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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
23D 23D 'N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3' non-polymer 51 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_23D
#
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
23D CL1 CL CL 0.000 0.000 0.000 0.000
23D CAQ C CR6 0.000 0.551 0.334 1.607
23D CAP C CR16 0.000 1.838 0.817 1.837
23D HAP H H 0.000 2.511 0.983 1.005
23D CAO C CR16 0.000 2.260 1.084 3.135
23D HAO H H 0.000 3.261 1.453 3.318
23D CAN C CR16 0.000 1.384 0.873 4.198
23D HAN H H 0.000 1.705 1.096 5.208
23D CAM C CR6 0.000 0.090 0.375 3.977
23D CAS C CR16 0.000 -0.322 0.125 2.667
23D HAS H H 0.000 -1.327 -0.232 2.477
23D N6 N NH1 0.000 -0.733 0.190 5.029
23D HN6 H H 0.000 -0.540 0.730 5.860
23D C6 C CR6 0.000 -1.785 -0.645 5.079
23D C5 C CR56 0.000 -2.564 -0.621 6.229
23D C4 C CR56 0.000 -3.675 -1.458 6.331
23D N9 N NR5 0.000 -4.207 -1.222 7.530
23D CAZ C CH2 0.000 -5.405 -1.860 8.090
23D HAZ1 H H 0.000 -6.274 -1.521 7.521
23D HAZ2 H H 0.000 -5.509 -1.546 9.130
23D CBA C CH3 0.000 -5.313 -3.392 8.022
23D HBA3 H H 0.000 -6.148 -3.823 8.513
23D HBA2 H H 0.000 -5.303 -3.705 7.008
23D HBA1 H H 0.000 -4.422 -3.718 8.496
23D C8 C CR15 0.000 -3.492 -0.293 8.153
23D H8 H H 0.000 -3.695 0.100 9.141
23D N7 N NRD5 0.000 -2.481 0.080 7.360
23D N3 N NRD6 0.000 -3.990 -2.279 5.313
23D C2 C CR6 0.000 -3.230 -2.293 4.195
23D N1 N NRD6 0.000 -2.148 -1.488 4.079
23D N2 N NH1 0.000 -3.576 -3.133 3.214
23D HN2 H H 0.000 -4.268 -3.840 3.414
23D CAG C CH1 0.000 -3.004 -3.087 1.858
23D HAG H H 0.000 -2.170 -2.371 1.842
23D CAA C CH1 0.000 -2.478 -4.481 1.503
23D HAA H H 0.000 -3.220 -5.223 1.832
23D NAB N NH2 0.000 -1.223 -4.733 2.227
23D HAB2 H H 0.000 -0.385 -4.999 1.722
23D HAB1 H H 0.000 -1.186 -4.641 3.235
23D CAC C CH2 0.000 -2.261 -4.655 -0.014
23D HAC1 H H 0.000 -3.084 -5.261 -0.398
23D HAC2 H H 0.000 -1.320 -5.191 -0.153
23D CAD C CH2 0.000 -2.209 -3.318 -0.775
23D HAD1 H H 0.000 -2.106 -3.540 -1.839
23D HAD2 H H 0.000 -1.330 -2.769 -0.432
23D CAE C CH2 0.000 -3.471 -2.465 -0.547
23D HAE1 H H 0.000 -4.207 -2.758 -1.299
23D HAE2 H H 0.000 -3.194 -1.420 -0.697
23D CAF C CH2 0.000 -4.071 -2.641 0.852
23D HAF2 H H 0.000 -4.861 -3.392 0.800
23D HAF1 H H 0.000 -4.497 -1.687 1.170
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
23D CL1 n/a CAQ START
23D CAQ CL1 CAP .
23D CAP CAQ CAO .
23D HAP CAP . .
23D CAO CAP CAN .
23D HAO CAO . .
23D CAN CAO CAM .
23D HAN CAN . .
23D CAM CAN N6 .
23D CAS CAM HAS .
23D HAS CAS . .
23D N6 CAM C6 .
23D HN6 N6 . .
23D C6 N6 C5 .
23D C5 C6 C4 .
23D C4 C5 N3 .
23D N9 C4 C8 .
23D CAZ N9 CBA .
