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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
CHK CHK '6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL' non-polymer 55 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CHK
#
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
CHK OX1 O O 0.000 0.000 0.000 0.000
CHK CX1 C C 0.000 -0.001 -0.852 -0.860
CHK CX2 C CH2 0.000 0.794 -2.118 -0.667
CHK HX21 H H 0.000 1.442 -2.276 -1.532
CHK HX22 H H 0.000 0.111 -2.965 -0.567
CHK CX3 C CH1 0.000 1.647 -1.997 0.597
CHK H1 H H 0.000 0.993 -1.840 1.466
CHK CX8 C CH2 0.000 2.455 -3.282 0.793
CHK HX81 H H 0.000 3.104 -3.438 -0.071
CHK HX82 H H 0.000 1.772 -4.128 0.892
CHK CX7 C CH2 0.000 3.306 -3.161 2.058
CHK HX71 H H 0.000 3.881 -4.079 2.198
CHK HX72 H H 0.000 2.655 -3.006 2.921
CHK CX6 C CH2 0.000 4.261 -1.975 1.918
CHK HX61 H H 0.000 4.912 -2.133 1.055
CHK HX62 H H 0.000 4.870 -1.890 2.820
CHK CX5 C CH2 0.000 3.454 -0.690 1.722
CHK HX51 H H 0.000 4.136 0.156 1.623
CHK HX52 H H 0.000 2.804 -0.534 2.586
CHK CX4 C CH2 0.000 2.602 -0.811 0.457
CHK HX42 H H 0.000 3.253 -0.966 -0.405
CHK HX41 H H 0.000 2.027 0.106 0.318
CHK NX1 N N 0.000 -0.714 -0.669 -1.989
CHK CX9 C CH2 0.000 -0.644 -1.659 -3.067
CHK HX91 H H 0.000 -1.624 -1.750 -3.542
CHK HX92 H H 0.000 -0.351 -2.627 -2.654
CHK CXA C CH2 0.000 0.388 -1.211 -4.105
CHK HXA1 H H 0.000 0.138 -0.208 -4.456
CHK HXA2 H H 0.000 0.379 -1.904 -4.949
CHK OX2 O OH1 0.000 1.686 -1.199 -3.510
CHK HX2 H H 0.000 2.347 -0.991 -4.185
CHK CXB C CH2 0.000 -1.558 0.517 -2.138
CHK HXB1 H H 0.000 -1.618 0.789 -3.194
CHK HXB2 H H 0.000 -1.122 1.345 -1.575
CHK CXC C CH1 0.000 -2.959 0.217 -1.606
CHK HXC H H 0.000 -3.396 -0.616 -2.174
CHK OX3 O OH1 0.000 -2.878 -0.139 -0.226
CHK HX3 H H 0.000 -2.494 0.594 0.273
CHK CXD C CH1 0.000 -3.841 1.457 -1.762
CHK HXD H H 0.000 -3.405 2.290 -1.194
CHK OX4 O OH1 0.000 -3.922 1.813 -3.144
CHK HX4 H H 0.000 -4.306 1.079 -3.643
CHK CXE C CH1 0.000 -5.244 1.157 -1.231
CHK HXE H H 0.000 -5.680 0.323 -1.799
CHK OX5 O OH1 0.000 -5.163 0.800 0.150
CHK HX5 H H 0.000 -4.779 1.534 0.649
CHK CXF C CH1 0.000 -6.126 2.396 -1.388
CHK HXF H H 0.000 -5.689 3.229 -0.820
CHK OX6 O OH1 0.000 -6.206 2.753 -2.768
CHK HX6 H H 0.000 -6.590 2.020 -3.268
CHK CXG C CH2 0.000 -7.527 2.097 -0.856
CHK HXG1 H H 0.000 -7.464 1.823 0.199
CHK HXG2 H H 0.000 -7.960 1.268 -1.420
CHK OX7 O OH1 0.000 -8.351 3.255 -1.001
CHK HX7 H H 0.000 -9.237 3.063 -0.665
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
CHK OX1 n/a CX1 START
CHK CX1 OX1 NX1 .
CHK CX2 CX1 CX3 .
CHK HX21 CX2 . .
CHK HX22 CX2 . .
CHK CX3 CX2 CX8 .
CHK H1 CX3 . .
