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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
3LP 3LP '1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-' non-polymer 57 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3LP
#
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
3LP OAB O OH1 0.000 0.000 0.000 0.000
3LP HAB H H 0.000 0.821 -0.183 -0.477
3LP CAW C CH1 0.000 -0.735 -1.215 0.166
3LP HAW H H 0.000 -0.326 -1.774 1.019
3LP CAO C CH2 0.000 -2.196 -0.848 0.451
3LP HAO1 H H 0.000 -2.770 -1.774 0.524
3LP HAO2 H H 0.000 -2.567 -0.256 -0.388
3LP NAQ N NH1 0.000 -2.339 -0.088 1.684
3LP HAQ H H 0.000 -1.570 0.195 2.275
3LP CAX C CH1 0.000 -3.744 0.212 1.953
3LP HAX H H 0.000 -4.296 -0.735 2.032
3LP CAM C CH2 0.000 -4.333 1.027 0.797
3LP HAM1 H H 0.000 -4.290 0.422 -0.111
3LP HAM2 H H 0.000 -3.727 1.925 0.663
3LP CAI C CH2 0.000 -5.781 1.425 1.077
3LP HAI1 H H 0.000 -6.388 0.518 1.103
3LP HAI2 H H 0.000 -6.124 2.069 0.264
3LP CAF C CH2 0.000 -5.915 2.166 2.405
3LP HAF1 H H 0.000 -6.975 2.345 2.594
3LP HAF2 H H 0.000 -5.395 3.123 2.319
3LP CAJ C CH2 0.000 -5.320 1.364 3.559
3LP HAJ1 H H 0.000 -5.925 0.466 3.701
3LP HAJ2 H H 0.000 -5.364 1.977 4.462
3LP CAN C CH2 0.000 -3.872 0.965 3.282
3LP HAN2 H H 0.000 -3.526 0.327 4.098
3LP HAN1 H H 0.000 -3.264 1.872 3.248
3LP CAP C CH2 0.000 -0.577 -2.049 -1.112
3LP HAP1 H H 0.000 0.486 -2.256 -1.251
3LP HAP2 H H 0.000 -0.944 -1.454 -1.951
3LP NAY N NR5 0.000 -1.309 -3.297 -1.047
3LP CAT C CR5 0.000 -0.818 -4.476 -0.566
3LP CAL C CH2 0.000 0.563 -4.681 -0.056
3LP HAL1 H H 0.000 0.827 -3.860 0.613
3LP HAL2 H H 0.000 1.259 -4.702 -0.897
3LP CAH C CH2 0.000 0.642 -6.015 0.709
3LP HAH1 H H 0.000 0.199 -5.865 1.696
3LP HAH2 H H 0.000 1.695 -6.280 0.821
3LP CAG C CH2 0.000 -0.100 -7.150 -0.021
3LP HAG1 H H 0.000 0.013 -8.062 0.568
3LP HAG2 H H 0.000 0.369 -7.288 -0.997
3LP CAK C CH2 0.000 -1.598 -6.840 -0.209
3LP HAK1 H H 0.000 -2.107 -6.992 0.745
3LP HAK2 H H 0.000 -2.006 -7.528 -0.951
3LP CAS C CR5 0.000 -1.804 -5.435 -0.665
3LP CAU C CR56 0.000 -2.953 -4.807 -1.224
3LP CAV C CR56 0.000 -2.615 -3.470 -1.455
3LP CAE C CR16 0.000 -4.251 -5.245 -1.557
3LP HAE H H 0.000 -4.542 -6.274 -1.390
3LP CAR C CR6 0.000 -5.160 -4.334 -2.107
3LP CAA C CH3 0.000 -6.536 -4.791 -2.462
3LP HAA3 H H 0.000 -7.128 -3.952 -2.718
3LP HAA2 H H 0.000 -6.484 -5.454 -3.285
3LP HAA1 H H 0.000 -6.965 -5.288 -1.632
3LP CAC C CR16 0.000 -4.794 -3.007 -2.328
3LP HAC H H 0.000 -5.514 -2.321 -2.756
3LP CAD C CR16 0.000 -3.514 -2.549 -2.005
3LP HAD H H 0.000 -3.228 -1.519 -2.175
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
3LP OAB n/a CAW START
3LP HAB OAB . .
3LP CAW OAB CAP .
3LP HAW CAW . .
3LP CAO CAW NAQ .
3LP HAO1 CAO . .
3LP HAO2 CAO . .
3LP NAQ CAO CAX .
3LP HAQ NAQ . .
3LP CAX NAQ CAM .
3LP HAX CAX . .
3LP CAM CAX CAI .
3LP HAM1 CAM . .
3LP HAM2 CAM . .
3LP CAI CAM CAF .
