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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
7MP 7MP '7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(' non-polymer 51 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7MP
#
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
7MP FBG F F 0.000 0.000 0.000 0.000
7MP CBD C CT 0.000 -0.014 1.194 0.731
7MP FBE F F 0.000 1.132 1.937 0.431
7MP FBF F F 0.000 -0.038 0.903 2.098
7MP CBB C CR6 0.000 -1.240 1.991 0.364
7MP CBC C CR16 0.000 -2.495 1.460 0.576
7MP HBC H H 0.000 -2.601 0.473 1.008
7MP CBA C CR16 0.000 -1.104 3.256 -0.178
7MP HBA H H 0.000 -0.116 3.670 -0.338
7MP CAZ C CR16 0.000 -2.223 3.996 -0.516
7MP HAZ H H 0.000 -2.109 4.986 -0.941
7MP CAY C CR16 0.000 -3.484 3.474 -0.314
7MP HAY H H 0.000 -4.360 4.054 -0.579
7MP CAX C CR6 0.000 -3.629 2.198 0.232
7MP CAV C C 0.000 -4.977 1.633 0.452
7MP OAW O O 0.000 -5.101 0.522 0.928
7MP NAU N NH1 0.000 -6.071 2.351 0.123
7MP HNAU H H 0.000 -5.972 3.304 -0.194
7MP CAN C CR6 0.000 -7.341 1.774 0.222
7MP CAO C CR16 0.000 -8.418 2.534 0.662
7MP HAO H H 0.000 -8.273 3.574 0.928
7MP CAP C CR16 0.000 -9.673 1.966 0.759
7MP HAP H H 0.000 -10.510 2.560 1.103
7MP CAQ C CR6 0.000 -9.862 0.640 0.419
7MP CAR C CH3 0.000 -11.232 0.023 0.527
7MP HAR3 H H 0.000 -11.138 -1.010 0.742
7MP HAR2 H H 0.000 -11.772 0.498 1.305
7MP HAR1 H H 0.000 -11.749 0.148 -0.389
7MP CAM C CR16 0.000 -7.527 0.443 -0.120
7MP HAM H H 0.000 -6.691 -0.151 -0.468
7MP CAL C CR6 0.000 -8.788 -0.128 -0.015
7MP NAI N NR6 0.000 -8.981 -1.471 -0.359
7MP CAH C CR6 0.000 -9.310 -1.782 -1.622
7MP OAK O O 0.000 -9.426 -0.878 -2.433
7MP CAJ C CR16 0.000 -8.836 -2.419 0.589
7MP HAJ H H 0.000 -8.573 -2.155 1.606
7MP C5 C CR66 0.000 -9.032 -3.744 0.224
7MP C4 C CR66 0.000 -9.387 -4.043 -1.175
7MP NAG N NR6 1.000 -9.505 -3.031 -2.032
7MP CAT C CH3 0.000 -9.856 -3.294 -3.430
7MP HAT3 H H 0.000 -9.425 -2.550 -4.048
7MP HAT2 H H 0.000 -9.487 -4.245 -3.713
7MP HAT1 H H 0.000 -10.909 -3.277 -3.539
7MP C6 C CR16 0.000 -8.909 -4.821 1.121
7MP H6 H H 0.000 -8.650 -4.655 2.160
7MP N1 N NRD6 0.000 -9.118 -6.038 0.661
7MP C2 C CR6 0.000 -9.438 -6.272 -0.610
7MP N3 N NRD6 0.000 -9.573 -5.318 -1.517
7MP NAS N NH2 0.000 -9.639 -7.577 -1.002
7MP HAS2 H H 0.000 -9.884 -7.792 -1.962
7MP HAS1 H H 0.000 -9.544 -8.334 -0.334
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
7MP FBG n/a CBD START
7MP CBD FBG CBB .
7MP FBE CBD . .
7MP FBF CBD . .
7MP CBB CBD CBA .
7MP CBC CBB HBC .
7MP HBC CBC . .
7MP CBA CBB CAZ .
7MP HBA CBA . .
7MP CAZ CBA CAY .
7MP HAZ CAZ . .
7MP CAY CAZ CAX .
7MP HAY CAY . .
7MP CAX CAY CAV .
7MP CAV CAX NAU .
7MP OAW CAV . .
7MP NAU CAV CAN .
7MP HNAU NAU . .
7MP CAN NAU CAM .
7MP CAO CAN CAP .
7MP HAO CAO . .
7MP CAP CAO CAQ .
