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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
230 230 '(2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[' non-polymer 56 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_230
#
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
230 O4 O O 0.000 0.000 0.000 0.000
230 C23 C C 0.000 0.685 0.811 0.594
230 N2 N NH1 0.000 1.745 0.398 1.316
230 HN2 H H 0.000 2.262 1.059 1.877
230 C11 C CR6 0.000 2.129 -0.949 1.288
230 C12 C CR16 0.000 1.836 -1.732 0.180
230 H12 H H 0.000 1.305 -1.304 -0.661
230 C13 C CR16 0.000 2.221 -3.059 0.151
230 H13 H H 0.000 1.992 -3.670 -0.712
230 C10 C CR16 0.000 2.815 -1.499 2.362
230 H10 H H 0.000 3.054 -0.887 3.223
230 C9 C CR16 0.000 3.194 -2.827 2.332
230 H9 H H 0.000 3.722 -3.258 3.173
230 C8 C CR6 0.000 2.899 -3.605 1.226
230 CL1 CL CL 0.000 3.375 -5.275 1.191
230 N4 N N 0.000 0.384 2.124 0.528
230 C22 C CH2 0.000 1.123 3.206 1.195
230 H221 H H 0.000 2.152 3.249 0.830
230 H222 H H 0.000 1.129 3.057 2.277
230 C19 C CH1 0.000 0.401 4.527 0.860
230 H19 H H 0.000 0.880 5.027 0.006
230 O3 O O2 0.000 0.371 5.390 1.998
230 C24 C CH3 0.000 1.414 6.365 2.017
230 H243 H H 0.000 1.339 6.980 1.158
230 H242 H H 0.000 1.325 6.962 2.887
230 H241 H H 0.000 2.355 5.877 2.020
230 C20 C CH2 0.000 -1.030 4.057 0.489
230 H202 H H 0.000 -1.540 4.732 -0.201
230 H201 H H 0.000 -1.665 3.882 1.360
230 C21 C CH1 0.000 -0.741 2.711 -0.221
230 H21 H H 0.000 -0.455 2.884 -1.268
230 C7 C C 0.000 -1.947 1.810 -0.148
230 O1 O O 0.000 -1.994 0.924 0.679
230 N1 N NH1 0.000 -2.974 1.989 -1.002
230 HN1 H H 0.000 -2.900 2.668 -1.746
230 C4 C CR6 0.000 -4.144 1.232 -0.859
230 C3 C CR16 0.000 -4.482 0.703 0.379
230 H3 H H 0.000 -3.837 0.871 1.233
230 C2 C CR16 0.000 -5.638 -0.037 0.523
230 H2 H H 0.000 -5.906 -0.441 1.491
230 C1 C CR6 0.000 -6.458 -0.264 -0.574
230 C6 C CR16 0.000 -6.119 0.260 -1.816
230 H6 H H 0.000 -6.759 0.082 -2.671
230 C5 C CR6 0.000 -4.966 1.006 -1.959
230 F1 F F 0.000 -4.636 1.516 -3.165
230 N3 N NR6 0.000 -7.629 -1.020 -0.429
230 C14 C CR16 0.000 -8.642 -0.549 0.345
230 H14 H H 0.000 -8.535 0.405 0.846
230 C18 C CR16 0.000 -9.784 -1.260 0.496
230 H18 H H 0.000 -10.584 -0.875 1.115
230 C17 C CR16 0.000 -9.929 -2.495 -0.152
230 H17 H H 0.000 -10.840 -3.069 -0.037
230 C16 C CR16 0.000 -8.911 -2.965 -0.927
230 H16 H H 0.000 -9.006 -3.918 -1.435
230 C15 C CR6 0.000 -7.739 -2.204 -1.063
230 O2 O O 0.000 -6.821 -2.614 -1.754
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
230 O4 n/a C23 START
230 C23 O4 N4 .
230 N2 C23 C11 .
230 HN2 N2 . .
230 C11 N2 C10 .
230 C12 C11 C13 .
230 H12 C12 . .
230 C13 C12 H13 .
230 H13 C13 . .
230 C10 C11 C9 .
230 H10 C10 . .
230 C9 C10 C8 .
230 H9 C9 . .
230 C8 C9 CL1 .
230 CL1 C8 . .
230 N4 C23 C21 .
