1JO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAH | doub | 1.38Å | 1.38Å | Aromatic |
| CAI | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CBB | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAL | doub | 1.38Å | 1.38Å | Aromatic |
| CBB | CAL | sing | 1.38Å | 1.37Å | Aromatic |
| CBB | CAR | sing | 1.51Å | 1.52Å | |
| CAR | CAN | sing | 1.53Å | 1.56Å | |
| CB | CG | sing | 1.53Å | 1.51Å | |
| CB | CA | sing | 1.53Å | 1.50Å | |
| CG | CD | sing | 1.51Å | 1.52Å | |
| N | CA | sing | 1.47Å | 1.45Å | |
| OAE | CBA | doub | 1.21Å | 1.23Å | |
| OXT | C | doub | 1.21Å | 1.25Å | |
| CBA | CBD | sing | 1.51Å | 1.50Å | |
| CBA | NAU | sing | 1.35Å | 1.44Å | |
| CA | C | sing | 1.51Å | 1.49Å | |
| OAF | CAX | doub | 1.21Å | 1.28Å | |
| CBD | CAT | sing | 1.53Å | 1.52Å | |
| CBD | NE2 | sing | 1.47Å | 1.42Å | |
| CAQ | NAU | sing | 1.46Å | 1.43Å | |
| CAQ | CAX | sing | 1.51Å | 1.52Å | |
| CAN | CAM | sing | 1.53Å | 1.50Å | |
| C | O | sing | 1.34Å | 1.24Å | |
| CD | NE2 | sing | 1.35Å | 1.46Å | |
| CD | OE1 | doub | 1.21Å | 1.23Å | |
| CAT | SAW | sing | 1.81Å | 1.83Å | |
| CAX | OAB | sing | 1.34Å | 1.29Å | |
| SAW | CAO | sing | 1.81Å | 1.75Å | |
| CAM | CAO | sing | 1.53Å | 1.50Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 1.01Å | 1.00Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CG | H8 | sing | 1.09Å | 1.10Å | |
| CG | H9 | sing | 1.09Å | 1.10Å | |
| NE2 | H10 | sing | 0.97Å | 1.00Å | |
| CBD | H11 | sing | 1.09Å | 1.10Å | |
| NAU | H12 | sing | 0.97Å | 1.00Å | |
| CAQ | H13 | sing | 1.09Å | 1.10Å | |
| CAQ | H14 | sing | 1.09Å | 1.10Å | |
| OAB | H15 | sing | 0.97Å | 0.95Å | |
| CAT | H16 | sing | 1.09Å | 1.10Å | |
| CAT | H17 | sing | 1.09Å | 1.10Å | |
| CAO | H18 | sing | 1.09Å | 1.10Å | |
| CAO | H19 | sing | 1.09Å | 1.10Å | |
| CAM | H20 | sing | 1.09Å | 1.10Å | |
| CAM | H21 | sing | 1.09Å | 1.10Å | |
| CAN | H22 | sing | 1.09Å | 1.10Å | |
| CAN | H23 | sing | 1.09Å | 1.10Å | |
| CAR | H24 | sing | 1.09Å | 1.10Å | |
| CAR | H25 | sing | 1.09Å | 1.10Å | |
| CAK | H26 | sing | 1.08Å | 1.08Å | |
| CAI | H27 | sing | 1.08Å | 1.08Å | |
| CAH | H28 | sing | 1.08Å | 1.08Å | |
| CAJ | H29 | sing | 1.08Å | 1.08Å | |
| CAL | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAI | CAK | 120.1° | 120.0° |
| CAI | CAH | CAJ | 119.8° | 120.0° |
| CAH | CAI | H27 | 119.9° | 120.0° |
| CAI | CAH | H28 | 120.1° | 120.0° |