CHK CX8 CX3 CX7 .
CHK HX81 CX8 . .
CHK HX82 CX8 . .
CHK CX7 CX8 CX6 .
CHK HX71 CX7 . .
CHK HX72 CX7 . .
CHK CX6 CX7 CX5 .
CHK HX61 CX6 . .
CHK HX62 CX6 . .
CHK CX5 CX6 CX4 .
CHK HX51 CX5 . .
CHK HX52 CX5 . .
CHK CX4 CX5 HX41 .
CHK HX42 CX4 . .
CHK HX41 CX4 . .
CHK NX1 CX1 CXB .
CHK CX9 NX1 CXA .
CHK HX91 CX9 . .
CHK HX92 CX9 . .
CHK CXA CX9 OX2 .
CHK HXA1 CXA . .
CHK HXA2 CXA . .
CHK OX2 CXA HX2 .
CHK HX2 OX2 . .
CHK CXB NX1 CXC .
CHK HXB1 CXB . .
CHK HXB2 CXB . .
CHK CXC CXB CXD .
CHK HXC CXC . .
CHK OX3 CXC HX3 .
CHK HX3 OX3 . .
CHK CXD CXC CXE .
CHK HXD CXD . .
CHK OX4 CXD HX4 .
CHK HX4 OX4 . .
CHK CXE CXD CXF .
CHK HXE CXE . .
CHK OX5 CXE HX5 .
CHK HX5 OX5 . .
CHK CXF CXE CXG .
CHK HXF CXF . .
CHK OX6 CXF HX6 .
CHK HX6 OX6 . .
CHK CXG CXF OX7 .
CHK HXG1 CXG . .
CHK HXG2 CXG . .
CHK OX7 CXG HX7 .
CHK HX7 OX7 . END
CHK CX3 CX4 . 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
CHK CX1 OX1 double 1.220 0.020
CHK CX2 CX1 single 1.510 0.020
CHK NX1 CX1 single 1.330 0.020
CHK CX3 CX2 single 1.524 0.020
CHK HX21 CX2 single 1.092 0.020
CHK HX22 CX2 single 1.092 0.020
CHK CX3 CX4 single 1.524 0.020
CHK CX8 CX3 single 1.524 0.020
CHK H1 CX3 single 1.099 0.020
CHK CX4 CX5 single 1.524 0.020
CHK HX41 CX4 single 1.092 0.020
CHK HX42 CX4 single 1.092 0.020
CHK CX5 CX6 single 1.524 0.020
CHK HX51 CX5 single 1.092 0.020
CHK HX52 CX5 single 1.092 0.020
CHK CX6 CX7 single 1.524 0.020
CHK HX61 CX6 single 1.092 0.020
CHK HX62 CX6 single 1.092 0.020
CHK CX7 CX8 single 1.524 0.020
CHK HX71 CX7 single 1.092 0.020
CHK HX72 CX7 single 1.092 0.020
CHK HX81 CX8 single 1.092 0.020
CHK HX82 CX8 single 1.092 0.020
CHK CX9 NX1 single 1.455 0.020
CHK CXB NX1 single 1.455 0.020
CHK CXA CX9 single 1.524 0.020
CHK HX91 CX9 single 1.092 0.020
CHK HX92 CX9 single 1.092 0.020
CHK OX2 CXA single 1.432 0.020
CHK HXA1 CXA single 1.092 0.020
CHK HXA2 CXA single 1.092 0.020
CHK HX2 OX2 single 0.967 0.020
CHK CXC CXB single 1.524 0.020
CHK HXB1 CXB single 1.092 0.020
CHK HXB2 CXB single 1.092 0.020
CHK OX3 CXC single 1.432 0.020
CHK CXD CXC single 1.524 0.020
CHK HXC CXC single 1.099 0.020
CHK HX3 OX3 single 0.967 0.020
CHK OX4 CXD single 1.432 0.020
CHK CXE CXD single 1.524 0.020
CHK HXD CXD single 1.099 0.020
CHK HX4 OX4 single 0.967 0.020
CHK OX5 CXE single 1.432 0.020
CHK CXF CXE single 1.524 0.020
CHK HXE CXE single 1.099 0.020
CHK HX5 OX5 single 0.967 0.020
CHK OX6 CXF single 1.432 0.020
CHK CXG CXF single 1.524 0.020