3LP HAI1 CAI . .
3LP HAI2 CAI . .
3LP CAF CAI CAJ .
3LP HAF1 CAF . .
3LP HAF2 CAF . .
3LP CAJ CAF CAN .
3LP HAJ1 CAJ . .
3LP HAJ2 CAJ . .
3LP CAN CAJ HAN1 .
3LP HAN2 CAN . .
3LP HAN1 CAN . .
3LP CAP CAW NAY .
3LP HAP1 CAP . .
3LP HAP2 CAP . .
3LP NAY CAP CAT .
3LP CAT NAY CAL .
3LP CAL CAT CAH .
3LP HAL1 CAL . .
3LP HAL2 CAL . .
3LP CAH CAL CAG .
3LP HAH1 CAH . .
3LP HAH2 CAH . .
3LP CAG CAH CAK .
3LP HAG1 CAG . .
3LP HAG2 CAG . .
3LP CAK CAG CAS .
3LP HAK1 CAK . .
3LP HAK2 CAK . .
3LP CAS CAK CAU .
3LP CAU CAS CAE .
3LP CAV CAU . .
3LP CAE CAU CAR .
3LP HAE CAE . .
3LP CAR CAE CAC .
3LP CAA CAR HAA1 .
3LP HAA3 CAA . .
3LP HAA2 CAA . .
3LP HAA1 CAA . .
3LP CAC CAR CAD .
3LP HAC CAC . .
3LP CAD CAC HAD .
3LP HAD CAD . END
3LP CAX CAN . ADD
3LP NAY CAV . ADD
3LP CAV CAD . ADD
3LP CAS CAT . 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
3LP CAW OAB single 1.432 0.020
3LP HAB OAB single 0.967 0.020
3LP CAP CAW single 1.524 0.020
3LP CAO CAW single 1.524 0.020
3LP HAW CAW single 1.099 0.020
3LP NAQ CAO single 1.450 0.020
3LP HAO1 CAO single 1.092 0.020
3LP HAO2 CAO single 1.092 0.020
3LP CAX NAQ single 1.450 0.020
3LP HAQ NAQ single 1.010 0.020
3LP CAM CAX single 1.524 0.020
3LP CAX CAN single 1.524 0.020
3LP HAX CAX single 1.099 0.020
3LP CAN CAJ single 1.524 0.020
3LP HAN1 CAN single 1.092 0.020
3LP HAN2 CAN single 1.092 0.020
3LP CAJ CAF single 1.524 0.020
3LP HAJ1 CAJ single 1.092 0.020
3LP HAJ2 CAJ single 1.092 0.020
3LP CAF CAI single 1.524 0.020
3LP HAF1 CAF single 1.092 0.020
3LP HAF2 CAF single 1.092 0.020
3LP CAI CAM single 1.524 0.020
3LP HAI1 CAI single 1.092 0.020
3LP HAI2 CAI single 1.092 0.020
3LP HAM1 CAM single 1.092 0.020
3LP HAM2 CAM single 1.092 0.020
3LP NAY CAP single 1.462 0.020
3LP HAP1 CAP single 1.092 0.020
3LP HAP2 CAP single 1.092 0.020
3LP CAT NAY single 1.337 0.020
3LP NAY CAV single 1.337 0.020
3LP CAV CAD single 1.390 0.020
3LP CAV CAU double 1.490 0.020
3LP CAD CAC double 1.390 0.020
3LP HAD CAD single 1.083 0.020
3LP CAC CAR single 1.390 0.020
3LP HAC CAC single 1.083 0.020
3LP CAA CAR single 1.506 0.020
3LP CAR CAE double 1.390 0.020
3LP HAA1 CAA single 1.059 0.020
3LP HAA2 CAA single 1.059 0.020
3LP HAA3 CAA single 1.059 0.020
3LP CAE CAU single 1.390 0.020
3LP HAE CAE single 1.083 0.020
3LP CAU CAS single 1.490 0.020
3LP CAS CAK single 1.510 0.020
3LP CAS CAT double 1.490 0.020
3LP CAL CAT single 1.510 0.020
3LP CAK CAG single 1.524 0.020
3LP HAK1 CAK single 1.092 0.020
3LP HAK2 CAK single 1.092 0.020
3LP CAG CAH single 1.524 0.020
3LP HAG1 CAG single 1.092 0.020
3LP HAG2 CAG single 1.092 0.020
3LP CAH CAL single 1.524 0.020
3LP HAH1 CAH single 1.092 0.020
3LP HAH2 CAH single 1.092 0.020
3LP HAL1 CAL single 1.092 0.020
