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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
X2L X2L '(3Z)-5-AMINO-3-[(4-METHOXYPHENYL)MET' non-polymer 34 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X2L
#
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
X2L OAA O O 0.000 0.000 0.000 0.000
X2L CAR C CR5 0.000 -0.251 -0.654 0.997
X2L NAL N NR15 0.000 0.632 -1.042 1.930
X2L HAL H H 0.000 1.648 -0.818 1.906
X2L CAT C CR56 0.000 0.016 -1.783 2.936
X2L CAJ C CR16 0.000 0.523 -2.386 4.082
X2L HAJ H H 0.000 1.580 -2.312 4.309
X2L CAG C CR16 0.000 -0.315 -3.077 4.932
X2L HAG H H 0.000 0.088 -3.543 5.823
X2L CAN C CR6 0.000 -1.675 -3.180 4.655
X2L NAB N NH2 0.000 -2.515 -3.884 5.525
X2L HAB2 H H 0.000 -2.145 -4.326 6.365
X2L HAB1 H H 0.000 -3.512 -3.967 5.335
X2L CAK C CR16 0.000 -2.195 -2.585 3.517
X2L HAK H H 0.000 -3.252 -2.664 3.297
X2L CAU C CR56 0.000 -1.353 -1.888 2.658
X2L CAS C CR5 0.000 -1.579 -1.155 1.391
X2L CAF C C1 0.000 -2.760 -0.985 0.729
X2L HAF H H 0.000 -3.641 -1.512 1.056
X2L CAQ C CR6 0.000 -2.831 -0.087 -0.427
X2L CAH C CR16 0.000 -3.598 -0.440 -1.547
X2L HAH H H 0.000 -4.140 -1.377 -1.560
X2L CAI C CR16 0.000 -2.133 1.129 -0.417
X2L HAI H H 0.000 -1.540 1.406 0.445
X2L CAP C CR16 0.000 -2.202 1.965 -1.501
X2L HAP H H 0.000 -1.663 2.905 -1.494
X2L CAM C CR6 0.000 -2.965 1.610 -2.609
X2L CAO C CR16 0.000 -3.660 0.406 -2.625
X2L HAO H H 0.000 -4.252 0.135 -3.490
X2L OAB O O2 0.000 -3.031 2.442 -3.678
X2L CAA C CH3 0.000 -2.292 3.663 -3.597
X2L HAA3 H H 0.000 -2.638 4.232 -2.773
X2L HAA2 H H 0.000 -1.263 3.447 -3.468
X2L HAA1 H H 0.000 -2.426 4.219 -4.489
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
X2L OAA n/a CAR START
X2L CAR OAA CAS .
X2L NAL CAR CAT .
X2L HAL NAL . .
X2L CAT NAL CAU .
X2L CAJ CAT CAG .
X2L HAJ CAJ . .
X2L CAG CAJ CAN .
X2L HAG CAG . .
X2L CAN CAG CAK .
X2L NAB CAN HAB1 .
X2L HAB2 NAB . .
X2L HAB1 NAB . .
X2L CAK CAN HAK .
X2L HAK CAK . .
X2L CAU CAT . .
X2L CAS CAR CAF .
X2L CAF CAS CAQ .
X2L HAF CAF . .
X2L CAQ CAF CAI .
X2L CAH CAQ HAH .
X2L HAH CAH . .
X2L CAI CAQ CAP .
X2L HAI CAI . .
X2L CAP CAI CAM .
X2L HAP CAP . .
X2L CAM CAP OAB .
X2L CAO CAM HAO .
X2L HAO CAO . .
X2L OAB CAM CAA .
X2L CAA OAB HAA1 .
X2L HAA3 CAA . .
X2L HAA2 CAA . .