23D HAZ1 CAZ . .
23D HAZ2 CAZ . .
23D CBA CAZ HBA1 .
23D HBA3 CBA . .
23D HBA2 CBA . .
23D HBA1 CBA . .
23D C8 N9 N7 .
23D H8 C8 . .
23D N7 C8 . .
23D N3 C4 C2 .
23D C2 N3 N2 .
23D N1 C2 . .
23D N2 C2 CAG .
23D HN2 N2 . .
23D CAG N2 CAA .
23D HAG CAG . .
23D CAA CAG CAC .
23D HAA CAA . .
23D NAB CAA HAB1 .
23D HAB2 NAB . .
23D HAB1 NAB . .
23D CAC CAA CAD .
23D HAC1 CAC . .
23D HAC2 CAC . .
23D CAD CAC CAE .
23D HAD1 CAD . .
23D HAD2 CAD . .
23D CAE CAD CAF .
23D HAE1 CAE . .
23D HAE2 CAE . .
23D CAF CAE HAF1 .
23D HAF2 CAF . .
23D HAF1 CAF . END
23D CAS CAQ . ADD
23D C6 N1 . ADD
23D C5 N7 . ADD
23D CAG CAF . 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
23D CAS CAQ single 1.390 0.020
23D CAS CAM double 1.390 0.020
23D HAS CAS single 1.083 0.020
23D CAQ CL1 single 1.795 0.020
23D CAP CAQ double 1.390 0.020
23D CAO CAP single 1.390 0.020
23D HAP CAP single 1.083 0.020
23D CAN CAO double 1.390 0.020
23D HAO CAO single 1.083 0.020
23D CAM CAN single 1.390 0.020
23D HAN CAN single 1.083 0.020
23D N6 CAM single 1.350 0.020
23D C6 N6 single 1.350 0.020
23D HN6 N6 single 1.010 0.020
23D C6 N1 double 1.350 0.020
23D C5 C6 single 1.490 0.020
23D N1 C2 single 1.350 0.020
23D C5 N7 single 1.350 0.020
23D C4 C5 double 1.490 0.020
23D N7 C8 double 1.350 0.020
23D C8 N9 single 1.337 0.020
23D H8 C8 single 1.083 0.020
23D CAZ N9 single 1.462 0.020
23D N9 C4 single 1.337 0.020
23D CBA CAZ single 1.513 0.020
23D HAZ1 CAZ single 1.092 0.020
23D HAZ2 CAZ single 1.092 0.020
23D HBA1 CBA single 1.059 0.020
23D HBA2 CBA single 1.059 0.020
23D HBA3 CBA single 1.059 0.020
23D N3 C4 single 1.355 0.020
23D C2 N3 double 1.350 0.020
23D N2 C2 single 1.350 0.020
23D CAG N2 single 1.450 0.020
23D HN2 N2 single 1.010 0.020
23D CAG CAF single 1.524 0.020
23D CAA CAG single 1.524 0.020
23D HAG CAG single 1.099 0.020
23D CAF CAE single 1.524 0.020
23D HAF1 CAF single 1.092 0.020
23D HAF2 CAF single 1.092 0.020
23D CAE CAD single 1.524 0.020
23D HAE1 CAE single 1.092 0.020
23D HAE2 CAE single 1.092 0.020
23D CAD CAC single 1.524 0.020
23D HAD1 CAD single 1.092 0.020
23D HAD2 CAD single 1.092 0.020
23D CAC CAA single 1.524 0.020
23D HAC1 CAC single 1.092 0.020
23D HAC2 CAC single 1.092 0.020
23D NAB CAA single 1.450 0.020
23D HAA CAA single 1.099 0.020
23D HAB1 NAB single 1.010 0.020
23D HAB2 NAB single 1.010 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
23D CL1 CAQ CAP 120.000 3.000
23D CL1 CAQ CAS 120.000 3.000
23D CAP CAQ CAS 120.000 3.000
23D CAQ CAP HAP 120.000 3.000
