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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
P91 P91 '8-bromo-4-(2-chlorophenyl)-N-(2-hydr' non-polymer 44 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P91
#
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
P91 CL CL CL 0.000 0.000 0.000 0.000
P91 C8 C CR6 0.000 -0.376 -1.165 -1.232
P91 C9 C CR16 0.000 0.643 -1.786 -1.929
P91 H9 H H 0.000 1.675 -1.546 -1.707
P91 C10 C CR16 0.000 0.345 -2.714 -2.912
P91 H10 H H 0.000 1.146 -3.198 -3.456
P91 C11 C CR16 0.000 -0.972 -3.025 -3.201
P91 H11 H H 0.000 -1.198 -3.749 -3.974
P91 C12 C CR16 0.000 -1.997 -2.416 -2.507
P91 H12 H H 0.000 -3.027 -2.667 -2.728
P91 C7 C CR6 0.000 -1.705 -1.476 -1.520
P91 C2 C CR6 0.000 -2.801 -0.814 -0.775
P91 C3 C CR56 0.000 -2.998 0.569 -0.903
P91 C6 C CR5 0.000 -2.323 1.635 -1.667
P91 O2 O O 0.000 -1.370 1.483 -2.404
P91 N1 N NR15 0.000 -2.941 2.803 -1.412
P91 HN1 H H 0.000 -2.665 3.717 -1.823
P91 C5 C CR5 0.000 -3.962 2.629 -0.554
P91 O1 O O 0.000 -4.699 3.501 -0.143
P91 C4 C CR56 0.000 -4.036 1.198 -0.198
P91 C13 C CR56 0.000 -4.874 0.437 0.633
P91 C15 C CR5 0.000 -5.980 0.760 1.455
P91 BR BR BR 0.000 -6.725 2.481 1.698
P91 C14 C CR56 0.000 -4.664 -0.956 0.753
P91 C1 C CR16 0.000 -3.632 -1.566 0.050
P91 H1 H H 0.000 -3.474 -2.633 0.144
P91 N2 N NR5 0.000 -5.616 -1.439 1.619
P91 C21 C CH3 0.000 -5.764 -2.838 2.028
P91 H21B H H 0.000 -4.808 -3.284 2.095
P91 H21A H H 0.000 -6.243 -2.877 2.970
P91 H21 H H 0.000 -6.347 -3.351 1.310
P91 C16 C CR5 0.000 -6.410 -0.391 2.039
P91 C22 C C 0.000 -7.543 -0.500 2.972
P91 O4 O O 0.000 -7.395 -0.213 4.144
P91 N3 N NH1 0.000 -8.743 -0.920 2.527
P91 HN3 H H 0.000 -8.887 -1.084 1.541
P91 C17 C CH2 0.000 -9.841 -1.137 3.473
P91 H17 H H 0.000 -10.062 -0.203 3.993
P91 H17A H H 0.000 -9.548 -1.897 4.200
P91 C18 C CH2 0.000 -11.084 -1.607 2.714
P91 H18 H H 0.000 -11.323 -0.887 1.929
P91 H18A H H 0.000 -11.925 -1.683 3.406
P91 O3 O OH1 0.000 -10.830 -2.885 2.130
P91 HO3 H H 0.000 -11.616 -3.182 1.650
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
P91 CL n/a C8 START
P91 C8 CL C9 .
P91 C9 C8 C10 .
P91 H9 C9 . .
P91 C10 C9 C11 .
P91 H10 C10 . .
P91 C11 C10 C12 .
P91 H11 C11 . .
P91 C12 C11 C7 .
P91 H12 C12 . .
P91 C7 C12 C2 .
P91 C2 C7 C3 .
P91 C3 C2 C4 .
P91 C6 C3 N1 .
P91 O2 C6 . .
P91 N1 C6 C5 .
P91 HN1 N1 . .
P91 C5 N1 O1 .
P91 O1 C5 . .
P91 C4 C3 C13 .
P91 C13 C4 C14 .
P91 C15 C13 BR .
P91 BR C15 . .
P91 C14 C13 N2 .
P91 C1 C14 H1 .
P91 H1 C1 . .
P91 N2 C14 C16 .
P91 C21 N2 H21 .
P91 H21B C21 . .
P91 H21A C21 . .
P91 H21 C21 . .
P91 C16 N2 C22 .
P91 C22 C16 N3 .
P91 O4 C22 . .
P91 N3 C22 C17 .
P91 HN3 N3 . .
P91 C17 N3 C18 .
P91 H17 C17 . .
P91 H17A C17 . .
P91 C18 C17 O3 .
P91 H18 C18 . .
P91 H18A C18 . .
P91 O3 C18 HO3 .
