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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
770 770 'N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,' non-polymer 40 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_770
#
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
770 O3 O O 0.000 0.000 0.000 0.000
770 C21 C C1 0.000 0.770 0.749 -0.562
770 H21 H H 0.000 1.803 0.469 -0.682
770 N3 N NH1 0.000 0.333 1.933 -1.038
770 HN3 H H 0.000 0.956 2.526 -1.567
770 C19 C CR6 0.000 -0.986 2.340 -0.798
770 C17 C CR16 0.000 -2.004 1.402 -0.766
770 H17 H H 0.000 -1.783 0.354 -0.926
770 C15 C CR56 0.000 -3.314 1.813 -0.528
770 C13 C CR56 0.000 -4.597 1.096 -0.430
770 C4 C CR56 0.000 -4.960 -0.247 -0.543
770 C5 C CR5 0.000 -4.220 -1.498 -0.803
770 O1 O O 0.000 -3.023 -1.588 -0.986
770 N1 N NR15 0.000 -5.094 -2.520 -0.802
770 HN1 H H 0.000 -4.836 -3.515 -0.961
770 C6 C CR5 0.000 -6.345 -2.084 -0.569
770 O2 O O 0.000 -7.340 -2.780 -0.511
770 C3 C CR56 0.000 -6.309 -0.621 -0.394
770 C20 C CR16 0.000 -1.271 3.687 -0.592
770 H20 H H 0.000 -0.471 4.416 -0.617
770 C18 C CR16 0.000 -2.564 4.101 -0.356
770 H18 H H 0.000 -2.775 5.151 -0.197
770 C16 C CR56 0.000 -3.600 3.172 -0.321
770 N2 N NR15 0.000 -4.963 3.305 -0.108
770 HN2 H H 0.000 -5.450 4.206 0.072
770 C14 C CR56 0.000 -5.581 2.072 -0.170
770 C1 C CR16 0.000 -6.910 1.694 -0.031
770 H1 H H 0.000 -7.665 2.446 0.160
770 C2 C CR6 0.000 -7.278 0.355 -0.136
770 C7 C CR6 0.000 -8.698 -0.036 0.021
770 C8 C CR6 0.000 -9.091 -0.836 1.095
770 CL1 CL CL 0.000 -7.915 -1.376 2.253
770 C12 C CR16 0.000 -9.648 0.389 -0.908
770 H12 H H 0.000 -9.348 1.002 -1.749
770 C11 C CR16 0.000 -10.971 0.026 -0.754
770 H11 H H 0.000 -11.710 0.360 -1.472
770 C10 C CR16 0.000 -11.355 -0.763 0.316
770 H10 H H 0.000 -12.394 -1.045 0.433
770 C9 C CR16 0.000 -10.417 -1.192 1.238
770 H9 H H 0.000 -10.724 -1.810 2.073
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
770 O3 n/a C21 START
770 C21 O3 N3 .
770 H21 C21 . .
770 N3 C21 C19 .
770 HN3 N3 . .
770 C19 N3 C20 .
770 C17 C19 C15 .
770 H17 C17 . .
770 C15 C17 C13 .
770 C13 C15 C4 .
770 C4 C13 C3 .
770 C5 C4 N1 .
770 O1 C5 . .
770 N1 C5 C6 .
770 HN1 N1 . .
770 C6 N1 O2 .
770 O2 C6 . .
770 C3 C4 . .
770 C20 C19 C18 .
770 H20 C20 . .
770 C18 C20 C16 .
770 H18 C18 . .
770 C16 C18 N2 .
770 N2 C16 C14 .
770 HN2 N2 . .
770 C14 N2 C1 .
770 C1 C14 C2 .
770 H1 C1 . .
770 C2 C1 C7 .
770 C7 C2 C12 .
770 C8 C7 CL1 .
770 CL1 C8 . .
770 C12 C7 C11 .
770 H12 C12 . .
770 C11 C12 C10 .
770 H11 C11 . .
770 C10 C11 C9 .
770 H10 C10 . .
770 C9 C10 H9 .
770 H9 C9 . END
770 C8 C9 . ADD
770 C2 C3 . ADD
770 C3 C6 . ADD
770 C13 C14 . ADD
770 C15 C16 . 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
770 CL1 C8 single 1.795 0.020
770 C8 C7 single 1.487 0.020
770 C8 C9 double 1.390 0.020
770 C9 C10 single 1.390 0.020