23D CAQ CAP CAO 120.000 3.000
23D HAP CAP CAO 120.000 3.000
23D CAP CAO HAO 120.000 3.000
23D CAP CAO CAN 120.000 3.000
23D HAO CAO CAN 120.000 3.000
23D CAO CAN HAN 120.000 3.000
23D CAO CAN CAM 120.000 3.000
23D HAN CAN CAM 120.000 3.000
23D CAN CAM CAS 120.000 3.000
23D CAN CAM N6 120.000 3.000
23D CAS CAM N6 120.000 3.000
23D CAM CAS HAS 120.000 3.000
23D CAM CAS CAQ 120.000 3.000
23D HAS CAS CAQ 120.000 3.000
23D CAM N6 HN6 120.000 3.000
23D CAM N6 C6 120.000 3.000
23D HN6 N6 C6 120.000 3.000
23D N6 C6 C5 120.000 3.000
23D N6 C6 N1 120.000 3.000
23D C5 C6 N1 120.000 3.000
23D C6 C5 C4 120.000 3.000
23D C6 C5 N7 132.000 3.000
23D C4 C5 N7 108.000 3.000
23D C5 C4 N9 108.000 3.000
23D C5 C4 N3 120.000 3.000
23D N9 C4 N3 132.000 3.000
23D C4 N9 CAZ 126.000 3.000
23D C4 N9 C8 108.000 3.000
23D CAZ N9 C8 126.000 3.000
23D N9 CAZ HAZ1 109.500 3.000
23D N9 CAZ HAZ2 109.500 3.000
23D N9 CAZ CBA 109.500 3.000
23D HAZ1 CAZ HAZ2 107.900 3.000
23D HAZ1 CAZ CBA 109.470 3.000
23D HAZ2 CAZ CBA 109.470 3.000
23D CAZ CBA HBA3 109.470 3.000
23D CAZ CBA HBA2 109.470 3.000
23D CAZ CBA HBA1 109.470 3.000
23D HBA3 CBA HBA2 109.470 3.000
23D HBA3 CBA HBA1 109.470 3.000
23D HBA2 CBA HBA1 109.470 3.000
23D N9 C8 H8 126.000 3.000
23D N9 C8 N7 108.000 3.000
23D H8 C8 N7 126.000 3.000
23D C8 N7 C5 108.000 3.000
23D C4 N3 C2 120.000 3.000
23D N3 C2 N1 120.000 3.000
23D N3 C2 N2 120.000 3.000
23D N1 C2 N2 120.000 3.000
23D C2 N1 C6 120.000 3.000
23D C2 N2 HN2 120.000 3.000
23D C2 N2 CAG 120.000 3.000
23D HN2 N2 CAG 118.500 3.000
23D N2 CAG HAG 108.550 3.000
23D N2 CAG CAA 110.000 3.000
23D N2 CAG CAF 110.000 3.000
23D HAG CAG CAA 108.340 3.000
23D HAG CAG CAF 108.340 3.000
23D CAA CAG CAF 111.000 3.000
23D CAG CAA HAA 108.340 3.000
23D CAG CAA NAB 109.470 3.000
23D CAG CAA CAC 111.000 3.000
23D HAA CAA NAB 109.470 3.000
23D HAA CAA CAC 108.340 3.000
23D NAB CAA CAC 109.470 3.000
23D CAA NAB HAB2 120.000 3.000
23D CAA NAB HAB1 120.000 3.000
23D HAB2 NAB HAB1 120.000 3.000
23D CAA CAC HAC1 109.470 3.000
23D CAA CAC HAC2 109.470 3.000
23D CAA CAC CAD 111.000 3.000
23D HAC1 CAC HAC2 107.900 3.000
23D HAC1 CAC CAD 109.470 3.000
23D HAC2 CAC CAD 109.470 3.000
23D CAC CAD HAD1 109.470 3.000
23D CAC CAD HAD2 109.470 3.000
23D CAC CAD CAE 111.000 3.000
23D HAD1 CAD HAD2 107.900 3.000
23D HAD1 CAD CAE 109.470 3.000
23D HAD2 CAD CAE 109.470 3.000
23D CAD CAE HAE1 109.470 3.000
23D CAD CAE HAE2 109.470 3.000
23D CAD CAE CAF 111.000 3.000
23D HAE1 CAE HAE2 107.900 3.000
23D HAE1 CAE CAF 109.470 3.000