P91 HO3 O3 . END
P91 C1 C2 . ADD
P91 C4 C5 . ADD
P91 C7 C8 . ADD
P91 C16 C15 . 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
P91 C1 C2 double 1.390 0.020
P91 C1 C14 single 1.390 0.020
P91 C3 C2 single 1.490 0.020
P91 C2 C7 single 1.487 0.020
P91 C4 C3 double 1.490 0.020
P91 C6 C3 single 1.490 0.020
P91 C4 C5 single 1.490 0.020
P91 C13 C4 single 1.490 0.020
P91 O1 C5 double 1.285 0.020
P91 C5 N1 single 1.340 0.020
P91 O2 C6 double 1.285 0.020
P91 N1 C6 single 1.340 0.020
P91 C7 C8 double 1.487 0.020
P91 C7 C12 single 1.390 0.020
P91 O3 C18 single 1.432 0.020
P91 O4 C22 double 1.220 0.020
P91 C9 C8 single 1.390 0.020
P91 C8 CL single 1.795 0.020
P91 C10 C9 double 1.390 0.020
P91 C11 C10 single 1.390 0.020
P91 C12 C11 double 1.390 0.020
P91 N3 C22 single 1.330 0.020
P91 C22 C16 single 1.490 0.020
P91 C17 N3 single 1.450 0.020
P91 C18 C17 single 1.524 0.020
P91 C16 C15 double 1.490 0.020
P91 C16 N2 single 1.337 0.020
P91 BR C15 single 1.995 0.020
P91 C15 C13 single 1.490 0.020
P91 C21 N2 single 1.485 0.020
P91 N2 C14 single 1.337 0.020
P91 C14 C13 double 1.490 0.020
P91 H1 C1 single 1.083 0.020
P91 HO3 O3 single 0.967 0.020
P91 HN1 N1 single 1.040 0.020
P91 H9 C9 single 1.083 0.020
P91 H10 C10 single 1.083 0.020
P91 H11 C11 single 1.083 0.020
P91 HN3 N3 single 1.010 0.020
P91 H17 C17 single 1.092 0.020
P91 H17A C17 single 1.092 0.020
P91 H18 C18 single 1.092 0.020
P91 H18A C18 single 1.092 0.020
P91 H21 C21 single 1.059 0.020
P91 H21A C21 single 1.059 0.020
P91 H21B C21 single 1.059 0.020
P91 H12 C12 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
P91 CL C8 C9 120.000 3.000
P91 CL C8 C7 120.000 3.000
P91 C9 C8 C7 120.000 3.000
P91 C8 C9 H9 120.000 3.000
P91 C8 C9 C10 120.000 3.000
P91 H9 C9 C10 120.000 3.000
P91 C9 C10 H10 120.000 3.000
P91 C9 C10 C11 120.000 3.000
P91 H10 C10 C11 120.000 3.000
P91 C10 C11 H11 120.000 3.000
P91 C10 C11 C12 120.000 3.000
P91 H11 C11 C12 120.000 3.000
P91 C11 C12 H12 120.000 3.000
P91 C11 C12 C7 120.000 3.000
P91 H12 C12 C7 120.000 3.000
P91 C12 C7 C2 120.000 3.000
P91 C12 C7 C8 120.000 3.000
P91 C2 C7 C8 120.000 3.000
P91 C7 C2 C3 120.000 3.000
P91 C7 C2 C1 120.000 3.000
P91 C3 C2 C1 120.000 3.000
P91 C2 C3 C6 132.000 3.000
P91 C2 C3 C4 120.000 3.000
P91 C6 C3 C4 108.000 3.000
P91 C3 C6 O2 108.000 3.000
P91 C3 C6 N1 108.000 3.000
P91 O2 C6 N1 108.000 3.000
P91 C6 N1 HN1 126.000 3.000
P91 C6 N1 C5 108.000 3.000
P91 HN1 N1 C5 126.000 3.000
P91 N1 C5 O1 108.000 3.000
P91 N1 C5 C4 108.000 3.000
P91 O1 C5 C4 108.000 3.000
P91 C3 C4 C13 120.000 3.000
P91 C3 C4 C5 108.000 3.000
P91 C13 C4 C5 108.000 3.000
P91 C4 C13 C15 108.000 3.000
P91 C4 C13 C14 120.000 3.000
P91 C15 C13 C14 108.000 3.000
P91 C13 C15 BR 108.000 3.000
P91 C13 C15 C16 108.000 3.000
P91 BR C15 C16 108.000 3.000
P91 C13 C14 C1 120.000 3.000
P91 C13 C14 N2 108.000 3.000
P91 C1 C14 N2 132.000 3.000
P91 C14 C1 H1 120.000 3.000
P91 C14 C1 C2 120.000 3.000
P91 H1 C1 C2 120.000 3.000
P91 C14 N2 C21 126.000 3.000