230 C22 N4 C19 .
230 H221 C22 . .
230 H222 C22 . .
230 C19 C22 C20 .
230 H19 C19 . .
230 O3 C19 C24 .
230 C24 O3 H241 .
230 H243 C24 . .
230 H242 C24 . .
230 H241 C24 . .
230 C20 C19 H201 .
230 H202 C20 . .
230 H201 C20 . .
230 C21 N4 C7 .
230 H21 C21 . .
230 C7 C21 N1 .
230 O1 C7 . .
230 N1 C7 C4 .
230 HN1 N1 . .
230 C4 N1 C3 .
230 C3 C4 C2 .
230 H3 C3 . .
230 C2 C3 C1 .
230 H2 C2 . .
230 C1 C2 N3 .
230 C6 C1 C5 .
230 H6 C6 . .
230 C5 C6 F1 .
230 F1 C5 . .
230 N3 C1 C14 .
230 C14 N3 C18 .
230 H14 C14 . .
230 C18 C14 C17 .
230 H18 C18 . .
230 C17 C18 C16 .
230 H17 C17 . .
230 C16 C17 C15 .
230 H16 C16 . .
230 C15 C16 O2 .
230 O2 C15 . END
230 N3 C15 . ADD
230 C4 C5 . ADD
230 C8 C13 . ADD
230 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
230 C4 N1 single 1.350 0.020
230 N1 C7 single 1.330 0.020
230 HN1 N1 single 1.010 0.020
230 N3 C15 single 1.410 0.020
230 C14 N3 single 1.337 0.020
230 N3 C1 single 1.410 0.020
230 C3 C4 double 1.390 0.020
230 C4 C5 single 1.487 0.020
230 C5 C6 double 1.390 0.020
230 F1 C5 single 1.345 0.020
230 C6 C1 single 1.390 0.020
230 H6 C6 single 1.083 0.020
230 O1 C7 double 1.220 0.020
230 C7 C21 single 1.500 0.020
230 C8 C9 single 1.390 0.020
230 CL1 C8 single 1.795 0.020
230 C8 C13 double 1.390 0.020
230 C9 C10 double 1.390 0.020
230 C10 C11 single 1.390 0.020
230 H10 C10 single 1.083 0.020
230 C13 C12 single 1.390 0.020
230 H13 C13 single 1.083 0.020
230 C15 C16 single 1.390 0.020
230 O2 C15 double 1.250 0.020
230 C16 C17 double 1.390 0.020
230 C17 C18 single 1.390 0.020
230 H17 C17 single 1.083 0.020
230 C20 C21 single 1.524 0.020
230 C20 C19 single 1.524 0.020
230 H201 C20 single 1.092 0.020
230 H202 C20 single 1.092 0.020
230 C21 N4 single 1.455 0.020
230 H21 C21 single 1.099 0.020
230 C22 N4 single 1.455 0.020
230 C19 C22 single 1.524 0.020
230 H221 C22 single 1.092 0.020
230 H222 C22 single 1.092 0.020
230 C24 O3 single 1.426 0.020
230 H241 C24 single 1.059 0.020
230 H242 C24 single 1.059 0.020
230 H243 C24 single 1.059 0.020
230 C1 C2 double 1.390 0.020
230 C2 C3 single 1.390 0.020
230 H2 C2 single 1.083 0.020
230 H3 C3 single 1.083 0.020
230 H9 C9 single 1.083 0.020
230 C11 N2 single 1.350 0.020
230 C12 C11 double 1.390 0.020
230 H12 C12 single 1.083 0.020
230 N2 C23 single 1.330 0.020
230 HN2 N2 single 1.010 0.020
230 C18 C14 double 1.390 0.020
230 H14 C14 single 1.083 0.020
230 H16 C16 single 1.083 0.020
230 H18 C18 single 1.083 0.020
230 O3 C19 single 1.426 0.020
230 H19 C19 single 1.099 0.020
230 N4 C23 single 1.330 0.020
230 C23 O4 double 1.220 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
230 O4 C23 N2 123.000 3.000
230 O4 C23 N4 123.000 3.000
230 N2 C23 N4 120.000 3.000
230 C23 N2 HN2 120.000 3.000
230 C23 N2 C11 120.000 3.000
230 HN2 N2 C11 120.000 3.000