770 H9 C9 single 1.083 0.020
770 C10 C11 double 1.390 0.020
770 H10 C10 single 1.083 0.020
770 C11 C12 single 1.390 0.020
770 H11 C11 single 1.083 0.020
770 C12 C7 double 1.390 0.020
770 H12 C12 single 1.083 0.020
770 C7 C2 single 1.487 0.020
770 C2 C1 double 1.390 0.020
770 C2 C3 single 1.490 0.020
770 C3 C4 double 1.490 0.020
770 C3 C6 single 1.490 0.020
770 C6 N1 single 1.340 0.020
770 O2 C6 double 1.285 0.020
770 N1 C5 single 1.340 0.020
770 HN1 N1 single 1.040 0.020
770 C4 C13 single 1.490 0.020
770 C5 C4 single 1.490 0.020
770 O1 C5 double 1.285 0.020
770 C13 C15 single 1.490 0.020
770 C13 C14 double 1.490 0.020
770 C14 N2 single 1.340 0.020
770 C1 C14 single 1.390 0.020
770 H1 C1 single 1.083 0.020
770 C15 C16 double 1.490 0.020
770 C15 C17 single 1.390 0.020
770 C16 C18 single 1.390 0.020
770 N2 C16 single 1.340 0.020
770 HN2 N2 single 1.040 0.020
770 C18 C20 double 1.390 0.020
770 H18 C18 single 1.083 0.020
770 C20 C19 single 1.390 0.020
770 H20 C20 single 1.083 0.020
770 C17 C19 double 1.390 0.020
770 H17 C17 single 1.083 0.020
770 C19 N3 single 1.350 0.020
770 N3 C21 single 1.330 0.020
770 HN3 N3 single 1.010 0.020
770 C21 O3 double 1.220 0.020
770 H21 C21 single 1.077 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
770 O3 C21 H21 123.000 3.000
770 O3 C21 N3 120.000 3.000
770 H21 C21 N3 120.000 3.000
770 C21 N3 HN3 120.000 3.000
770 C21 N3 C19 120.000 3.000
770 HN3 N3 C19 120.000 3.000
770 N3 C19 C17 120.000 3.000
770 N3 C19 C20 120.000 3.000
770 C17 C19 C20 120.000 3.000
770 C19 C17 H17 120.000 3.000
770 C19 C17 C15 120.000 3.000
770 H17 C17 C15 120.000 3.000
770 C17 C15 C13 120.000 3.000
770 C17 C15 C16 120.000 3.000
770 C13 C15 C16 120.000 3.000
770 C15 C13 C4 120.000 3.000
770 C15 C13 C14 120.000 3.000
770 C4 C13 C14 120.000 3.000
770 C13 C4 C5 108.000 3.000
770 C13 C4 C3 120.000 3.000
770 C5 C4 C3 108.000 3.000
770 C4 C5 O1 108.000 3.000
770 C4 C5 N1 108.000 3.000
770 O1 C5 N1 108.000 3.000
770 C5 N1 HN1 126.000 3.000
770 C5 N1 C6 108.000 3.000
770 HN1 N1 C6 126.000 3.000
770 N1 C6 O2 108.000 3.000
770 N1 C6 C3 108.000 3.000
770 O2 C6 C3 108.000 3.000
770 C4 C3 C2 120.000 3.000
770 C4 C3 C6 108.000 3.000
770 C2 C3 C6 132.000 3.000
770 C19 C20 H20 120.000 3.000
770 C19 C20 C18 120.000 3.000
770 H20 C20 C18 120.000 3.000
770 C20 C18 H18 120.000 3.000
770 C20 C18 C16 120.000 3.000
770 H18 C18 C16 120.000 3.000
770 C18 C16 N2 132.000 3.000
770 C18 C16 C15 120.000 3.000
770 N2 C16 C15 108.000 3.000
770 C16 N2 HN2 126.000 3.000
770 C16 N2 C14 108.000 3.000
770 HN2 N2 C14 126.000 3.000
770 N2 C14 C1 132.000 3.000
770 N2 C14 C13 108.000 3.000
770 C1 C14 C13 120.000 3.000
770 C14 C1 H1 120.000 3.000
770 C14 C1 C2 120.000 3.000
770 H1 C1 C2 120.000 3.000
770 C1 C2 C7 120.000 3.000
770 C1 C2 C3 120.000 3.000
770 C7 C2 C3 120.000 3.000
