000
2BZ H21 C21 C20 120.000 3.000
2BZ C21 C20 H20 120.000 3.000
2BZ C21 C20 C7 120.000 3.000
2BZ H20 C20 C7 120.000 3.000
2BZ C24 C7 C6 120.000 3.000
2BZ C24 C7 C20 120.000 3.000
2BZ C6 C7 C20 120.000 3.000
2BZ C7 C6 C5 120.000 3.000
2BZ C7 C6 N8 120.000 3.000
2BZ C5 C6 N8 120.000 3.000
2BZ C6 C5 C12 120.000 3.000
2BZ C6 C5 C4 120.000 3.000
2BZ C12 C5 C4 120.000 3.000
2BZ C5 C12 H12 120.000 3.000
2BZ C5 C12 C11 120.000 3.000
2BZ H12 C12 C11 120.000 3.000
2BZ C12 C11 N17 120.000 3.000
2BZ C12 C11 C10 120.000 3.000
2BZ N17 C11 C10 120.000 3.000
2BZ C11 N17 O19 120.000 3.000
2BZ C11 N17 O18 120.000 3.000
2BZ O19 N17 O18 120.000 3.000
2BZ C11 C10 H10 120.000 3.000
2BZ C11 C10 C9 120.000 3.000
2BZ H10 C10 C9 120.000 3.000
2BZ C10 C9 H9 120.000 3.000
2BZ C10 C9 C4 120.000 3.000
2BZ H9 C9 C4 120.000 3.000
2BZ C9 C4 N3 120.000 3.000
2BZ C9 C4 C5 120.000 3.000
2BZ N3 C4 C5 120.000 3.000
2BZ C6 N8 C1 120.000 3.000
2BZ N8 C1 C2 108.000 3.000
2BZ N8 C1 C13 108.000 3.000
2BZ C2 C1 C13 108.000 3.000
2BZ C1 C2 N3 108.000 3.000
2BZ C1 C2 N16 108.000 3.000
2BZ N3 C2 N16 108.000 3.000
2BZ C2 N3 C4 120.000 3.000
2BZ C2 N16 N15 108.000 3.000
2BZ N16 N15 C13 108.000 3.000
2BZ N15 C13 C14 126.000 3.000
2BZ N15 C13 C1 108.000 3.000
2BZ C14 C13 C1 126.000 3.000
2BZ C13 C14 H14B 109.470 3.000
2BZ C13 C14 H14A 109.470 3.000
2BZ C13 C14 H14 109.470 3.000
2BZ H14B C14 H14A 109.470 3.000
2BZ H14B C14 H14 109.470 3.000
2BZ H14A C14 H14 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
2BZ CONST_1 CL25 C24 C23 C22 180.000 0.000 0
2BZ CONST_2 C24 C23 C22 C21 0.000 0.000 0
2BZ CONST_3 C23 C22 C21 C20 0.000 0.000 0
2BZ CONST_4 C22 C21 C20 C7 0.000 0.000 0
2BZ CONST_5 CL25 C24 C7 C6 0.000 0.000 0
2BZ CONST_6 C24 C7 C20 C21 0.000 0.000 0
2BZ var_1 C24 C7 C6 N8 113.054 20.000 1
2BZ var_2 C7 C6 C5 C12 0.032 20.000 1
2BZ CONST_7 C6 C5 C12 C11 180.000 0.000 0
2BZ CONST_8 C5 C12 C11 C10 0.000 0.000 0
2BZ var_3 C12 C11 N17 O18 -179.994 20.000 1
2BZ CONST_9 C12 C11 C10 C9 0.000 0.000 0
2BZ CONST_10 C11 C10 C9 C4 0.000 0.000 0
2BZ CONST_11 C10 C9 C4 N3 180.000 0.000 0
2BZ CONST_12 C9 C4 C5 C6 180.000 0.000 0
2BZ CONST_13 C7 C6 N8 C1 180.000 0.000 0
2BZ var_4 C6 N8 C1 C2 0.016 20.000 1
2BZ CONST_14 N8 C1 C2 N16 180.000 0.000 0
2BZ CONST_15 C1 C2 N3 C4 -0.051 0.000 0
2BZ var_5 C2 N3 C4 C9 -179.968 20.000 1
2BZ CONST_16 C1 C2 N16 N15 0.000 0.000 0
2BZ CONST_17 C2 N16 N15 C13 0.000 0.000 0
2BZ CONST_18 N16 N15 C13 C14 180.000 0.000 0
2BZ CONST_19 N15 C13 C1 N8 180.000 0.000 0
2BZ var_6 N15 C13 C14 H14 -90.024 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
2BZ plan-1 N3 0.020
2BZ plan-1 C4 0.020
2BZ plan-1 C2 0.020
2BZ plan-1 C1 0.020
2BZ plan-1 N16 0.020
2BZ plan-1 N15 0.020
2BZ plan-1 C13 0.020
2BZ plan-1 C14 0.020
2BZ plan-1 N8 0.020
2BZ plan-2 C4 0.020
2BZ plan-2 N3 0.020
2BZ plan-2 C5 0.020
2BZ plan-2 C9 0.020
2BZ plan-2 C10 0.020
2BZ plan-2 C11 0.020
2BZ plan-2 C12 0.020
2BZ plan-2 C6 0.020
2BZ plan-2 H10 0.020
2BZ plan-2 H9 0.020
2BZ plan-2 N17 0.020
2BZ plan-2 H12 0.020
2BZ plan-3 C6 0.020
2BZ plan-3 C5 0.020
2BZ plan-3 C7 0.020
2BZ plan-3 N8 0.020
2BZ plan-3 C1 0.020
2BZ plan-4 C7 0.020
2BZ plan-4 C6 0.020
2BZ plan-4 C20 0.020
2BZ plan-4 C24 0.020
2BZ plan-4 C21 0.020
2BZ plan-4 C22 0.020
2BZ plan-4 C23 0.020
2BZ plan-4 H20 0.020
2BZ plan-4 H21 0.020
2BZ plan-4 H22 0.020
2BZ plan-4 CL25 0.020
2BZ plan-4 H23 0.020
2BZ plan-5 N17 0.020
2BZ plan-5 C11 0.020
2BZ plan-5 O18 0.020
2BZ plan-5 O19 0.020
# ------------------------------------------------------
|
