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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
P66 P66 '4-chloro-N-cyclopropyl-3-{[1-(2,6-di' non-polymer 46 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P66
#
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
P66 F2 F F 0.000 0.000 0.000 0.000
P66 C6 C CR6 0.000 -0.163 -0.758 -1.106
P66 C10 C CR16 0.000 0.866 -1.571 -1.547
P66 H10 H H 0.000 1.803 -1.599 -1.005
P66 C9 C CR16 0.000 0.701 -2.346 -2.679
P66 H9 H H 0.000 1.507 -2.985 -3.018
P66 C8 C CR16 0.000 -0.491 -2.309 -3.380
P66 H8 H H 0.000 -0.615 -2.914 -4.269
P66 C5 C CR6 0.000 -1.525 -1.499 -2.946
P66 F1 F F 0.000 -2.690 -1.464 -3.630
P66 C4 C CR6 0.000 -1.365 -0.723 -1.804
P66 N3 N NR5 0.000 -2.411 0.100 -1.361
P66 N2 N NRD5 0.000 -2.304 1.455 -1.020
P66 C3 C CR15 0.000 -3.470 1.908 -0.649
P66 H3 H H 0.000 -3.682 2.921 -0.331
P66 C2 C CR56 0.000 -4.408 0.859 -0.731
P66 C1 C CR56 0.000 -3.712 -0.282 -1.185
P66 C11 C CR16 0.000 -4.433 -1.464 -1.349
P66 H11 H H 0.000 -3.937 -2.362 -1.696
P66 N6 N NRD6 0.000 -5.721 -1.479 -1.079
P66 N1 N NRD6 0.000 -6.363 -0.450 -0.666
P66 C7 C CR6 0.000 -5.785 0.726 -0.473
P66 N4 N NH1 0.000 -6.526 1.809 -0.024
P66 HN4 H H 0.000 -6.101 2.724 0.032
P66 C12 C CR6 0.000 -7.862 1.635 0.352
P66 C13 C CR16 0.000 -8.333 0.371 0.670
P66 H13 H H 0.000 -7.670 -0.483 0.623
P66 C17 C CR6 0.000 -8.717 2.731 0.409
P66 CL1 CL CL 0.000 -8.123 4.313 0.012
P66 C16 C CR16 0.000 -10.036 2.565 0.793
P66 H16 H H 0.000 -10.695 3.423 0.846
P66 C15 C CR16 0.000 -10.514 1.311 1.111
P66 H15 H H 0.000 -11.549 1.185 1.405
P66 C14 C CR6 0.000 -9.665 0.204 1.052
P66 C18 C C 0.000 -10.175 -1.141 1.390
P66 O1 O O 0.000 -9.435 -2.103 1.338
P66 N5 N NH1 0.000 -11.462 -1.301 1.758
P66 HN5 H H 0.000 -12.078 -0.501 1.801
P66 C19 C CH1 0.000 -11.968 -2.633 2.095
P66 H19 H H 0.000 -11.222 -3.436 2.182
P66 C21 C CH2 0.000 -13.338 -3.029 1.541
P66 H21A H H 0.000 -13.694 -4.055 1.420
P66 H21 H H 0.000 -14.060 -2.340 1.099
P66 C20 C CH2 0.000 -13.177 -2.716 3.030
P66 H20A H H 0.000 -13.822 -1.877 3.298
P66 H20 H H 0.000 -13.456 -3.591 3.620
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
P66 F2 n/a C6 START
P66 C6 F2 C4 .
P66 C10 C6 C9 .
P66 H10 C10 . .
P66 C9 C10 C8 .
P66 H9 C9 . .
P66 C8 C9 C5 .
P66 H8 C8 . .
P66 C5 C8 F1 .
P66 F1 C5 . .
P66 C4 C6 N3 .
P66 N3 C4 N2 .
P66 N2 N3 C3 .
P66 C3 N2 C2 .
P66 H3 C3 . .
P66 C2 C3 C7 .
P66 C1 C2 C11 .
P66 C11 C1 N6 .