X2L HAA1 CAA . END
X2L CAH CAO . ADD
X2L CAS CAU . ADD
X2L CAU CAK . 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
X2L CAH CAO single 1.390 0.020
X2L CAH CAQ double 1.390 0.020
X2L CAO CAM double 1.390 0.020
X2L OAB CAM single 1.370 0.020
X2L CAM CAP single 1.390 0.020
X2L CAA OAB single 1.426 0.020
X2L CAP CAI double 1.390 0.020
X2L CAI CAQ single 1.390 0.020
X2L CAQ CAF single 1.480 0.020
X2L CAF CAS double 1.483 0.020
X2L CAS CAU single 1.490 0.020
X2L CAS CAR single 1.490 0.020
X2L CAU CAK single 1.390 0.020
X2L CAU CAT double 1.490 0.020
X2L CAK CAN double 1.390 0.020
X2L CAN CAG single 1.390 0.020
X2L NAB CAN single 1.355 0.020
X2L CAG CAJ double 1.390 0.020
X2L CAJ CAT single 1.390 0.020
X2L CAT NAL single 1.340 0.020
X2L NAL CAR single 1.340 0.020
X2L CAR OAA double 1.285 0.020
X2L HAH CAH single 1.083 0.020
X2L HAO CAO single 1.083 0.020
X2L HAP CAP single 1.083 0.020
X2L HAA1 CAA single 1.059 0.020
X2L HAA2 CAA single 1.059 0.020
X2L HAA3 CAA single 1.059 0.020
X2L HAI CAI single 1.083 0.020
X2L HAF CAF single 1.077 0.020
X2L HAK CAK single 1.083 0.020
X2L HAG CAG single 1.083 0.020
X2L HAB1 NAB single 1.010 0.020
X2L HAB2 NAB single 1.010 0.020
X2L HAJ CAJ single 1.083 0.020
X2L HAL NAL single 1.040 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
X2L OAA CAR NAL 108.000 3.000
X2L OAA CAR CAS 108.000 3.000
X2L NAL CAR CAS 108.000 3.000
X2L CAR NAL HAL 126.000 3.000
X2L CAR NAL CAT 108.000 3.000
X2L HAL NAL CAT 126.000 3.000
X2L NAL CAT CAJ 132.000 3.000
X2L NAL CAT CAU 108.000 3.000
X2L CAJ CAT CAU 120.000 3.000
X2L CAT CAJ HAJ 120.000 3.000
X2L CAT CAJ CAG 120.000 3.000
X2L HAJ CAJ CAG 120.000 3.000
X2L CAJ CAG HAG 120.000 3.000
X2L CAJ CAG CAN 120.000 3.000
X2L HAG CAG CAN 120.000 3.000
X2L CAG CAN NAB 120.000 3.000
X2L CAG CAN CAK 120.000 3.000
X2L NAB CAN CAK 120.000 3.000
X2L CAN NAB HAB2 120.000 3.000
X2L CAN NAB HAB1 120.000 3.000
X2L HAB2 NAB HAB1 120.000 3.000
X2L CAN CAK HAK 120.000 3.000
X2L CAN CAK CAU 120.000 3.000
X2L HAK CAK CAU 120.000 3.000
X2L CAT CAU CAS 108.000 3.000
X2L CAT CAU CAK 120.000 3.000
X2L CAS CAU CAK 126.000 3.000
X2L CAR CAS CAF 117.000 3.000
X2L CAR CAS CAU 108.000 3.000
X2L CAF CAS CAU 108.000 3.000
X2L CAS CAF HAF 120.000 3.000
X2L CAS CAF CAQ 120.000 3.000
X2L HAF CAF CAQ 120.000 3.000
X2L CAF CAQ CAH 120.000 3.000
X2L CAF CAQ CAI 120.000 3.000
X2L CAH CAQ CAI 120.000 3.000
X2L CAQ CAH HAH 120.000 3.000
X2L CAQ CAH CAO 120.000 3.000