7MP HAP CAP . .
7MP CAQ CAP CAR .
7MP CAR CAQ HAR1 .
7MP HAR3 CAR . .
7MP HAR2 CAR . .
7MP HAR1 CAR . .
7MP CAM CAN CAL .
7MP HAM CAM . .
7MP CAL CAM NAI .
7MP NAI CAL CAJ .
7MP CAH NAI OAK .
7MP OAK CAH . .
7MP CAJ NAI C5 .
7MP HAJ CAJ . .
7MP C5 CAJ C6 .
7MP C4 C5 NAG .
7MP NAG C4 CAT .
7MP CAT NAG HAT1 .
7MP HAT3 CAT . .
7MP HAT2 CAT . .
7MP HAT1 CAT . .
7MP C6 C5 N1 .
7MP H6 C6 . .
7MP N1 C6 C2 .
7MP C2 N1 NAS .
7MP N3 C2 . .
7MP NAS C2 HAS1 .
7MP HAS2 NAS . .
7MP HAS1 NAS . END
7MP CAH NAG . ADD
7MP C4 N3 . ADD
7MP CAL CAQ . ADD
7MP CAX CBC . 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
7MP OAK CAH double 1.250 0.020
7MP CAH NAG single 1.410 0.020
7MP CAH NAI single 1.410 0.020
7MP CAT NAG single 1.465 0.020
7MP NAG C4 double 1.337 0.020
7MP HAT1 CAT single 1.059 0.020
7MP HAT2 CAT single 1.059 0.020
7MP HAT3 CAT single 1.059 0.020
7MP C4 N3 single 1.350 0.020
7MP C4 C5 single 1.490 0.020
7MP N3 C2 double 1.350 0.020
7MP NAS C2 single 1.355 0.020
7MP C2 N1 single 1.350 0.020
7MP HAS1 NAS single 1.010 0.020
7MP HAS2 NAS single 1.010 0.020
7MP N1 C6 double 1.337 0.020
7MP C6 C5 single 1.390 0.020
7MP H6 C6 single 1.083 0.020
7MP C5 CAJ double 1.390 0.020
7MP CAJ NAI single 1.337 0.020
7MP HAJ CAJ single 1.083 0.020
7MP NAI CAL single 1.410 0.020
7MP CAL CAQ single 1.487 0.020
7MP CAL CAM double 1.390 0.020
7MP CAR CAQ single 1.506 0.020
7MP CAQ CAP double 1.390 0.020
7MP HAR1 CAR single 1.059 0.020
7MP HAR2 CAR single 1.059 0.020
7MP HAR3 CAR single 1.059 0.020
7MP CAP CAO single 1.390 0.020
7MP HAP CAP single 1.083 0.020
7MP CAO CAN double 1.390 0.020
7MP HAO CAO single 1.083 0.020
7MP CAM CAN single 1.390 0.020
7MP HAM CAM single 1.083 0.020
7MP CAN NAU single 1.350 0.020
7MP NAU CAV single 1.330 0.020
7MP HNAU NAU single 1.010 0.020
7MP OAW CAV double 1.220 0.020
7MP CAV CAX single 1.500 0.020
7MP CAX CBC single 1.390 0.020
7MP CAX CAY double 1.390 0.020
7MP CBC CBB double 1.390 0.020
7MP HBC CBC single 1.083 0.020
7MP CAY CAZ single 1.390 0.020
7MP HAY CAY single 1.083 0.020
7MP CAZ CBA double 1.390 0.020
7MP HAZ CAZ single 1.083 0.020
7MP CBA CBB single 1.390 0.020
7MP HBA CBA single 1.083 0.020
7MP CBB CBD single 1.500 0.020
7MP FBE CBD single 1.320 0.020
7MP FBF CBD single 1.320 0.020
7MP CBD FBG single 1.320 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
7MP FBG CBD FBE 109.470 3.000
7MP FBG CBD FBF 109.470 3.000
7MP FBG CBD CBB 109.470 3.000
7MP FBE CBD FBF 109.470 3.000
7MP FBE CBD CBB 109.470 3.000
7MP FBF CBD CBB 109.470 3.000
7MP CBD CBB CBC 120.000 3.000
7MP CBD CBB CBA 120.000 3.000