P66 H11 C11 . .
P66 N6 C11 N1 .
P66 N1 N6 . .
P66 C7 C2 N4 .
P66 N4 C7 C12 .
P66 HN4 N4 . .
P66 C12 N4 C17 .
P66 C13 C12 H13 .
P66 H13 C13 . .
P66 C17 C12 C16 .
P66 CL1 C17 . .
P66 C16 C17 C15 .
P66 H16 C16 . .
P66 C15 C16 C14 .
P66 H15 C15 . .
P66 C14 C15 C18 .
P66 C18 C14 N5 .
P66 O1 C18 . .
P66 N5 C18 C19 .
P66 HN5 N5 . .
P66 C19 N5 C20 .
P66 H19 C19 . .
P66 C21 C19 H21 .
P66 H21A C21 . .
P66 H21 C21 . .
P66 C20 C19 H20 .
P66 H20A C20 . .
P66 H20 C20 . END
P66 N1 C7 . ADD
P66 N3 C1 . ADD
P66 C4 C5 . ADD
P66 C13 C14 . ADD
P66 C20 C21 . 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
P66 N1 C7 double 1.350 0.020
P66 N1 N6 single 1.400 0.020
P66 N2 N3 single 1.402 0.020
P66 N3 C1 single 1.337 0.020
P66 N3 C4 single 1.337 0.020
P66 C4 C5 double 1.487 0.020
P66 C4 C6 single 1.487 0.020
P66 F1 C5 single 1.345 0.020
P66 C5 C8 single 1.390 0.020
P66 C10 C6 double 1.390 0.020
P66 C6 F2 single 1.345 0.020
P66 N4 C7 single 1.350 0.020
P66 C7 C2 single 1.490 0.020
P66 C8 C9 double 1.390 0.020
P66 H8 C8 single 1.083 0.020
P66 C9 C10 single 1.390 0.020
P66 H10 C10 single 1.083 0.020
P66 C13 C14 double 1.390 0.020
P66 C13 C12 single 1.390 0.020
P66 H13 C13 single 1.083 0.020
P66 C14 C15 single 1.390 0.020
P66 C15 C16 double 1.390 0.020
P66 H15 C15 single 1.083 0.020
P66 C17 C12 double 1.487 0.020
P66 C16 C17 single 1.390 0.020
P66 CL1 C17 single 1.795 0.020
P66 C20 C21 single 1.524 0.020
P66 C20 C19 single 1.524 0.020
P66 H20 C20 single 1.092 0.020
P66 H20A C20 single 1.092 0.020
P66 C21 C19 single 1.524 0.020
P66 H21 C21 single 1.092 0.020
P66 H21A C21 single 1.092 0.020
P66 C19 N5 single 1.450 0.020
P66 H19 C19 single 1.099 0.020
P66 N5 C18 single 1.330 0.020
P66 HN5 N5 single 1.010 0.020
P66 O1 C18 double 1.220 0.020
P66 C18 C14 single 1.500 0.020
P66 H16 C16 single 1.083 0.020
P66 C12 N4 single 1.350 0.020
P66 HN4 N4 single 1.010 0.020
P66 N6 C11 double 1.337 0.020
P66 C11 C1 single 1.390 0.020
P66 H11 C11 single 1.083 0.020
P66 C1 C2 double 1.490 0.020
P66 C2 C3 single 1.440 0.020
P66 C3 N2 double 1.350 0.020
P66 H3 C3 single 1.083 0.020
P66 H9 C9 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
P66 F2 C6 C10 120.000 3.000
P66 F2 C6 C4 120.000 3.000
P66 C10 C6 C4 120.000 3.000
P66 C6 C10 H10 120.000 3.000
P66 C6 C10 C9 120.000 3.000
P66 H10 C10 C9 120.000 3.000
P66 C10 C9 H9 120.000 3.000
P66 C10 C9 C8 120.000 3.000
