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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
778 778 '4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPE' non-polymer 49 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_778
#
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
778 N36 N NS 0.000 0.000 0.000 0.000
778 C35 C CSP 0.000 -1.087 0.099 0.315
778 C34 C CR6 0.000 -2.458 0.223 0.713
778 C32 C CR16 0.000 -3.110 1.452 0.604
778 H32 H H 0.000 -2.582 2.316 0.220
778 C28 C CR16 0.000 -4.431 1.564 0.988
778 H28 H H 0.000 -4.939 2.517 0.903
778 C33 C CR16 0.000 -3.146 -0.885 1.211
778 H33 H H 0.000 -2.647 -1.842 1.296
778 C29 C CR16 0.000 -4.465 -0.757 1.596
778 H29 H H 0.000 -4.998 -1.613 1.989
778 C25 C CR6 0.000 -5.107 0.463 1.480
778 C16 C CH2 0.000 -6.549 0.593 1.898
778 H161 H H 0.000 -6.711 1.576 2.345
778 H162 H H 0.000 -6.787 -0.181 2.630
778 N11 N NR5 0.000 -7.413 0.441 0.725
778 C17 C CR15 0.000 -7.935 1.439 -0.022
778 H17 H H 0.000 -7.784 2.498 0.146
778 N18 N NRD5 0.000 -8.651 0.915 -0.979
778 C12 C CR15 0.000 -8.608 -0.422 -0.881
778 H12 H H 0.000 -9.107 -1.124 -1.538
778 C7 C CR5 0.000 -7.837 -0.739 0.176
778 C3 C CH2 0.000 -7.509 -2.126 0.665
778 H31 H H 0.000 -6.494 -2.139 1.068
778 H32A H H 0.000 -7.578 -2.830 -0.167
778 N1 N NT 0.000 -8.460 -2.513 1.716
778 C4 C CH2 0.000 -9.789 -2.527 1.097
778 H41 H H 0.000 -9.733 -3.068 0.150
778 H42 H H 0.000 -10.104 -1.499 0.909
778 C8 C C 0.000 -10.783 -3.199 2.002
778 O13 O O 0.000 -11.965 -2.988 1.829
778 N9 N N 0.000 -10.413 -4.015 2.996
778 C5 C CH2 0.000 -9.008 -4.309 3.275
778 H51 H H 0.000 -8.893 -5.379 3.461
778 H52 H H 0.000 -8.689 -3.751 4.157
778 C2 C CH2 0.000 -8.151 -3.904 2.075
778 H22 H H 0.000 -8.370 -4.558 1.228
778 H21A H H 0.000 -7.093 -3.988 2.334
778 C14 C CR6 0.000 -11.401 -4.607 3.791
778 C21 C CR16 0.000 -12.247 -5.565 3.250
778 H21 H H 0.000 -12.143 -5.855 2.211
778 C27 C CR16 0.000 -13.222 -6.149 4.035
778 H27 H H 0.000 -13.882 -6.897 3.613
778 C30 C CR16 0.000 -13.355 -5.780 5.360
778 H30 H H 0.000 -14.120 -6.239 5.974
778 C26 C CR6 0.000 -12.513 -4.826 5.905
778 CL31 CL CL 0.000 -12.684 -4.366 7.570
778 C20 C CR16 0.000 -11.540 -4.234 5.121
778 H20 H H 0.000 -10.887 -3.481 5.544
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
778 N36 n/a C35 START
778 C35 N36 C34 .
778 C34 C35 C33 .
778 C32 C34 C28 .
778 H32 C32 . .
778 C28 C32 H28 .
778 H28 C28 . .
778 C33 C34 C29 .
778 H33 C33 . .
778 C29 C33 C25 .
778 H29 C29 . .
778 C25 C29 C16 .
778 C16 C25 N11 .
778 H161 C16 . .
778 H162 C16 . .
778 N11 C16 C7 .
778 C17 N11 N18 .
778 H17 C17 . .
778 N18 C17 C12 .
778 C12 N18 H12 .
778 H12 C12 . .
778 C7 N11 C3 .
778 C3 C7 N1 .
778 H31 C3 . .
778 H32A C3 . .
778 N1 C3 C4 .
778 C4 N1 C8 .
778 H41 C4 . .
778 H42 C4 . .
778 C8 C4 N9 .
778 O13 C8 . .
778 N9 C8 C14 .
778 C5 N9 C2 .
778 H51 C5 . .
778 H52 C5 . .
778 C2 C5 H21A .
778 H22 C2 . .
778 H21A C2 . .
778 C14 N9 C21 .
778 C21 C14 C27 .
778 H21 C21 . .
778 C27 C21 C30 .
778 H27 C27 . .
778 C30 C27 C26 .
778 H30 C30 . .
778 C26 C30 C20 .
778 CL31 C26 . .
778 C20 C26 H20 .
778 H20 C20 . END
778 N1 C2 . ADD
778 C7 C12 . ADD
778 C14 C20 . ADD
778 C25 C28 . 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
778 N1 C2 single 1.469 0.020