7MP CBC CBB CBA 120.000 3.000
7MP CBB CBC HBC 120.000 3.000
7MP CBB CBC CAX 120.000 3.000
7MP HBC CBC CAX 120.000 3.000
7MP CBB CBA HBA 120.000 3.000
7MP CBB CBA CAZ 120.000 3.000
7MP HBA CBA CAZ 120.000 3.000
7MP CBA CAZ HAZ 120.000 3.000
7MP CBA CAZ CAY 120.000 3.000
7MP HAZ CAZ CAY 120.000 3.000
7MP CAZ CAY HAY 120.000 3.000
7MP CAZ CAY CAX 120.000 3.000
7MP HAY CAY CAX 120.000 3.000
7MP CAY CAX CAV 120.000 3.000
7MP CAY CAX CBC 120.000 3.000
7MP CAV CAX CBC 120.000 3.000
7MP CAX CAV OAW 120.500 3.000
7MP CAX CAV NAU 120.000 3.000
7MP OAW CAV NAU 123.000 3.000
7MP CAV NAU HNAU 120.000 3.000
7MP CAV NAU CAN 120.000 3.000
7MP HNAU NAU CAN 120.000 3.000
7MP NAU CAN CAO 120.000 3.000
7MP NAU CAN CAM 120.000 3.000
7MP CAO CAN CAM 120.000 3.000
7MP CAN CAO HAO 120.000 3.000
7MP CAN CAO CAP 120.000 3.000
7MP HAO CAO CAP 120.000 3.000
7MP CAO CAP HAP 120.000 3.000
7MP CAO CAP CAQ 120.000 3.000
7MP HAP CAP CAQ 120.000 3.000
7MP CAP CAQ CAR 120.000 3.000
7MP CAP CAQ CAL 120.000 3.000
7MP CAR CAQ CAL 120.000 3.000
7MP CAQ CAR HAR3 109.470 3.000
7MP CAQ CAR HAR2 109.470 3.000
7MP CAQ CAR HAR1 109.470 3.000
7MP HAR3 CAR HAR2 109.470 3.000
7MP HAR3 CAR HAR1 109.470 3.000
7MP HAR2 CAR HAR1 109.470 3.000
7MP CAN CAM HAM 120.000 3.000
7MP CAN CAM CAL 120.000 3.000
7MP HAM CAM CAL 120.000 3.000
7MP CAM CAL NAI 120.000 3.000
7MP CAM CAL CAQ 120.000 3.000
7MP NAI CAL CAQ 120.000 3.000
7MP CAL NAI CAH 120.000 3.000
7MP CAL NAI CAJ 120.000 3.000
7MP CAH NAI CAJ 120.000 3.000
7MP NAI CAH OAK 120.000 3.000
7MP NAI CAH NAG 120.000 3.000
7MP OAK CAH NAG 120.000 3.000
7MP NAI CAJ HAJ 120.000 3.000
7MP NAI CAJ C5 120.000 3.000
7MP HAJ CAJ C5 120.000 3.000
7MP CAJ C5 C4 120.000 3.000
7MP CAJ C5 C6 120.000 3.000
7MP C4 C5 C6 120.000 3.000
7MP C5 C4 NAG 120.000 3.000
7MP C5 C4 N3 120.000 3.000
7MP NAG C4 N3 120.000 3.000
7MP C4 NAG CAT 120.000 3.000
7MP C4 NAG CAH 120.000 3.000
7MP CAT NAG CAH 120.000 3.000
7MP NAG CAT HAT3 109.470 3.000
7MP NAG CAT HAT2 109.470 3.000
7MP NAG CAT HAT1 109.470 3.000
7MP HAT3 CAT HAT2 109.470 3.000
7MP HAT3 CAT HAT1 109.470 3.000
7MP HAT2 CAT HAT1 109.470 3.000
7MP C5 C6 H6 120.000 3.000
7MP C5 C6 N1 120.000 3.000
7MP H6 C6 N1 120.000 3.000
7MP C6 N1 C2 120.000 3.000
7MP N1 C2 N3 120.000 3.000
7MP N1 C2 NAS 120.000 3.000
7MP N3 C2 NAS 120.000 3.000
7MP C2 N3 C4 120.000 3.000
7MP C2 NAS HAS2 120.000 3.000
7MP C2 NAS HAS1 120.000 3.000
7MP HAS2 NAS HAS1 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
7MP var_1 FBG CBD CBB CBA -119.983 20.000 1
7MP CONST_1 CBD CBB CBC CAX 180.000 0.000 0
7MP CONST_2 CBD CBB CBA CAZ 180.000 0.000 0