230 N2 C11 C12 120.000 3.000
230 N2 C11 C10 120.000 3.000
230 C12 C11 C10 120.000 3.000
230 C11 C12 H12 120.000 3.000
230 C11 C12 C13 120.000 3.000
230 H12 C12 C13 120.000 3.000
230 C12 C13 H13 120.000 3.000
230 C12 C13 C8 120.000 3.000
230 H13 C13 C8 120.000 3.000
230 C11 C10 H10 120.000 3.000
230 C11 C10 C9 120.000 3.000
230 H10 C10 C9 120.000 3.000
230 C10 C9 H9 120.000 3.000
230 C10 C9 C8 120.000 3.000
230 H9 C9 C8 120.000 3.000
230 C9 C8 CL1 120.000 3.000
230 C9 C8 C13 120.000 3.000
230 CL1 C8 C13 120.000 3.000
230 C23 N4 C22 127.000 3.000
230 C23 N4 C21 121.000 3.000
230 C22 N4 C21 112.000 3.000
230 N4 C22 H221 109.470 3.000
230 N4 C22 H222 109.470 3.000
230 N4 C22 C19 105.000 3.000
230 H221 C22 H222 107.900 3.000
230 H221 C22 C19 109.470 3.000
230 H222 C22 C19 109.470 3.000
230 C22 C19 H19 108.340 3.000
230 C22 C19 O3 109.470 3.000
230 C22 C19 C20 109.470 3.000
230 H19 C19 O3 109.470 3.000
230 H19 C19 C20 108.340 3.000
230 O3 C19 C20 109.470 3.000
230 C19 O3 C24 111.800 3.000
230 O3 C24 H243 109.470 3.000
230 O3 C24 H242 109.470 3.000
230 O3 C24 H241 109.470 3.000
230 H243 C24 H242 109.470 3.000
230 H243 C24 H241 109.470 3.000
230 H242 C24 H241 109.470 3.000
230 C19 C20 H202 109.470 3.000
230 C19 C20 H201 109.470 3.000
230 C19 C20 C21 111.000 3.000
230 H202 C20 H201 107.900 3.000
230 H202 C20 C21 109.470 3.000
230 H201 C20 C21 109.470 3.000
230 N4 C21 H21 109.470 3.000
230 N4 C21 C7 111.600 3.000
230 N4 C21 C20 105.000 3.000
230 H21 C21 C7 108.810 3.000
230 H21 C21 C20 108.340 3.000
230 C7 C21 C20 109.470 3.000
230 C21 C7 O1 120.500 3.000
230 C21 C7 N1 116.500 3.000
230 O1 C7 N1 123.000 3.000
230 C7 N1 HN1 120.000 3.000
230 C7 N1 C4 120.000 3.000
230 HN1 N1 C4 120.000 3.000
230 N1 C4 C3 120.000 3.000
230 N1 C4 C5 120.000 3.000
230 C3 C4 C5 120.000 3.000
230 C4 C3 H3 120.000 3.000
230 C4 C3 C2 120.000 3.000
230 H3 C3 C2 120.000 3.000
230 C3 C2 H2 120.000 3.000
230 C3 C2 C1 120.000 3.000
230 H2 C2 C1 120.000 3.000
230 C2 C1 C6 120.000 3.000
230 C2 C1 N3 120.000 3.000
230 C6 C1 N3 120.000 3.000
230 C1 C6 H6 120.000 3.000
230 C1 C6 C5 120.000 3.000
230 H6 C6 C5 120.000 3.000
230 C6 C5 F1 120.000 3.000
230 C6 C5 C4 120.000 3.000
230 F1 C5 C4 120.000 3.000
230 C1 N3 C14 120.000 3.000
230 C1 N3 C15 120.000 3.000
230 C14 N3 C15 120.000 3.000
230 N3 C14 H14 120.000 3.000
230 N3 C14 C18 120.000 3.000
230 H14 C14 C18 120.000 3.000
230 C14 C18 H18 120.000 3.000
230 C14 C18 C17 120.000 3.000
230 H18 C18 C17 120.000 3.000
230 C18 C17 H17 120.000 3.000
230 C18 C17 C16 120.000 3.000
230 H17 C17 C16 120.000 3.000
230 C17 C16 H16 120.000 3.000
230 C17 C16 C15 120.000 3.000
230 H16 C16 C15 120.000 3.000
230 C16 C15 O2 120.000 3.000
230 C16 C15 N3 120.000 3.000
230 O2 C15 N3 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