CHK HXF CXF single 1.099 0.020
CHK HX6 OX6 single 0.967 0.020
CHK OX7 CXG single 1.432 0.020
CHK HXG1 CXG single 1.092 0.020
CHK HXG2 CXG single 1.092 0.020
CHK HX7 OX7 single 0.967 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
CHK OX1 CX1 CX2 120.500 3.000
CHK OX1 CX1 NX1 123.000 3.000
CHK CX2 CX1 NX1 116.500 3.000
CHK CX1 CX2 HX21 109.470 3.000
CHK CX1 CX2 HX22 109.470 3.000
CHK CX1 CX2 CX3 109.470 3.000
CHK HX21 CX2 HX22 107.900 3.000
CHK HX21 CX2 CX3 109.470 3.000
CHK HX22 CX2 CX3 109.470 3.000
CHK CX2 CX3 H1 108.340 3.000
CHK CX2 CX3 CX8 109.470 3.000
CHK CX2 CX3 CX4 109.470 3.000
CHK H1 CX3 CX8 108.340 3.000
CHK H1 CX3 CX4 108.340 3.000
CHK CX8 CX3 CX4 109.470 3.000
CHK CX3 CX8 HX81 109.470 3.000
CHK CX3 CX8 HX82 109.470 3.000
CHK CX3 CX8 CX7 111.000 3.000
CHK HX81 CX8 HX82 107.900 3.000
CHK HX81 CX8 CX7 109.470 3.000
CHK HX82 CX8 CX7 109.470 3.000
CHK CX8 CX7 HX71 109.470 3.000
CHK CX8 CX7 HX72 109.470 3.000
CHK CX8 CX7 CX6 111.000 3.000
CHK HX71 CX7 HX72 107.900 3.000
CHK HX71 CX7 CX6 109.470 3.000
CHK HX72 CX7 CX6 109.470 3.000
CHK CX7 CX6 HX61 109.470 3.000
CHK CX7 CX6 HX62 109.470 3.000
CHK CX7 CX6 CX5 111.000 3.000
CHK HX61 CX6 HX62 107.900 3.000
CHK HX61 CX6 CX5 109.470 3.000
CHK HX62 CX6 CX5 109.470 3.000
CHK CX6 CX5 HX51 109.470 3.000
CHK CX6 CX5 HX52 109.470 3.000
CHK CX6 CX5 CX4 111.000 3.000
CHK HX51 CX5 HX52 107.900 3.000
CHK HX51 CX5 CX4 109.470 3.000
CHK HX52 CX5 CX4 109.470 3.000
CHK CX5 CX4 HX42 109.470 3.000
CHK CX5 CX4 HX41 109.470 3.000
CHK CX5 CX4 CX3 111.000 3.000
CHK HX42 CX4 HX41 107.900 3.000
CHK HX42 CX4 CX3 109.470 3.000
CHK HX41 CX4 CX3 109.470 3.000
CHK CX1 NX1 CX9 127.000 3.000
CHK CX1 NX1 CXB 127.000 3.000
CHK CX9 NX1 CXB 120.000 3.000
CHK NX1 CX9 HX91 109.470 3.000
CHK NX1 CX9 HX92 109.470 3.000
CHK NX1 CX9 CXA 105.000 3.000
CHK HX91 CX9 HX92 107.900 3.000
CHK HX91 CX9 CXA 109.470 3.000
CHK HX92 CX9 CXA 109.470 3.000
CHK CX9 CXA HXA1 109.470 3.000
CHK CX9 CXA HXA2 109.470 3.000
CHK CX9 CXA OX2 109.470 3.000
CHK HXA1 CXA HXA2 107.900 3.000
CHK HXA1 CXA OX2 109.470 3.000
CHK HXA2 CXA OX2 109.470 3.000
CHK CXA OX2 HX2 109.470 3.000
CHK NX1 CXB HXB1 109.470 3.000
CHK NX1 CXB HXB2 109.470 3.000
CHK NX1 CXB CXC 105.000 3.000
CHK HXB1 CXB HXB2 107.900 3.000
CHK HXB1 CXB CXC 109.470 3.000
CHK HXB2 CXB CXC 109.470 3.000
CHK CXB CXC HXC 108.340 3.000
CHK CXB CXC OX3 109.470 3.000
CHK CXB CXC CXD 111.000 3.000
CHK HXC CXC OX3 109.470 3.000
CHK HXC CXC CXD 108.340 3.000