3LP HAL2 CAL single 1.092 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
3LP HAB OAB CAW 109.470 3.000
3LP OAB CAW HAW 109.470 3.000
3LP OAB CAW CAO 109.470 3.000
3LP OAB CAW CAP 109.470 3.000
3LP HAW CAW CAO 108.340 3.000
3LP HAW CAW CAP 108.340 3.000
3LP CAO CAW CAP 109.470 3.000
3LP CAW CAO HAO1 109.470 3.000
3LP CAW CAO HAO2 109.470 3.000
3LP CAW CAO NAQ 110.000 3.000
3LP HAO1 CAO HAO2 107.900 3.000
3LP HAO1 CAO NAQ 109.470 3.000
3LP HAO2 CAO NAQ 109.470 3.000
3LP CAO NAQ HAQ 118.500 3.000
3LP CAO NAQ CAX 120.000 3.000
3LP HAQ NAQ CAX 118.500 3.000
3LP NAQ CAX HAX 108.550 3.000
3LP NAQ CAX CAM 110.000 3.000
3LP NAQ CAX CAN 110.000 3.000
3LP HAX CAX CAM 108.340 3.000
3LP HAX CAX CAN 108.340 3.000
3LP CAM CAX CAN 109.470 3.000
3LP CAX CAM HAM1 109.470 3.000
3LP CAX CAM HAM2 109.470 3.000
3LP CAX CAM CAI 111.000 3.000
3LP HAM1 CAM HAM2 107.900 3.000
3LP HAM1 CAM CAI 109.470 3.000
3LP HAM2 CAM CAI 109.470 3.000
3LP CAM CAI HAI1 109.470 3.000
3LP CAM CAI HAI2 109.470 3.000
3LP CAM CAI CAF 111.000 3.000
3LP HAI1 CAI HAI2 107.900 3.000
3LP HAI1 CAI CAF 109.470 3.000
3LP HAI2 CAI CAF 109.470 3.000
3LP CAI CAF HAF1 109.470 3.000
3LP CAI CAF HAF2 109.470 3.000
3LP CAI CAF CAJ 111.000 3.000
3LP HAF1 CAF HAF2 107.900 3.000
3LP HAF1 CAF CAJ 109.470 3.000
3LP HAF2 CAF CAJ 109.470 3.000
3LP CAF CAJ HAJ1 109.470 3.000
3LP CAF CAJ HAJ2 109.470 3.000
3LP CAF CAJ CAN 111.000 3.000
3LP HAJ1 CAJ HAJ2 107.900 3.000
3LP HAJ1 CAJ CAN 109.470 3.000
3LP HAJ2 CAJ CAN 109.470 3.000
3LP CAJ CAN HAN2 109.470 3.000
3LP CAJ CAN HAN1 109.470 3.000
3LP CAJ CAN CAX 111.000 3.000
3LP HAN2 CAN HAN1 107.900 3.000
3LP HAN2 CAN CAX 109.470 3.000
3LP HAN1 CAN CAX 109.470 3.000
3LP CAW CAP HAP1 109.470 3.000
3LP CAW CAP HAP2 109.470 3.000
3LP CAW CAP NAY 109.500 3.000
3LP HAP1 CAP HAP2 107.900 3.000
3LP HAP1 CAP NAY 109.500 3.000
3LP HAP2 CAP NAY 109.500 3.000
3LP CAP NAY CAT 126.000 3.000
3LP CAP NAY CAV 126.000 3.000
3LP CAT NAY CAV 108.000 3.000
3LP NAY CAT CAL 126.000 3.000
3LP NAY CAT CAS 108.000 3.000
3LP CAL CAT CAS 126.000 3.000
3LP CAT CAL HAL1 109.470 3.000
3LP CAT CAL HAL2 109.470 3.000
3LP CAT CAL CAH 109.470 3.000
3LP HAL1 CAL HAL2 107.900 3.000
3LP HAL1 CAL CAH 109.470 3.000
3LP HAL2 CAL CAH 109.470 3.000
3LP CAL CAH HAH1 109.470 3.000
3LP CAL CAH HAH2 109.470 3.000
3LP CAL CAH CAG 111.000 3.000
3LP HAH1 CAH HAH2 107.900 3.000
3LP HAH1 CAH CAG 109.470 3.000
3LP HAH2 CAH CAG 109.470 3.000
3LP CAH CAG HAG1 109.470 3.000
3LP CAH CAG HAG2 109.470 3.000
3LP CAH CAG CAK 111.000 3.000
3LP HAG1 CAG HAG2 107.900 3.000
3LP HAG1 CAG CAK 109.470 3.000
3LP HAG2 CAG CAK 109.470 3.000
3LP CAG CAK HAK1 109.470 3.000
3LP CAG CAK HAK2 109.470 3.000
3LP CAG CAK CAS 109.470 3.000
3LP HAK1 CAK HAK2 107.900 3.000
3LP HAK1 CAK CAS 109.470 3.000