| CAI | CAK | CBB | 119.9° | 120.0° |
| CAI | CAK | H26 | 120.0° | 120.1° |
| CAK | CAI | H27 | 119.9° | 119.9° |
| CAH | CAJ | CAL | 119.1° | 120.0° |
| CAJ | CAH | H28 | 120.1° | 120.0° |
| CAH | CAJ | H29 | 120.4° | 120.0° |
| CAK | CBB | CAL | 118.7° | 120.0° |
| CAK | CBB | CAR | 119.4° | 120.0° |
| CBB | CAK | H26 | 120.0° | 119.9° |
| CAJ | CAL | CBB | 121.1° | 119.9° |
| CAL | CAJ | H29 | 120.5° | 120.0° |
| CAJ | CAL | H30 | 119.5° | 120.0° |
| CAL | CBB | CAR | 118.8° | 120.0° |
| CBB | CAL | H30 | 119.5° | 120.0° |
| CBB | CAR | CAN | 117.9° | 109.5° |
| CBB | CAR | H24 | 107.3° | 109.5° |
| CBB | CAR | H25 | 107.3° | 109.5° |
| CAR | CAN | CAM | 117.1° | 109.5° |
| CAR | CAN | H22 | 107.6° | 109.5° |
| CAR | CAN | H23 | 107.5° | 109.5° |
| CAN | CAR | H24 | 107.4° | 109.5° |
| CAN | CAR | H25 | 107.3° | 109.5° |
| CG | CB | CA | 118.5° | 109.5° |
| CB | CG | CD | 117.9° | 109.5° |
| CG | CB | H6 | 107.2° | 109.5° |
| CG | CB | H7 | 107.2° | 109.5° |
| CB | CG | H8 | 107.3° | 109.4° |
| CB | CG | H9 | 107.3° | 109.4° |
| CB | CA | N | 109.7° | 109.5° |
| CB | CA | C | 109.7° | 109.5° |
| CB | CA | H2 | 108.9° | 109.5° |
| CA | CB | H6 | 107.2° | 109.5° |
| CA | CB | H7 | 107.2° | 109.5° |
| CG | CD | NE2 | 121.1° | 120.0° |
| CG | CD | OE1 | 119.4° | 120.0° |
| CD | CG | H8 | 107.3° | 109.5° |
| CD | CG | H9 | 107.3° | 109.5° |
| N | CA | C | 109.9° | 109.4° |
| N | CA | H2 | 109.6° | 109.5° |
| CA | N | H3 | 109.5° | 111.0° |
| CA | N | H4 | 109.4° | 111.0° |
| OAE | CBA | CBD | 120.8° | 120.0° |
| OAE | CBA | NAU | 121.0° | 120.0° |
| OXT | C | CA | 120.0° | 120.0° |
| OXT | C | O | 120.1° | 120.0° |
| CBD | CBA | NAU | 118.3° | 120.0° |
| CBA | CBD | CAT | 112.0° | 109.5° |
| CBA | CBD | NE2 | 109.7° | 109.5° |
| CBA | CBD | H11 | 108.6° | 109.5° |
| CBA | NAU | CAQ | 121.8° | 120.0° |
| CBA | NAU | H12 | 119.1° | 120.0° |
| CA | C | O | 119.9° | 120.0° |
| C | CA | H2 | 109.0° | 109.4° |
| OAF | CAX | CAQ | 119.5° | 120.1° |
| OAF | CAX | OAB | 120.2° | 120.0° |
| CAT | CBD | NE2 | 108.6° | 109.4° |
| CBD | CAT | SAW | 114.9° | 109.5° |
| CAT | CBD | H11 | 108.3° | 109.4° |
| CBD | CAT | H16 | 108.1° | 109.5° |
| CBD | CAT | H17 | 108.1° | 109.4° |
| CBD | NE2 | CD | 122.1° | 120.0° |
| CBD | NE2 | H10 | 118.9° | 120.0° |
| NE2 | CBD | H11 | 109.6° | 109.5° |
| NAU | CAQ | CAX | 114.9° | 109.5° |