CHK OX3 CXC CXD 109.470 3.000
CHK CXC OX3 HX3 109.470 3.000
CHK CXC CXD HXD 108.340 3.000
CHK CXC CXD OX4 109.470 3.000
CHK CXC CXD CXE 111.000 3.000
CHK HXD CXD OX4 109.470 3.000
CHK HXD CXD CXE 108.340 3.000
CHK OX4 CXD CXE 109.470 3.000
CHK CXD OX4 HX4 109.470 3.000
CHK CXD CXE HXE 108.340 3.000
CHK CXD CXE OX5 109.470 3.000
CHK CXD CXE CXF 111.000 3.000
CHK HXE CXE OX5 109.470 3.000
CHK HXE CXE CXF 108.340 3.000
CHK OX5 CXE CXF 109.470 3.000
CHK CXE OX5 HX5 109.470 3.000
CHK CXE CXF HXF 108.340 3.000
CHK CXE CXF OX6 109.470 3.000
CHK CXE CXF CXG 111.000 3.000
CHK HXF CXF OX6 109.470 3.000
CHK HXF CXF CXG 108.340 3.000
CHK OX6 CXF CXG 109.470 3.000
CHK CXF OX6 HX6 109.470 3.000
CHK CXF CXG HXG1 109.470 3.000
CHK CXF CXG HXG2 109.470 3.000
CHK CXF CXG OX7 109.470 3.000
CHK HXG1 CXG HXG2 107.900 3.000
CHK HXG1 CXG OX7 109.470 3.000
CHK HXG2 CXG OX7 109.470 3.000
CHK CXG OX7 HX7 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
CHK var_1 OX1 CX1 CX2 CX3 -7.422 20.000 3
CHK var_2 CX1 CX2 CX3 CX8 -179.995 20.000 3
CHK var_3 CX2 CX3 CX4 CX5 180.000 20.000 3
CHK var_4 CX2 CX3 CX8 CX7 180.000 20.000 3
CHK var_5 CX3 CX8 CX7 CX6 -60.000 20.000 3
CHK var_6 CX8 CX7 CX6 CX5 60.000 20.000 3
CHK var_7 CX7 CX6 CX5 CX4 -60.000 20.000 3
CHK var_8 CX6 CX5 CX4 CX3 60.000 20.000 3
CHK CONST_1 OX1 CX1 NX1 CXB 0.000 0.000 0
CHK var_9 CX1 NX1 CX9 CXA -95.955 20.000 1
CHK var_10 NX1 CX9 CXA OX2 64.685 20.000 3
CHK var_11 CX9 CXA OX2 HX2 175.070 20.000 1
CHK var_12 CX1 NX1 CXB CXC -89.954 20.000 1
CHK var_13 NX1 CXB CXC CXD -179.996 20.000 3
CHK var_14 CXB CXC OX3 HX3 60.054 20.000 1
CHK var_15 CXB CXC CXD CXE 179.938 20.000 3
CHK var_16 CXC CXD OX4 HX4 60.029 20.000 1
CHK var_17 CXC CXD CXE CXF -179.965 20.000 3
CHK var_18 CXD CXE OX5 HX5 60.016 20.000 1
CHK var_19 CXD CXE CXF CXG -179.938 20.000 3
CHK var_20 CXE CXF OX6 HX6 60.036 20.000 1
CHK var_21 CXE CXF CXG OX7 179.949 20.000 3
CHK var_22 CXF CXG OX7 HX7 179.972 20.000 1
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
CHK chir_01 CX3 CX2 CX4 CX8 positiv
CHK chir_02 CXC CXB OX3 CXD negativ
CHK chir_03 CXD CXC OX4 CXE negativ
CHK chir_04 CXE CXD OX5 CXF negativ
CHK chir_05 CXF CXE OX6 CXG 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
CHK plan-1 CX1 0.020
CHK plan-1 OX1 0.020
CHK plan-1 CX2 0.020
CHK plan-1 NX1 0.020
CHK plan-2 NX1 0.020
CHK plan-2 CX1 0.020
CHK plan-2 CX9 0.020
CHK plan-2 CXB 0.020
# ------------------------------------------------------
|