P91 C14 N2 C16 108.000 3.000
P91 C21 N2 C16 126.000 3.000
P91 N2 C21 H21B 109.470 3.000
P91 N2 C21 H21A 109.470 3.000
P91 N2 C21 H21 109.470 3.000
P91 H21B C21 H21A 109.470 3.000
P91 H21B C21 H21 109.470 3.000
P91 H21A C21 H21 109.470 3.000
P91 N2 C16 C22 126.000 3.000
P91 N2 C16 C15 108.000 3.000
P91 C22 C16 C15 117.000 3.000
P91 C16 C22 O4 120.500 3.000
P91 C16 C22 N3 120.000 3.000
P91 O4 C22 N3 123.000 3.000
P91 C22 N3 HN3 120.000 3.000
P91 C22 N3 C17 121.500 3.000
P91 HN3 N3 C17 118.500 3.000
P91 N3 C17 H17 109.470 3.000
P91 N3 C17 H17A 109.470 3.000
P91 N3 C17 C18 112.000 3.000
P91 H17 C17 H17A 107.900 3.000
P91 H17 C17 C18 109.470 3.000
P91 H17A C17 C18 109.470 3.000
P91 C17 C18 H18 109.470 3.000
P91 C17 C18 H18A 109.470 3.000
P91 C17 C18 O3 109.470 3.000
P91 H18 C18 H18A 107.900 3.000
P91 H18 C18 O3 109.470 3.000
P91 H18A C18 O3 109.470 3.000
P91 C18 O3 HO3 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
P91 CONST_1 CL C8 C9 C10 180.000 0.000 0
P91 CONST_2 C8 C9 C10 C11 0.000 0.000 0
P91 CONST_3 C9 C10 C11 C12 0.000 0.000 0
P91 CONST_4 C10 C11 C12 C7 0.000 0.000 0
P91 CONST_5 C11 C12 C7 C2 180.000 0.000 0
P91 CONST_6 C12 C7 C8 CL 180.000 0.000 0
P91 CONST_7 C12 C7 C2 C3 180.000 0.000 0
P91 CONST_8 C7 C2 C3 C4 180.000 0.000 0
P91 CONST_9 C2 C3 C6 N1 180.000 0.000 0
P91 CONST_10 C3 C6 N1 C5 0.000 0.000 0
P91 CONST_11 C6 N1 C5 O1 180.000 0.000 0
P91 CONST_12 C2 C3 C4 C13 0.000 0.000 0
P91 CONST_13 C3 C4 C5 N1 0.000 0.000 0
P91 CONST_14 C3 C4 C13 C14 0.000 0.000 0
P91 CONST_15 C4 C13 C15 BR 0.000 0.000 0
P91 CONST_16 C4 C13 C14 N2 180.000 0.000 0
P91 CONST_17 C13 C14 C1 C2 0.000 0.000 0
P91 CONST_18 C14 C1 C2 C7 180.000 0.000 0
P91 CONST_19 C13 C14 N2 C16 0.000 0.000 0
P91 var_1 C14 N2 C21 H21 -85.035 20.000 1
P91 CONST_20 C14 N2 C16 C22 180.000 0.000 0
P91 CONST_21 N2 C16 C15 C13 0.000 0.000 0
P91 var_2 N2 C16 C22 N3 -80.744 20.000 1
P91 CONST_22 C16 C22 N3 C17 180.000 0.000 0
P91 var_3 C22 N3 C17 C18 179.980 20.000 3
P91 var_4 N3 C17 C18 O3 64.991 20.000 3
P91 var_5 C17 C18 O3 HO3 179.995 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
P91 plan-1 C1 0.020
P91 plan-1 C2 0.020
P91 plan-1 C14 0.020
P91 plan-1 H1 0.020
P91 plan-1 C3 0.020
P91 plan-1 C7 0.020
P91 plan-1 C4 0.020
P91 plan-1 C6 0.020
P91 plan-1 C5 0.020
P91 plan-1 N1 0.020
P91 plan-1 C13 0.020
P91 plan-1 O1 0.020
P91 plan-1 O2 0.020
P91 plan-1 HN1 0.020
P91 plan-1 C16 0.020
P91 plan-1 C22 0.020
P91 plan-1 C15 0.020
P91 plan-1 N2 0.020
P91 plan-1 BR 0.020
P91 plan-1 C21 0.020
P91 plan-2 C7 0.020
P91 plan-2 C2 0.020
P91 plan-2 C8 0.020
P91 plan-2 C12 0.020
P91 plan-2 C9 0.020
P91 plan-2 C10 0.020
P91 plan-2 C11 0.020
P91 plan-2 CL 0.020
P91 plan-2 H9 0.020
P91 plan-2 H10 0.020
P91 plan-2 H11 0.020
P91 plan-2 H12 0.020
P91 plan-3 C22 0.020
P91 plan-3 O4 0.020
P91 plan-3 N3 0.020
P91 plan-3 C16 0.020
P91 plan-3 HN3 0.020
P91 plan-4 N3 0.020
P91 plan-4 C22 0.020
P91 plan-4 C17 0.020
P91 plan-4 HN3 0.020
# ------------------------------------------------------
|