P66 H9 C9 C8 120.000 3.000
P66 C9 C8 H8 120.000 3.000
P66 C9 C8 C5 120.000 3.000
P66 H8 C8 C5 120.000 3.000
P66 C8 C5 F1 120.000 3.000
P66 C8 C5 C4 120.000 3.000
P66 F1 C5 C4 120.000 3.000
P66 C6 C4 N3 132.000 3.000
P66 C6 C4 C5 120.000 3.000
P66 N3 C4 C5 132.000 3.000
P66 C4 N3 N2 108.000 3.000
P66 C4 N3 C1 108.000 3.000
P66 N2 N3 C1 108.000 3.000
P66 N3 N2 C3 108.000 3.000
P66 N2 C3 H3 126.000 3.000
P66 N2 C3 C2 108.000 3.000
P66 H3 C3 C2 108.000 3.000
P66 C3 C2 C1 120.000 3.000
P66 C3 C2 C7 132.000 3.000
P66 C1 C2 C7 120.000 3.000
P66 C2 C1 C11 120.000 3.000
P66 C2 C1 N3 108.000 3.000
P66 C11 C1 N3 132.000 3.000
P66 C1 C11 H11 120.000 3.000
P66 C1 C11 N6 120.000 3.000
P66 H11 C11 N6 120.000 3.000
P66 C11 N6 N1 120.000 3.000
P66 N6 N1 C7 120.000 3.000
P66 C2 C7 N4 120.000 3.000
P66 C2 C7 N1 120.000 3.000
P66 N4 C7 N1 120.000 3.000
P66 C7 N4 HN4 120.000 3.000
P66 C7 N4 C12 120.000 3.000
P66 HN4 N4 C12 120.000 3.000
P66 N4 C12 C13 120.000 3.000
P66 N4 C12 C17 120.000 3.000
P66 C13 C12 C17 120.000 3.000
P66 C12 C13 H13 120.000 3.000
P66 C12 C13 C14 120.000 3.000
P66 H13 C13 C14 120.000 3.000
P66 C12 C17 CL1 120.000 3.000
P66 C12 C17 C16 120.000 3.000
P66 CL1 C17 C16 120.000 3.000
P66 C17 C16 H16 120.000 3.000
P66 C17 C16 C15 120.000 3.000
P66 H16 C16 C15 120.000 3.000
P66 C16 C15 H15 120.000 3.000
P66 C16 C15 C14 120.000 3.000
P66 H15 C15 C14 120.000 3.000
P66 C15 C14 C18 120.000 3.000
P66 C15 C14 C13 120.000 3.000
P66 C18 C14 C13 120.000 3.000
P66 C14 C18 O1 120.500 3.000
P66 C14 C18 N5 120.000 3.000
P66 O1 C18 N5 123.000 3.000
P66 C18 N5 HN5 120.000 3.000
P66 C18 N5 C19 121.500 3.000
P66 HN5 N5 C19 118.500 3.000
P66 N5 C19 H19 108.550 3.000
P66 N5 C19 C21 110.000 3.000
P66 N5 C19 C20 110.000 3.000
P66 H19 C19 C21 108.340 3.000
P66 H19 C19 C20 108.340 3.000
P66 C21 C19 C20 60.000 3.000
P66 C19 C21 H21A 109.470 3.000
P66 C19 C21 H21 109.470 3.000
P66 C19 C21 C20 60.000 3.000
P66 H21A C21 H21 107.900 3.000
P66 H21A C21 C20 109.470 3.000
P66 H21 C21 C20 109.470 3.000
P66 C19 C20 H20A 109.470 3.000
P66 C19 C20 H20 109.470 3.000
P66 C19 C20 C21 60.000 3.000
P66 H20A C20 H20 107.900 3.000
P66 H20A C20 C21 109.470 3.000
P66 H20 C20 C21 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
P66 CONST_1 F2 C6 C10 C9 180.000 0.000 0
P66 CONST_2 C6 C10 C9 C8 0.000 0.000 0
P66 CONST_3 C10 C9 C8 C5 0.000 0.000 0