7MP CONST_3 CBB CBA CAZ CAY 0.000 0.000 0
7MP CONST_4 CBA CAZ CAY CAX 0.000 0.000 0
7MP CONST_5 CAZ CAY CAX CAV 180.000 0.000 0
7MP CONST_6 CAY CAX CBC CBB 0.000 0.000 0
7MP var_2 CAY CAX CAV NAU 0.022 20.000 1
7MP CONST_7 CAX CAV NAU CAN 180.000 0.000 0
7MP var_3 CAV NAU CAN CAM -37.875 20.000 1
7MP CONST_8 NAU CAN CAO CAP 180.000 0.000 0
7MP CONST_9 CAN CAO CAP CAQ 0.000 0.000 0
7MP CONST_10 CAO CAP CAQ CAR 180.000 0.000 0
7MP var_4 CAP CAQ CAR HAR1 89.990 20.000 1
7MP CONST_11 NAU CAN CAM CAL 180.000 0.000 0
7MP CONST_12 CAN CAM CAL NAI 180.000 0.000 0
7MP CONST_13 CAM CAL CAQ CAP 0.000 0.000 0
7MP CONST_14 CAM CAL NAI CAJ 180.000 0.000 0
7MP CONST_15 CAL NAI CAH OAK 0.000 0.000 0
7MP CONST_16 NAI CAH NAG C4 0.000 0.000 0
7MP CONST_17 CAL NAI CAJ C5 180.000 0.000 0
7MP CONST_18 NAI CAJ C5 C6 180.000 0.000 0
7MP CONST_19 CAJ C5 C4 NAG 0.000 0.000 0
7MP CONST_20 C5 C4 N3 C2 0.000 0.000 0
7MP CONST_21 C5 C4 NAG CAT 180.000 0.000 0
7MP var_5 C4 NAG CAT HAT1 90.015 20.000 1
7MP CONST_22 CAJ C5 C6 N1 180.000 0.000 0
7MP CONST_23 C5 C6 N1 C2 0.000 0.000 0
7MP CONST_24 C6 N1 C2 NAS 180.000 0.000 0
7MP CONST_25 N1 C2 N3 C4 0.000 0.000 0
7MP CONST_26 N1 C2 NAS HAS1 0.010 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
7MP chir_01 CBD CBB FBE FBF 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
7MP plan-1 CAH 0.020
7MP plan-1 OAK 0.020
7MP plan-1 NAG 0.020
7MP plan-1 NAI 0.020
7MP plan-1 CAJ 0.020
7MP plan-1 CAT 0.020
7MP plan-1 C4 0.020
7MP plan-1 N3 0.020
7MP plan-1 C5 0.020
7MP plan-1 C2 0.020
7MP plan-1 N1 0.020
7MP plan-1 C6 0.020
7MP plan-1 NAS 0.020
7MP plan-1 H6 0.020
7MP plan-1 HAJ 0.020
7MP plan-1 CAL 0.020
7MP plan-1 HAS2 0.020
7MP plan-1 HAS1 0.020
7MP plan-2 NAS 0.020
7MP plan-2 C2 0.020
7MP plan-2 HAS1 0.020
7MP plan-2 HAS2 0.020
7MP plan-3 CAL 0.020
7MP plan-3 NAI 0.020
7MP plan-3 CAQ 0.020
7MP plan-3 CAM 0.020
7MP plan-3 CAP 0.020
7MP plan-3 CAO 0.020
7MP plan-3 CAN 0.020
7MP plan-3 CAR 0.020
7MP plan-3 HAP 0.020
7MP plan-3 HAO 0.020
7MP plan-3 HAM 0.020
7MP plan-3 NAU 0.020
7MP plan-3 HNAU 0.020
7MP plan-4 NAU 0.020
7MP plan-4 CAN 0.020
7MP plan-4 CAV 0.020
7MP plan-4 HNAU 0.020
7MP plan-5 CAV 0.020
7MP plan-5 NAU 0.020
7MP plan-5 OAW 0.020
7MP plan-5 CAX 0.020
7MP plan-5 HNAU 0.020
7MP plan-6 CAX 0.020
7MP plan-6 CAV 0.020
7MP plan-6 CBC 0.020
7MP plan-6 CAY 0.020
7MP plan-6 CAZ 0.020
7MP plan-6 CBA 0.020
7MP plan-6 CBB 0.020
7MP plan-6 HBC 0.020
7MP plan-6 HAY 0.020
7MP plan-6 HAZ 0.020
7MP plan-6 HBA 0.020
7MP plan-6 CBD 0.020
# ------------------------------------------------------
|