| CAQ | NAU | H12 | 119.1° | 120.0° |
| NAU | CAQ | H13 | 108.1° | 109.5° |
| NAU | CAQ | H14 | 108.1° | 109.4° |
| CAQ | CAX | OAB | 120.3° | 120.0° |
| CAX | CAQ | H13 | 108.1° | 109.5° |
| CAX | CAQ | H14 | 108.1° | 109.5° |
| CAN | CAM | CAO | 116.6° | 109.5° |
| CAN | CAM | H20 | 107.7° | 109.5° |
| CAN | CAM | H21 | 107.6° | 109.5° |
| CAM | CAN | H22 | 107.5° | 109.5° |
| CAM | CAN | H23 | 107.6° | 109.4° |
| C | O | H1 | 109.5° | 117.0° |
| NE2 | CD | OE1 | 119.4° | 120.0° |
| CD | NE2 | H10 | 118.9° | 120.0° |
| CAT | SAW | CAO | 112.0° | 103.0° |
| SAW | CAT | H16 | 108.1° | 109.5° |
| SAW | CAT | H17 | 108.1° | 109.5° |
| CAX | OAB | H15 | 109.5° | 117.0° |
| SAW | CAO | CAM | 116.6° | 109.5° |
| SAW | CAO | H18 | 107.7° | 109.5° |
| SAW | CAO | H19 | 107.7° | 109.5° |
| CAM | CAO | H18 | 107.7° | 109.4° |
| CAM | CAO | H19 | 107.7° | 109.4° |
| CAO | CAM | H20 | 107.7° | 109.4° |
| CAO | CAM | H21 | 107.7° | 109.5° |
| H3 | N | H4 | 109.5° | 111.0° |
| H6 | CB | H7 | 109.5° | 109.4° |
| H8 | CG | H9 | 109.5° | 109.5° |
| H13 | CAQ | H14 | 109.5° | 109.5° |
| H16 | CAT | H17 | 109.5° | 109.4° |
| H18 | CAO | H19 | 109.5° | 109.5° |
| H20 | CAM | H21 | 109.5° | 109.4° |
| H22 | CAN | H23 | 109.5° | 109.5° |
| H24 | CAR | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAI | CAK | H27 | 180.0° | 180.0° |
| CAI | CAH | CAJ | H28 | 180.0° | 180.0° |
| CAH | CAI | CAK | CBB | 1.9° | 0.0° |
| CAI | CAH | CAJ | CAL | 4.5° | 0.2° |
| CAH | CAI | CAK | H26 | 178.0° | 180.0° |
| CAI | CAH | CAJ | H29 | 175.5° | 180.0° |
| CAK | CAI | CAH | CAJ | 8.4° | 0.1° |
| CAI | CAK | CBB | H26 | 180.0° | 180.0° |
| CAI | CAK | CBB | CAL | 8.2° | 0.0° |
| CAI | CAK | CBB | CAR | 168.0° | 179.8° |
| CAK | CAI | CAH | H28 | 171.6° | 180.0° |
| CAH | CAJ | CAL | H29 | 180.0° | 179.8° |
| CAH | CAJ | CAL | CBB | 5.8° | 0.2° |
| CAJ | CAH | CAI | H27 | 171.7° | 179.9° |
| CAH | CAJ | CAL | H30 | 174.2° | 179.8° |
| CAK | CBB | CAL | CAJ | 12.2° | 0.1° |
| CAK | CBB | CAL | CAR | 159.9° | 179.8° |
| CAK | CBB | CAR | CAN | 124.3° | 89.8° |
| CAK | CBB | CAR | H24 | 3.0° | 150.2° |
| CAK | CBB | CAR | H25 | 114.5° | 30.3° |
| CBB | CAK | CAI | H27 | 178.1° | 180.0° |
| CAK | CBB | CAL | H30 | 167.9° | 179.7° |
| CAJ | CAL | CBB | H30 | 180.0° | 179.6° |
| CAJ | CAL | CBB | CAR | 172.1° | 179.7° |
| CAL | CAJ | CAH | H28 | 175.5° | 179.9° |