778 N1 C3 single 1.469 0.020
778 C4 N1 single 1.469 0.020
778 C2 C5 single 1.524 0.020
778 H21A C2 single 1.092 0.020
778 H22 C2 single 1.092 0.020
778 C3 C7 single 1.510 0.020
778 H31 C3 single 1.092 0.020
778 H32A C3 single 1.092 0.020
778 C8 C4 single 1.510 0.020
778 H41 C4 single 1.092 0.020
778 H42 C4 single 1.092 0.020
778 C5 N9 single 1.455 0.020
778 H51 C5 single 1.092 0.020
778 H52 C5 single 1.092 0.020
778 C7 N11 single 1.337 0.020
778 C7 C12 double 1.387 0.020
778 N9 C8 single 1.330 0.020
778 O13 C8 double 1.220 0.020
778 C14 N9 single 1.400 0.020
778 N11 C16 single 1.462 0.020
778 C17 N11 single 1.337 0.020
778 C12 N18 single 1.350 0.020
778 H12 C12 single 1.083 0.020
778 C14 C20 double 1.390 0.020
778 C21 C14 single 1.390 0.020
778 C16 C25 single 1.511 0.020
778 H161 C16 single 1.092 0.020
778 H162 C16 single 1.092 0.020
778 N18 C17 double 1.350 0.020
778 H17 C17 single 1.083 0.020
778 C20 C26 single 1.390 0.020
778 H20 C20 single 1.083 0.020
778 C27 C21 double 1.390 0.020
778 H21 C21 single 1.083 0.020
778 C25 C28 double 1.390 0.020
778 C25 C29 single 1.390 0.020
778 C26 C30 double 1.390 0.020
778 CL31 C26 single 1.795 0.020
778 C30 C27 single 1.390 0.020
778 H27 C27 single 1.083 0.020
778 C28 C32 single 1.390 0.020
778 H28 C28 single 1.083 0.020
778 C29 C33 double 1.390 0.020
778 H29 C29 single 1.083 0.020
778 H30 C30 single 1.083 0.020
778 C32 C34 double 1.390 0.020
778 H32 C32 single 1.083 0.020
778 C33 C34 single 1.390 0.020
778 H33 C33 single 1.083 0.020
778 C34 C35 single 1.285 0.020
778 C35 N36 triple 1.158 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
778 N36 C35 C34 180.000 3.000
778 C35 C34 C32 120.000 3.000
778 C35 C34 C33 120.000 3.000
778 C32 C34 C33 120.000 3.000
778 C34 C32 H32 120.000 3.000
778 C34 C32 C28 120.000 3.000
778 H32 C32 C28 120.000 3.000
778 C32 C28 H28 120.000 3.000
778 C32 C28 C25 120.000 3.000
778 H28 C28 C25 120.000 3.000
778 C34 C33 H33 120.000 3.000
778 C34 C33 C29 120.000 3.000
778 H33 C33 C29 120.000 3.000
778 C33 C29 H29 120.000 3.000
778 C33 C29 C25 120.000 3.000
778 H29 C29 C25 120.000 3.000
778 C29 C25 C16 120.000 3.000
778 C29 C25 C28 120.000 3.000
778 C16 C25 C28 120.000 3.000
778 C25 C16 H161 109.470 3.000
778 C25 C16 H162 109.470 3.000
778 C25 C16 N11 109.500 3.000
778 H161 C16 H162 107.900 3.000
778 H161 C16 N11 109.500 3.000
778 H162 C16 N11 109.500 3.000
778 C16 N11 C17 126.000 3.000
778 C16 N11 C7 126.000 3.000
778 C17 N11 C7 108.000 3.000
778 N11 C17 H17 126.000 3.000
778 N11 C17 N18 108.000 3.000
778 H17 C17 N18 126.000 3.000
778 C17 N18 C12 108.000 3.000
778 N18 C12 H12 126.000 3.000
778 N18 C12 C7 108.000 3.000
778 H12 C12 C7 126.000 3.000
778 N11 C7 C3 126.000 3.000
778 N11 C7 C12 108.000 3.000
778 C3 C7 C12 126.000 3.000
778 C7 C3 H31 109.470 3.000
778 C7 C3 H32A 109.470 3.000
778 C7 C3 N1 109.500 3.000
778 H31 C3 H32A 107.900 3.000
778 H31 C3 N1 109.470 3.000
778 H32A C3 N1 109.470 3.000
778 C3 N1 C4 109.470 3.000
778 C3 N1 C2 109.470 3.000
778 C4 N1 C2 109.470 3.000
778 N1 C4 H41 109.470 3.000
778 N1 C4 H42 109.470 3.000
778 N1 C4 C8 109.500 3.000
778 H41 C4 H42 107.900 3.000
778 H41 C4 C8 109.470 3.000
778 H42 C4 C8 109.470 3.000
778 C4 C8 O13 120.500 3.000
778 C4 C8 N9 116.500 3.000
778 O13 C8 N9 123.000 3.000