X2L HAH CAH CAO 120.000 3.000
X2L CAQ CAI HAI 120.000 3.000
X2L CAQ CAI CAP 120.000 3.000
X2L HAI CAI CAP 120.000 3.000
X2L CAI CAP HAP 120.000 3.000
X2L CAI CAP CAM 120.000 3.000
X2L HAP CAP CAM 120.000 3.000
X2L CAP CAM CAO 120.000 3.000
X2L CAP CAM OAB 120.000 3.000
X2L CAO CAM OAB 120.000 3.000
X2L CAM CAO HAO 120.000 3.000
X2L CAM CAO CAH 120.000 3.000
X2L HAO CAO CAH 120.000 3.000
X2L CAM OAB CAA 120.000 3.000
X2L OAB CAA HAA3 109.470 3.000
X2L OAB CAA HAA2 109.470 3.000
X2L OAB CAA HAA1 109.470 3.000
X2L HAA3 CAA HAA2 109.470 3.000
X2L HAA3 CAA HAA1 109.470 3.000
X2L HAA2 CAA HAA1 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
X2L CONST_1 OAA CAR NAL CAT 180.000 0.000 0
X2L CONST_2 CAR NAL CAT CAU 0.000 0.000 0
X2L CONST_3 NAL CAT CAJ CAG 180.000 0.000 0
X2L CONST_4 CAT CAJ CAG CAN 0.000 0.000 0
X2L CONST_5 CAJ CAG CAN CAK 0.000 0.000 0
X2L CONST_6 CAG CAN NAB HAB1 179.971 0.000 0
X2L CONST_7 CAG CAN CAK CAU 0.000 0.000 0
X2L CONST_8 NAL CAT CAU CAS 0.000 0.000 0
X2L CONST_9 CAT CAU CAK CAN 0.000 0.000 0
X2L CONST_10 OAA CAR CAS CAF 0.000 0.000 0
X2L CONST_11 CAR CAS CAU CAT 0.000 0.000 0
X2L CONST_12 CAR CAS CAF CAQ -8.019 0.000 0
X2L var_1 CAS CAF CAQ CAI -39.505 20.000 1
X2L CONST_13 CAF CAQ CAH CAO 180.000 0.000 0
X2L CONST_14 CAQ CAH CAO CAM 0.000 0.000 0
X2L CONST_15 CAF CAQ CAI CAP 180.000 0.000 0
X2L CONST_16 CAQ CAI CAP CAM 0.000 0.000 0
X2L CONST_17 CAI CAP CAM OAB 180.000 0.000 0
X2L CONST_18 CAP CAM CAO CAH 0.000 0.000 0
X2L var_2 CAP CAM OAB CAA 0.050 20.000 1
X2L var_3 CAM OAB CAA HAA1 179.987 20.000 1
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
X2L plan-1 CAH 0.020
X2L plan-1 CAO 0.020
X2L plan-1 CAQ 0.020
X2L plan-1 HAH 0.020
X2L plan-1 CAM 0.020
X2L plan-1 CAP 0.020
X2L plan-1 CAI 0.020
X2L plan-1 HAO 0.020
X2L plan-1 OAB 0.020
X2L plan-1 HAP 0.020
X2L plan-1 HAI 0.020
X2L plan-1 CAF 0.020
X2L plan-1 HAF 0.020
X2L plan-2 CAF 0.020
X2L plan-2 CAQ 0.020
X2L plan-2 CAS 0.020
X2L plan-2 HAF 0.020
X2L plan-2 CAU 0.020
X2L plan-2 CAR 0.020
X2L plan-2 NAL 0.020
X2L plan-2 CAK 0.020
X2L plan-2 CAT 0.020
X2L plan-2 CAN 0.020
X2L plan-2 CAG 0.020
X2L plan-2 CAJ 0.020
X2L plan-2 HAK 0.020
X2L plan-2 NAB 0.020
X2L plan-2 HAG 0.020
X2L plan-2 HAJ 0.020
X2L plan-2 HAL 0.020
X2L plan-2 OAA 0.020
X2L plan-2 HAB2 0.020
X2L plan-2 HAB1 0.020
X2L plan-3 NAB 0.020
X2L plan-3 CAN 0.020
X2L plan-3 HAB1 0.020
X2L plan-3 HAB2 0.020
# ------------------------------------------------------
|