| CAL | CBB | CAR | CAN | 35.5° | 90.0° |
| CAL | CBB | CAR | H24 | 156.7° | 30.0° |
| CAL | CBB | CAR | H25 | 85.7° | 149.9° |
| CAL | CBB | CAK | H26 | 171.8° | 180.0° |
| CBB | CAL | CAJ | H29 | 174.1° | 180.0° |
| CBB | CAR | CAN | H24 | 121.2° | 120.0° |
| CBB | CAR | CAN | H25 | 121.2° | 120.1° |
| CBB | CAR | CAN | CAM | 125.5° | 180.0° |
| CBB | CAR | CAN | H22 | 4.4° | 60.0° |
| CBB | CAR | CAN | H23 | 113.4° | 60.0° |
| CBB | CAR | H24 | H25 | 116.2° | 120.0° |
| CAR | CBB | CAK | H26 | 12.0° | 0.2° |
| CAR | CBB | CAL | H30 | 8.0° | 0.1° |
| CAR | CAN | CAM | H22 | 121.1° | 120.0° |
| CAR | CAN | CAM | H23 | 121.1° | 120.0° |
| CAR | CAN | CAM | CAO | 67.3° | 180.0° |
| CAR | CAN | CAM | H20 | 53.7° | 60.0° |
| CAR | CAN | CAM | H21 | 171.7° | 60.0° |
| CAR | CAN | H22 | H23 | 116.6° | 120.0° |
| CAN | CAR | H24 | H25 | 116.2° | 120.0° |
| CG | CB | CA | H6 | 121.3° | 120.0° |
| CG | CB | CA | H7 | 121.3° | 120.1° |
| CB | CG | CD | H8 | 121.2° | 120.0° |
| CB | CG | CD | H9 | 121.2° | 120.0° |
| CG | CB | CA | N | 98.6° | 65.0° |
| CG | CB | CA | C | 140.5° | 175.0° |
| CB | CG | CD | NE2 | 109.4° | 180.0° |
| CB | CG | CD | OE1 | 70.7° | 0.0° |
| CG | CB | CA | H2 | 21.3° | 55.0° |
| CG | CB | H6 | H7 | 115.9° | 120.0° |
| CB | CG | H8 | H9 | 116.1° | 119.9° |
| CA | CB | CG | CD | 42.0° | 180.0° |
| CB | CA | N | C | 120.8° | 120.0° |
| CB | CA | N | H2 | 119.5° | 120.0° |
| CB | CA | C | OXT | 63.0° | 100.0° |
| CB | CA | C | H2 | 119.1° | 120.0° |
| CB | CA | C | O | 116.8° | 80.0° |
| CB | CA | N | H3 | 180.0° | 60.0° |
| CB | CA | N | H4 | 60.0° | 176.1° |
| CA | CB | H6 | H7 | 115.9° | 120.0° |
| CA | CB | CG | H8 | 163.2° | 60.0° |
| CA | CB | CG | H9 | 79.2° | 60.0° |
| CG | CD | NE2 | CBD | 16.7° | 180.0° |
| CG | CD | NE2 | OE1 | 179.9° | 180.0° |
| CD | CG | CB | H6 | 163.3° | 60.0° |
| CD | CG | CB | H7 | 79.3° | 60.0° |
| CD | CG | H8 | H9 | 116.2° | 120.0° |
| CG | CD | NE2 | H10 | 163.3° | 0.0° |
| N | CA | C | OXT | 57.8° | 20.0° |
| N | CA | C | H2 | 120.1° | 120.0° |
| N | CA | C | O | 122.4° | 160.0° |
| CA | N | H3 | H4 | 120.0° | 124.0° |
| N | CA | CB | H6 | 22.7° | 175.0° |
| N | CA | CB | H7 | 140.2° | 55.0° |
| OAE | CBA | CBD | NAU | 179.4° | 180.0° |
| OAE | CBA | CBD | CAT | 51.2° | 120.0° |
| OAE | CBA | CBD | NE2 | 171.8° | 0.0° |
| OAE | CBA | NAU | CAQ | 4.6° | 0.0° |
| OAE | CBA | CBD | H11 | 68.5° | 120.1° |