23D HAE2 CAE CAF 109.470 3.000
23D CAE CAF HAF2 109.470 3.000
23D CAE CAF HAF1 109.470 3.000
23D CAE CAF CAG 111.000 3.000
23D HAF2 CAF HAF1 107.900 3.000
23D HAF2 CAF CAG 109.470 3.000
23D HAF1 CAF CAG 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
23D CONST_1 CL1 CAQ CAP CAO 180.000 0.000 0
23D CONST_2 CAQ CAP CAO CAN 0.000 0.000 0
23D CONST_3 CAP CAO CAN CAM 0.000 0.000 0
23D CONST_4 CAO CAN CAM N6 180.000 0.000 0
23D CONST_5 CAN CAM CAS CAQ 0.000 0.000 0
23D CONST_6 CAM CAS CAQ CL1 180.000 0.000 0
23D var_1 CAN CAM N6 C6 -156.889 20.000 1
23D var_2 CAM N6 C6 C5 -175.633 20.000 1
23D CONST_7 N6 C6 N1 C2 180.000 0.000 0
23D CONST_8 N6 C6 C5 C4 180.000 0.000 0
23D CONST_9 C6 C5 N7 C8 180.000 0.000 0
23D CONST_10 C6 C5 C4 N3 0.000 0.000 0
23D CONST_11 C5 C4 N9 C8 0.000 0.000 0
23D var_3 C4 N9 CAZ CBA 52.418 20.000 1
23D var_4 N9 CAZ CBA HBA1 54.743 20.000 3
23D CONST_12 C4 N9 C8 N7 0.000 0.000 0
23D CONST_13 N9 C8 N7 C5 0.000 0.000 0
23D CONST_14 C5 C4 N3 C2 0.000 0.000 0
23D CONST_15 C4 N3 C2 N2 180.000 0.000 0
23D CONST_16 N3 C2 N1 C6 0.000 0.000 0
23D var_5 N3 C2 N2 CAG 168.326 20.000 1
23D var_6 C2 N2 CAG CAA 127.211 20.000 3
23D var_7 N2 CAG CAF CAE 180.000 20.000 3
23D var_8 N2 CAG CAA CAC 150.000 20.000 3
23D var_9 CAG CAA NAB HAB1 54.742 20.000 1
23D var_10 CAG CAA CAC CAD 30.000 20.000 3
23D var_11 CAA CAC CAD CAE -60.000 20.000 3
23D var_12 CAC CAD CAE CAF 30.000 20.000 3
23D var_13 CAD CAE CAF CAG 30.000 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
23D chir_01 CAG N2 CAF CAA positiv
23D chir_02 CAA CAG CAC NAB 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
23D plan-1 CAS 0.020
23D plan-1 CAQ 0.020
23D plan-1 CAM 0.020
23D plan-1 HAS 0.020
23D plan-1 CAP 0.020
23D plan-1 CAO 0.020
23D plan-1 CAN 0.020
23D plan-1 CL1 0.020
23D plan-1 HAP 0.020
23D plan-1 HAO 0.020
23D plan-1 HAN 0.020
23D plan-1 N6 0.020
23D plan-1 HN6 0.020
23D plan-2 N6 0.020
23D plan-2 CAM 0.020
23D plan-2 C6 0.020
23D plan-2 HN6 0.020
23D plan-3 C6 0.020
23D plan-3 N6 0.020
23D plan-3 N1 0.020
23D plan-3 C5 0.020
23D plan-3 N3 0.020
23D plan-3 C2 0.020
23D plan-3 N7 0.020
23D plan-3 C4 0.020
23D plan-3 C8 0.020
23D plan-3 N9 0.020
23D plan-3 H8 0.020
23D plan-3 CAZ 0.020
23D plan-3 N2 0.020
23D plan-3 HN6 0.020
23D plan-3 HN2 0.020
23D plan-4 N2 0.020
23D plan-4 C2 0.020
23D plan-4 CAG 0.020
23D plan-4 HN2 0.020
23D plan-5 NAB 0.020
23D plan-5 CAA 0.020
23D plan-5 HAB1 0.020
23D plan-5 HAB2 0.020
# ------------------------------------------------------
|