P66 CONST_4 C9 C8 C5 F1 180.000 0.000 0
P66 CONST_5 F2 C6 C4 N3 0.000 0.000 0
P66 CONST_6 C6 C4 C5 C8 0.000 0.000 0
P66 var_1 C6 C4 N3 N2 49.249 20.000 1
P66 CONST_7 C4 N3 C1 C2 180.000 0.000 0
P66 CONST_8 C4 N3 N2 C3 180.000 0.000 0
P66 CONST_9 N3 N2 C3 C2 0.000 0.000 0
P66 CONST_10 N2 C3 C2 C7 180.000 0.000 0
P66 CONST_11 C3 C2 C1 C11 180.000 0.000 0
P66 CONST_12 C2 C1 C11 N6 0.000 0.000 0
P66 CONST_13 C1 C11 N6 N1 0.000 0.000 0
P66 CONST_14 C11 N6 N1 C7 0.000 0.000 0
P66 CONST_15 N6 N1 C7 C2 0.000 0.000 0
P66 CONST_16 C3 C2 C7 N4 0.000 0.000 0
P66 var_2 C2 C7 N4 C12 -173.804 20.000 1
P66 var_3 C7 N4 C12 C17 -160.422 20.000 1
P66 CONST_17 N4 C12 C13 C14 180.000 0.000 0
P66 CONST_18 C12 C13 C14 C15 0.000 0.000 0
P66 CONST_19 N4 C12 C17 C16 180.000 0.000 0
P66 CONST_20 C12 C17 C16 C15 0.000 0.000 0
P66 CONST_21 C17 C16 C15 C14 0.000 0.000 0
P66 CONST_22 C16 C15 C14 C18 180.000 0.000 0
P66 var_4 C15 C14 C18 N5 -0.033 20.000 1
P66 CONST_23 C14 C18 N5 C19 180.000 0.000 0
P66 var_5 C18 N5 C19 C20 154.976 20.000 3
P66 var_6 N5 C19 C21 C20 -107.541 20.000 3
P66 var_7 N5 C19 C20 C21 107.480 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
P66 chir_01 C19 C20 C21 N5 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
P66 plan-1 N1 0.020
P66 plan-1 C7 0.020
P66 plan-1 N6 0.020
P66 plan-1 C11 0.020
P66 plan-1 N4 0.020
P66 plan-1 C2 0.020
P66 plan-1 C1 0.020
P66 plan-1 H11 0.020
P66 plan-1 N3 0.020
P66 plan-1 C3 0.020
P66 plan-1 N2 0.020
P66 plan-1 H3 0.020
P66 plan-1 C4 0.020
P66 plan-1 HN4 0.020
P66 plan-2 C4 0.020
P66 plan-2 N3 0.020
P66 plan-2 C5 0.020
P66 plan-2 C6 0.020
P66 plan-2 C8 0.020
P66 plan-2 C10 0.020
P66 plan-2 C9 0.020
P66 plan-2 F1 0.020
P66 plan-2 F2 0.020
P66 plan-2 H8 0.020
P66 plan-2 H10 0.020
P66 plan-2 H9 0.020
P66 plan-3 C13 0.020
P66 plan-3 C14 0.020
P66 plan-3 C12 0.020
P66 plan-3 H13 0.020
P66 plan-3 C15 0.020
P66 plan-3 C17 0.020
P66 plan-3 C16 0.020
P66 plan-3 H15 0.020
P66 plan-3 CL1 0.020
P66 plan-3 C18 0.020
P66 plan-3 H16 0.020
P66 plan-3 N4 0.020
P66 plan-3 HN4 0.020
P66 plan-4 N5 0.020
P66 plan-4 C19 0.020
P66 plan-4 C18 0.020
P66 plan-4 HN5 0.020
P66 plan-5 C18 0.020
P66 plan-5 N5 0.020
P66 plan-5 O1 0.020
P66 plan-5 C14 0.020
P66 plan-5 HN5 0.020
P66 plan-6 N4 0.020
P66 plan-6 C7 0.020
P66 plan-6 C12 0.020
P66 plan-6 HN4 0.020
# ------------------------------------------------------
|