| OAE | CBA | NAU | H12 | 175.4° | 180.0° |
| OXT | C | CA | O | 179.8° | 180.0° |
| OXT | C | O | H1 | 0.0° | 0.0° |
| OXT | C | CA | H2 | 177.9° | 140.0° |
| CBA | CBD | CAT | NE2 | 121.2° | 120.0° |
| CBA | CBD | CAT | H11 | 119.8° | 120.0° |
| CBA | CBD | NE2 | H11 | 119.2° | 120.1° |
| CBD | CBA | NAU | CAQ | 174.7° | 180.0° |
| CBA | CBD | NE2 | CD | 86.2° | 85.0° |
| CBA | CBD | CAT | SAW | 159.4° | 180.0° |
| CBA | CBD | NE2 | H10 | 93.8° | 95.0° |
| CBD | CBA | NAU | H12 | 5.3° | 0.1° |
| CBA | CBD | CAT | H16 | 38.6° | 60.0° |
| CBA | CBD | CAT | H17 | 79.8° | 60.0° |
| NAU | CBA | CBD | CAT | 129.5° | 60.0° |
| NAU | CBA | CBD | NE2 | 8.9° | 180.0° |
| CBA | NAU | CAQ | H12 | 180.0° | 179.9° |
| CBA | NAU | CAQ | CAX | 61.4° | 180.0° |
| NAU | CBA | CBD | H11 | 110.9° | 59.9° |
| CBA | NAU | CAQ | H13 | 177.8° | 60.0° |
| CBA | NAU | CAQ | H14 | 59.4° | 60.0° |
| CA | C | O | H1 | 179.8° | 179.9° |
| C | CA | N | H3 | 59.2° | 60.1° |
| C | CA | N | H4 | 179.2° | 63.9° |
| C | CA | CB | H6 | 98.2° | 55.0° |
| C | CA | CB | H7 | 19.3° | 64.9° |
| OAF | CAX | CAQ | NAU | 131.4° | 0.1° |
| OAF | CAX | CAQ | OAB | 178.9° | 179.9° |
| OAF | CAX | CAQ | H13 | 107.8° | 120.0° |
| OAF | CAX | CAQ | H14 | 10.7° | 120.0° |
| OAF | CAX | OAB | H15 | 0.0° | 0.0° |
| CAT | CBD | NE2 | H11 | 118.2° | 119.9° |
| CAT | CBD | NE2 | CD | 151.1° | 155.0° |
| CBD | CAT | SAW | H16 | 120.8° | 120.0° |
| CBD | CAT | SAW | H17 | 120.8° | 120.0° |
| CBD | CAT | SAW | CAO | 168.9° | 180.0° |
| CAT | CBD | NE2 | H10 | 28.9° | 25.0° |
| CBD | CAT | H16 | H17 | 117.5° | 119.9° |
| CBD | NE2 | CD | H10 | 180.0° | 180.0° |
| CBD | NE2 | CD | OE1 | 163.2° | 0.0° |
| NE2 | CBD | CAT | SAW | 38.2° | 60.0° |
| NE2 | CBD | CAT | H16 | 82.6° | 60.0° |
| NE2 | CBD | CAT | H17 | 159.0° | 179.9° |
| NAU | CAQ | CAX | H13 | 120.8° | 120.0° |
| NAU | CAQ | CAX | H14 | 120.8° | 119.9° |
| NAU | CAQ | CAX | OAB | 47.4° | 180.0° |
| NAU | CAQ | H13 | H14 | 117.5° | 120.0° |
| CAX | CAQ | NAU | H12 | 118.6° | 0.1° |
| CAX | CAQ | H13 | H14 | 117.5° | 120.0° |
| CAQ | CAX | OAB | H15 | 178.9° | 180.0° |
| CAN | CAM | CAO | SAW | 31.5° | 180.0° |
| CAN | CAM | CAO | H20 | 121.0° | 120.0° |
| CAN | CAM | CAO | H21 | 121.0° | 120.1° |
| CAN | CAM | CAO | H18 | 152.6° | 60.0° |
| CAN | CAM | CAO | H19 | 89.5° | 60.0° |
| CAN | CAM | H20 | H21 | 116.7° | 120.0° |