778 C8 N9 C5 127.000 3.000
778 C8 N9 C14 120.000 3.000
778 C5 N9 C14 120.000 3.000
778 N9 C5 H51 109.470 3.000
778 N9 C5 H52 109.470 3.000
778 N9 C5 C2 105.000 3.000
778 H51 C5 H52 107.900 3.000
778 H51 C5 C2 109.470 3.000
778 H52 C5 C2 109.470 3.000
778 C5 C2 H22 109.470 3.000
778 C5 C2 H21A 109.470 3.000
778 C5 C2 N1 109.470 3.000
778 H22 C2 H21A 107.900 3.000
778 H22 C2 N1 109.470 3.000
778 H21A C2 N1 109.470 3.000
778 N9 C14 C21 120.000 3.000
778 N9 C14 C20 120.000 3.000
778 C21 C14 C20 120.000 3.000
778 C14 C21 H21 120.000 3.000
778 C14 C21 C27 120.000 3.000
778 H21 C21 C27 120.000 3.000
778 C21 C27 H27 120.000 3.000
778 C21 C27 C30 120.000 3.000
778 H27 C27 C30 120.000 3.000
778 C27 C30 H30 120.000 3.000
778 C27 C30 C26 120.000 3.000
778 H30 C30 C26 120.000 3.000
778 C30 C26 CL31 120.000 3.000
778 C30 C26 C20 120.000 3.000
778 CL31 C26 C20 120.000 3.000
778 C26 C20 H20 120.000 3.000
778 C26 C20 C14 120.000 3.000
778 H20 C20 C14 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
778 var_1 N36 C35 C34 C33 21.072 20.000 1
778 CONST_1 C35 C34 C32 C28 180.000 0.000 0
778 CONST_2 C34 C32 C28 C25 0.000 0.000 0
778 CONST_3 C35 C34 C33 C29 180.000 0.000 0
778 CONST_4 C34 C33 C29 C25 0.000 0.000 0
778 CONST_5 C33 C29 C25 C16 180.000 0.000 0
778 CONST_6 C29 C25 C28 C32 0.000 0.000 0
778 var_2 C29 C25 C16 N11 -95.840 20.000 2
778 var_3 C25 C16 N11 C7 83.403 20.000 1
778 CONST_7 C16 N11 C17 N18 180.000 0.000 0
778 CONST_8 N11 C17 N18 C12 0.000 0.000 0
778 CONST_9 C17 N18 C12 C7 0.000 0.000 0
778 CONST_10 C16 N11 C7 C3 0.000 0.000 0
778 CONST_11 N11 C7 C12 N18 0.000 0.000 0
778 var_4 N11 C7 C3 N1 85.605 20.000 2
778 var_5 C7 C3 N1 C4 62.210 20.000 1
778 var_6 C3 N1 C2 C5 180.000 20.000 1
778 var_7 C3 N1 C4 C8 180.000 20.000 1
778 var_8 N1 C4 C8 N9 -30.000 20.000 3
778 CONST_12 C4 C8 N9 C14 180.000 0.000 0
778 var_9 C8 N9 C5 C2 -30.000 20.000 1
778 var_10 N9 C5 C2 N1 60.000 20.000 3
778 var_11 C8 N9 C14 C21 68.267 20.000 1
778 CONST_13 N9 C14 C20 C26 180.000 0.000 0
778 CONST_14 N9 C14 C21 C27 180.000 0.000 0
778 CONST_15 C14 C21 C27 C30 0.000 0.000 0
778 CONST_16 C21 C27 C30 C26 0.000 0.000 0
778 CONST_17 C27 C30 C26 C20 0.000 0.000 0
778 CONST_18 C30 C26 C20 C14 0.000 0.000 0
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
778 chir_01 N1 C2 C3 C4 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
778 plan-1 C7 0.020
778 plan-1 C3 0.020
778 plan-1 N11 0.020
778 plan-1 C12 0.020
778 plan-1 C17 0.020
778 plan-1 N18 0.020
778 plan-1 C16 0.020
778 plan-1 H12 0.020
778 plan-1 H17 0.020
778 plan-2 C8 0.020
778 plan-2 C4 0.020
778 plan-2 N9 0.020
778 plan-2 O13 0.020
778 plan-3 N9 0.020
778 plan-3 C5 0.020
778 plan-3 C8 0.020
778 plan-3 C14 0.020
778 plan-4 C14 0.020
778 plan-4 N9 0.020
778 plan-4 C20 0.020
778 plan-4 C21 0.020
778 plan-4 C26 0.020
778 plan-4 C27 0.020
778 plan-4 C30 0.020
778 plan-4 H20 0.020
778 plan-4 H21 0.020
778 plan-4 CL31 0.020
778 plan-4 H27 0.020
778 plan-4 H30 0.020
778 plan-5 C25 0.020
778 plan-5 C16 0.020
778 plan-5 C28 0.020
778 plan-5 C29 0.020
778 plan-5 C32 0.020
778 plan-5 C33 0.020
778 plan-5 C34 0.020
778 plan-5 H28 0.020
778 plan-5 H29 0.020
778 plan-5 H32 0.020
778 plan-5 H33 0.020
778 plan-5 C35 0.020
# ------------------------------------------------------
|