230 CONST_1 O4 C23 N2 C11 0.000 0.000 0
230 var_1 C23 N2 C11 C10 -154.154 20.000 1
230 CONST_2 N2 C11 C12 C13 180.000 0.000 0
230 CONST_3 C11 C12 C13 C8 0.000 0.000 0
230 CONST_4 N2 C11 C10 C9 180.000 0.000 0
230 CONST_5 C11 C10 C9 C8 0.000 0.000 0
230 CONST_6 C10 C9 C8 CL1 180.000 0.000 0
230 CONST_7 C9 C8 C13 C12 0.000 0.000 0
230 CONST_8 O4 C23 N4 C21 0.000 0.000 0
230 var_2 C23 N4 C22 C19 180.000 20.000 1
230 var_3 N4 C22 C19 C20 30.000 20.000 3
230 var_4 C22 C19 O3 C24 96.440 20.000 1
230 var_5 C19 O3 C24 H241 -59.984 20.000 1
230 var_6 C22 C19 C20 C21 -30.000 20.000 3
230 var_7 C19 C20 C21 N4 30.000 20.000 3
230 var_8 C23 N4 C21 C7 30.000 20.000 3
230 var_9 N4 C21 C7 N1 -164.626 20.000 3
230 CONST_9 C21 C7 N1 C4 180.000 0.000 0
230 var_10 C7 N1 C4 C3 24.792 20.000 1
230 CONST_10 N1 C4 C5 C6 180.000 0.000 0
230 CONST_11 N1 C4 C3 C2 180.000 0.000 0
230 CONST_12 C4 C3 C2 C1 0.000 0.000 0
230 CONST_13 C3 C2 C1 N3 180.000 0.000 0
230 CONST_14 C2 C1 C6 C5 0.000 0.000 0
230 CONST_15 C1 C6 C5 F1 180.000 0.000 0
230 CONST_16 C2 C1 N3 C14 0.000 0.000 0
230 CONST_17 C1 N3 C15 C16 180.000 0.000 0
230 CONST_18 C1 N3 C14 C18 180.000 0.000 0
230 CONST_19 N3 C14 C18 C17 0.000 0.000 0
230 CONST_20 C14 C18 C17 C16 0.000 0.000 0
230 CONST_21 C18 C17 C16 C15 0.000 0.000 0
230 CONST_22 C17 C16 C15 O2 180.000 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
230 chir_01 C21 C7 C20 N4 negativ
230 chir_02 C19 C20 C22 O3 positiv
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
230 plan-1 N1 0.020
230 plan-1 C4 0.020
230 plan-1 C7 0.020
230 plan-1 HN1 0.020
230 plan-2 N3 0.020
230 plan-2 C15 0.020
230 plan-2 C1 0.020
230 plan-2 C14 0.020
230 plan-2 C17 0.020
230 plan-2 C16 0.020
230 plan-2 C18 0.020
230 plan-2 O2 0.020
230 plan-2 H17 0.020
230 plan-2 H14 0.020
230 plan-2 H16 0.020
230 plan-2 H18 0.020
230 plan-3 C4 0.020
230 plan-3 N1 0.020
230 plan-3 C5 0.020
230 plan-3 C3 0.020
230 plan-3 C6 0.020
230 plan-3 C1 0.020
230 plan-3 C2 0.020
230 plan-3 F1 0.020
230 plan-3 H6 0.020
230 plan-3 N3 0.020
230 plan-3 H2 0.020
230 plan-3 H3 0.020
230 plan-3 HN1 0.020
230 plan-4 C7 0.020
230 plan-4 N1 0.020
230 plan-4 C21 0.020
230 plan-4 O1 0.020
230 plan-4 HN1 0.020
230 plan-5 C8 0.020
230 plan-5 C13 0.020
230 plan-5 C9 0.020
230 plan-5 CL1 0.020
230 plan-5 C10 0.020
230 plan-5 C11 0.020
230 plan-5 C12 0.020
230 plan-5 H10 0.020
230 plan-5 H13 0.020
230 plan-5 H9 0.020
230 plan-5 N2 0.020
230 plan-5 H12 0.020
230 plan-5 HN2 0.020
230 plan-6 N2 0.020
230 plan-6 C11 0.020
230 plan-6 C23 0.020
230 plan-6 HN2 0.020
230 plan-7 N4 0.020
230 plan-7 C21 0.020
230 plan-7 C22 0.020
230 plan-7 C23 0.020
230 plan-8 C23 0.020
230 plan-8 N2 0.020
230 plan-8 N4 0.020
230 plan-8 O4 0.020
230 plan-8 HN2 0.020
# ------------------------------------------------------
|