| CAM | CAN | H22 | H23 | 116.5° | 120.0° |
| CAM | CAN | CAR | H24 | 113.3° | 60.0° |
| CAM | CAN | CAR | H25 | 4.3° | 60.0° |
| O | C | CA | H2 | 2.3° | 40.0° |
| NE2 | CD | CG | H8 | 11.7° | 60.0° |
| NE2 | CD | CG | H9 | 129.4° | 60.0° |
| CD | NE2 | CBD | H11 | 33.0° | 35.1° |
| OE1 | CD | CG | H8 | 168.2° | 120.0° |
| OE1 | CD | CG | H9 | 50.5° | 120.0° |
| OE1 | CD | NE2 | H10 | 16.8° | 180.0° |
| CAT | SAW | CAO | CAM | 133.5° | 180.0° |
| SAW | CAT | CBD | H11 | 80.8° | 60.0° |
| SAW | CAT | H16 | H17 | 117.5° | 120.1° |
| CAT | SAW | CAO | H18 | 105.5° | 60.0° |
| CAT | SAW | CAO | H19 | 12.5° | 60.0° |
| OAB | CAX | CAQ | H13 | 73.4° | 60.0° |
| OAB | CAX | CAQ | H14 | 168.2° | 60.1° |
| SAW | CAO | CAM | H18 | 121.0° | 120.0° |
| SAW | CAO | CAM | H19 | 121.0° | 120.0° |
| CAO | SAW | CAT | H16 | 70.3° | 60.0° |
| CAO | SAW | CAT | H17 | 48.1° | 60.0° |
| SAW | CAO | H18 | H19 | 116.8° | 120.0° |
| SAW | CAO | CAM | H20 | 152.6° | 60.0° |
| SAW | CAO | CAM | H21 | 89.5° | 59.9° |
| CAM | CAO | H18 | H19 | 116.8° | 120.0° |
| CAO | CAM | H20 | H21 | 116.8° | 120.0° |
| CAO | CAM | CAN | H22 | 171.6° | 60.0° |
| CAO | CAM | CAN | H23 | 53.8° | 60.0° |
| H2 | CA | N | H3 | 60.6° | 180.0° |
| H2 | CA | N | H4 | 59.5° | 56.0° |
| H2 | CA | CB | H6 | 142.6° | 65.0° |
| H2 | CA | CB | H7 | 99.9° | 175.1° |
| H6 | CB | CG | H8 | 75.5° | 180.0° |
| H6 | CB | CG | H9 | 42.1° | 60.0° |
| H7 | CB | CG | H8 | 41.9° | 60.1° |
| H7 | CB | CG | H9 | 159.5° | 180.0° |
| H10 | NE2 | CBD | H11 | 147.0° | 144.9° |
| H11 | CBD | CAT | H16 | 158.4° | 180.0° |
| H11 | CBD | CAT | H17 | 40.0° | 60.1° |
| H12 | NAU | CAQ | H13 | 2.2° | 120.0° |
| H12 | NAU | CAQ | H14 | 120.6° | 120.0° |
| H18 | CAO | CAM | H20 | 86.4° | NaN° |
| H18 | CAO | CAM | H21 | 31.6° | 60.0° |
| H19 | CAO | CAM | H20 | 31.6° | 60.0° |
| H19 | CAO | CAM | H21 | 149.5° | 180.0° |
| H20 | CAM | CAN | H22 | 67.4° | 180.0° |
| H20 | CAM | CAN | H23 | 174.9° | 60.0° |
| H21 | CAM | CAN | H22 | 50.6° | 60.0° |
| H21 | CAM | CAN | H23 | 67.2° | 179.9° |
| H22 | CAN | CAR | H24 | 125.6° | 180.0° |
| H22 | CAN | CAR | H25 | 116.8° | 60.0° |
| H23 | CAN | CAR | H24 | 7.8° | 60.0° |
| H23 | CAN | CAR | H25 | 125.4° | 179.9° |
| H26 | CAK | CAI | H27 | 1.9° | 0.0° |
| H27 | CAI | CAH | H28 | 8.3° | 0.0° |
| H28 | CAH | CAJ | H29 | 4.5° | 0.1° |
| H29 | CAJ | CAL | H30 | 5.8° | 0.4° |