770 C2 C7 C8 120.000 3.000
770 C2 C7 C12 120.000 3.000
770 C8 C7 C12 120.000 3.000
770 C7 C8 CL1 120.000 3.000
770 C7 C8 C9 120.000 3.000
770 CL1 C8 C9 120.000 3.000
770 C7 C12 H12 120.000 3.000
770 C7 C12 C11 120.000 3.000
770 H12 C12 C11 120.000 3.000
770 C12 C11 H11 120.000 3.000
770 C12 C11 C10 120.000 3.000
770 H11 C11 C10 120.000 3.000
770 C11 C10 H10 120.000 3.000
770 C11 C10 C9 120.000 3.000
770 H10 C10 C9 120.000 3.000
770 C10 C9 H9 120.000 3.000
770 C10 C9 C8 120.000 3.000
770 H9 C9 C8 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
770 var_1 O3 C21 N3 C19 4.592 20.000 1
770 var_2 C21 N3 C19 C20 144.886 20.000 1
770 CONST_1 N3 C19 C17 C15 180.000 0.000 0
770 CONST_2 C19 C17 C15 C13 180.000 0.000 0
770 CONST_3 C17 C15 C16 C18 0.000 0.000 0
770 CONST_4 C17 C15 C13 C4 0.000 0.000 0
770 CONST_5 C15 C13 C14 N2 0.000 0.000 0
770 CONST_6 C15 C13 C4 C3 180.000 0.000 0
770 CONST_7 C13 C4 C5 N1 180.000 0.000 0
770 CONST_8 C4 C5 N1 C6 0.000 0.000 0
770 CONST_9 C5 N1 C6 O2 180.000 0.000 0
770 CONST_10 C13 C4 C3 C2 0.000 0.000 0
770 CONST_11 C4 C3 C6 N1 0.000 0.000 0
770 CONST_12 N3 C19 C20 C18 180.000 0.000 0
770 CONST_13 C19 C20 C18 C16 0.000 0.000 0
770 CONST_14 C20 C18 C16 N2 180.000 0.000 0
770 CONST_15 C18 C16 N2 C14 180.000 0.000 0
770 CONST_16 C16 N2 C14 C1 180.000 0.000 0
770 CONST_17 N2 C14 C1 C2 180.000 0.000 0
770 CONST_18 C14 C1 C2 C7 180.000 0.000 0
770 CONST_19 C1 C2 C3 C4 0.000 0.000 0
770 CONST_20 C1 C2 C7 C12 0.000 0.000 0
770 CONST_21 C2 C7 C8 CL1 0.000 0.000 0
770 CONST_22 C7 C8 C9 C10 0.000 0.000 0
770 CONST_23 C2 C7 C12 C11 180.000 0.000 0
770 CONST_24 C7 C12 C11 C10 0.000 0.000 0
770 CONST_25 C12 C11 C10 C9 0.000 0.000 0
770 CONST_26 C11 C10 C9 C8 0.000 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
770 plan-1 C8 0.020
770 plan-1 CL1 0.020
770 plan-1 C9 0.020
770 plan-1 C7 0.020
770 plan-1 C10 0.020
770 plan-1 C11 0.020
770 plan-1 C12 0.020
770 plan-1 H9 0.020
770 plan-1 H10 0.020
770 plan-1 H11 0.020
770 plan-1 H12 0.020
770 plan-1 C2 0.020
770 plan-2 C2 0.020
770 plan-2 C7 0.020
770 plan-2 C3 0.020
770 plan-2 C1 0.020
770 plan-2 C6 0.020
770 plan-2 C4 0.020
770 plan-2 N1 0.020
770 plan-2 C5 0.020
770 plan-2 O2 0.020
770 plan-2 HN1 0.020
770 plan-2 C13 0.020
770 plan-2 O1 0.020
770 plan-2 C14 0.020
770 plan-2 C15 0.020
770 plan-2 N2 0.020
770 plan-2 H1 0.020
770 plan-2 C16 0.020
770 plan-2 C17 0.020
770 plan-2 C18 0.020
770 plan-2 C20 0.020
770 plan-2 C19 0.020
770 plan-2 HN2 0.020
770 plan-2 H18 0.020
770 plan-2 H20 0.020
770 plan-2 H17 0.020
770 plan-2 N3 0.020
770 plan-2 HN3 0.020
770 plan-3 N3 0.020
770 plan-3 C19 0.020
770 plan-3 C21 0.020
770 plan-3 HN3 0.020
770 plan-3 H21 0.020
770 plan-4 C21 0.020
770 plan-4 N3 0.020
770 plan-4 O3 0.020
770 plan-4 H21 0.020
770 plan-4 HN3 0.020
# ------------------------------------------------------
|