3LP HAK2 CAK CAS 109.470 3.000
3LP CAK CAS CAU 126.000 3.000
3LP CAK CAS CAT 126.000 3.000
3LP CAU CAS CAT 108.000 3.000
3LP CAS CAU CAV 108.000 3.000
3LP CAS CAU CAE 126.000 3.000
3LP CAV CAU CAE 120.000 3.000
3LP CAU CAV NAY 108.000 3.000
3LP CAU CAV CAD 120.000 3.000
3LP NAY CAV CAD 132.000 3.000
3LP CAU CAE HAE 120.000 3.000
3LP CAU CAE CAR 120.000 3.000
3LP HAE CAE CAR 120.000 3.000
3LP CAE CAR CAA 120.000 3.000
3LP CAE CAR CAC 120.000 3.000
3LP CAA CAR CAC 120.000 3.000
3LP CAR CAA HAA3 109.470 3.000
3LP CAR CAA HAA2 109.470 3.000
3LP CAR CAA HAA1 109.470 3.000
3LP HAA3 CAA HAA2 109.470 3.000
3LP HAA3 CAA HAA1 109.470 3.000
3LP HAA2 CAA HAA1 109.470 3.000
3LP CAR CAC HAC 120.000 3.000
3LP CAR CAC CAD 120.000 3.000
3LP HAC CAC CAD 120.000 3.000
3LP CAC CAD HAD 120.000 3.000
3LP CAC CAD CAV 120.000 3.000
3LP HAD CAD CAV 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
3LP var_1 HAB OAB CAW CAP -38.080 20.000 1
3LP var_2 OAB CAW CAO NAQ -62.203 20.000 3
3LP var_3 CAW CAO NAQ CAX -178.228 20.000 3
3LP var_4 CAO NAQ CAX CAM -59.562 20.000 3
3LP var_5 NAQ CAX CAN CAJ 180.000 20.000 3
3LP var_6 NAQ CAX CAM CAI 180.000 20.000 3
3LP var_7 CAX CAM CAI CAF 60.000 20.000 3
3LP var_8 CAM CAI CAF CAJ -60.000 20.000 3
3LP var_9 CAI CAF CAJ CAN 60.000 20.000 3
3LP var_10 CAF CAJ CAN CAX -60.000 20.000 3
3LP var_11 OAB CAW CAP NAY -179.067 20.000 3
3LP var_12 CAW CAP NAY CAT -89.515 20.000 1
3LP CONST_1 CAP NAY CAV CAU 180.000 0.000 0
3LP CONST_2 CAP NAY CAT CAL 0.000 0.000 0
3LP var_13 NAY CAT CAL CAH 180.000 20.000 2
3LP var_14 CAT CAL CAH CAG 30.000 20.000 3
3LP var_15 CAL CAH CAG CAK -60.000 20.000 3
3LP var_16 CAH CAG CAK CAS 30.000 20.000 3
3LP var_17 CAG CAK CAS CAU 180.000 20.000 2
3LP CONST_3 CAK CAS CAT NAY 180.000 0.000 0
3LP CONST_4 CAK CAS CAU CAE 0.000 0.000 0
3LP CONST_5 CAS CAU CAV NAY 0.000 0.000 0
3LP CONST_6 CAU CAV CAD CAC 0.000 0.000 0
3LP CONST_7 CAS CAU CAE CAR 180.000 0.000 0
3LP CONST_8 CAU CAE CAR CAC 0.000 0.000 0
3LP var_18 CAE CAR CAA HAA1 51.238 20.000 1
3LP CONST_9 CAE CAR CAC CAD 0.000 0.000 0
3LP CONST_10 CAR CAC CAD CAV 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
3LP chir_01 CAW OAB CAO CAP negativ
3LP chir_02 CAX NAQ CAN CAM 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
3LP plan-1 NAQ 0.020
3LP plan-1 CAO 0.020
3LP plan-1 CAX 0.020
3LP plan-1 HAQ 0.020
3LP plan-2 NAY 0.020
3LP plan-2 CAP 0.020
3LP plan-2 CAV 0.020
3LP plan-2 CAT 0.020
3LP plan-2 CAS 0.020
3LP plan-2 CAD 0.020
3LP plan-2 CAU 0.020
3LP plan-2 CAC 0.020
3LP plan-2 CAR 0.020
3LP plan-2 CAE 0.020
3LP plan-2 HAD 0.020
3LP plan-2 HAC 0.020
3LP plan-2 CAA 0.020
3LP plan-2 HAE 0.020
3LP plan-2 CAK 0.020
3LP plan-2 CAL 0.020
# ------------------------------------------------------
|
