34K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| O06 | N04 | doub | 1.22Å | 1.21Å | |
| N04 | O05 | doub | 1.22Å | 1.24Å | |
| N04 | C03 | sing | 1.48Å | 1.46Å | |
| C03 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| O26 | C24 | doub | 1.22Å | 1.26Å | |
| C09 | C24 | sing | 1.42Å | 1.55Å | |
| C09 | N10 | doub | 1.31Å | 1.32Å | |
| C24 | O25 | sing | 1.35Å | 1.26Å | |
| N11 | N10 | sing | 1.40Å | 1.38Å | |
| N11 | C12 | sing | 1.39Å | 1.40Å | |
| C12 | N13 | doub | 1.30Å | 1.35Å | Aromatic |
| C12 | S23 | sing | 1.76Å | 1.72Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| S23 | C22 | sing | 1.76Å | 1.73Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.42Å | |
| C14 | C22 | doub | 1.35Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | BR1 | sing | 1.89Å | 1.91Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| O25 | H1 | sing | 0.97Å | 0.95Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.6° | 120.0° |
| C02 | C01 | C28 | 120.2° | 120.0° |
| C02 | C01 | H011 | 119.9° | 120.0° |
| C01 | C02 | H021 | 119.7° | 120.0° |
| C02 | C03 | N04 | 119.3° | 120.0° |
| C02 | C03 | C07 | 118.9° | 120.0° |
| C03 | C02 | H021 | 119.7° | 120.0° |
| C01 | C28 | C27 | 119.6° | 120.0° |
| C01 | C28 | H281 | 120.2° | 120.0° |
| C28 | C01 | H011 | 119.9° | 120.0° |
| O06 | N04 | O05 | 118.2° | 120.0° |
| O06 | N04 | C03 | 120.0° | 120.0° |
| O05 | N04 | C03 | 121.8° | 120.0° |
| N04 | C03 | C07 | 121.8° | 120.0° |
| C03 | C07 | C27 | 120.2° | 120.0° |
| C03 | C07 | C08 | 121.6° | 120.0° |
| C28 | C27 | C07 | 120.4° | 120.0° |
| C27 | C28 | H281 | 120.2° | 120.0° |
| C28 | C27 | H271 | 119.8° | 120.0° |
| C27 | C07 | C08 | 118.1° | 120.0° |
| C07 | C27 | H271 | 119.8° | 120.0° |
| C07 | C08 | C09 | 111.2° | 109.5° |
| C07 | C08 | H081 | 109.0° | 109.5° |
| C07 | C08 | H082 | 109.0° | 109.5° |
| C08 | C09 | C24 | 118.4° | 120.0° |
| C08 | C09 | N10 | 122.8° | 120.1° |
| C09 | C08 | H081 | 109.0° | 109.5° |
| C09 | C08 | H082 | 109.0° | 109.4° |
| O26 | C24 | C09 | 119.1° | 120.0° |
| O26 | C24 | O25 | 120.7° | 120.0° |
| C24 | C09 | N10 | 118.8° | 119.9° |
| C09 | C24 | O25 | 120.2° | 120.0° |
| C09 | N10 | N11 | 121.7° | 119.9° |
| C24 | O25 | H1 | 109.5° | 114.0° |
| N10 | N11 | C12 | 115.9° | 120.0° |
| N10 | N11 | H111 | 122.1° | 120.0° |
| N11 | C12 | N13 | 128.0° | 125.3° |
| N11 | C12 | S23 | 122.9° | 125.3° |
| C12 | N11 | H111 | 122.1° | 120.0° |
| N13 | C12 | S23 | 109.1° | 109.4° |
| C12 | N13 | C14 | 114.6° | 117.0° |
| C12 | S23 | C22 | 94.0° | 90.0° |
| N13 | C14 | C15 | 121.9° | 122.3° |
| N13 | C14 | C22 | 116.2° | 115.4° |
| S23 | C22 | C14 | 106.1° | 108.2° |
| S23 | C22 | H221 | 126.9° | 125.9° |
| C20 | C21 | C15 | 120.8° | 119.9° |
| C21 | C20 | C18 | 119.3° | 120.1° |
| C21 | C20 | H201 | 120.4° | 119.9° |
| C20 | C21 | H211 | 119.6° | 120.1° |
| C21 | C15 | C14 | 119.3° | 120.2° |
| C21 | C15 | C16 | 119.9° | 119.7° |
| C15 | C21 | H211 | 119.6° | 120.0° |
| C15 | C14 | C22 | 121.7° | 122.3° |
| C14 | C15 | C16 | 120.7° | 120.1° |
| C14 | C22 | H221 | 127.0° | 125.9° |
| C20 | C18 | C17 | 120.3° | 120.3° |
| C20 | C18 | BR1 | 119.2° | 119.9° |
| C18 | C20 | H201 | 120.3° | 120.0° |
| C15 | C16 | C17 | 119.4° | 119.9° |
| C15 | C16 | H161 | 120.3° | 120.0° |
| C17 | C18 | BR1 | 120.5° | 119.9° |
| C18 | C17 | C16 | 120.3° | 120.1° |
| C18 | C17 | H171 | 119.8° | 119.9° |
| C16 | C17 | H171 | 119.9° | 120.0° |
| C17 | C16 | H161 | 120.3° | 120.1° |
| H081 | C08 | H082 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C02 | C01 | C28 | H011 | 180.0° | 180.0° |
| C01 | C02 | C03 | N04 | 179.9° | 180.0° |
| C01 | C02 | C03 | C07 | 0.3° | 0.0° |
| C02 | C01 | C28 | C27 | 0.2° | 0.0° |
| C02 | C01 | C28 | H281 | 179.8° | 179.7° |
| C03 | C02 | C01 | C28 | 0.3° | 0.0° |
| C02 | C03 | N04 | O06 | 50.1° | 174.6° |
| C02 | C03 | N04 | O05 | 130.0° | 5.4° |
| C02 | C03 | N04 | C07 | 179.8° | 180.0° |
| C02 | C03 | C07 | C27 | 0.4° | 0.0° |
| C02 | C03 | C07 | C08 | 179.6° | 180.0° |
| C03 | C02 | C01 | H011 | 179.7° | 180.0° |
| C01 | C28 | C27 | H281 | 180.0° | 179.7° |
| C01 | C28 | C27 | C07 | 0.2° | 0.0° |
| C28 | C01 | C02 | H021 | 179.7° | 179.9° |
| C01 | C28 | C27 | H271 | 179.8° | 179.7° |
| O06 | N04 | O05 | C03 | 179.8° | 180.0° |
| O06 | N04 | C03 | C07 | 130.1° | 5.4° |
| O05 | N04 | C03 | C07 | 49.8° | 174.7° |
| N04 | C03 | C07 | C27 | 179.8° | 180.0° |
| N04 | C03 | C07 | C08 | 0.6° | 0.0° |
| N04 | C03 | C02 | H021 | 0.2° | 0.0° |
| C03 | C07 | C27 | C28 | 0.3° | 0.0° |
| C03 | C07 | C27 | C08 | 179.3° | 180.0° |
| C03 | C07 | C08 | C09 | 100.8° | 176.1° |
| C07 | C03 | C02 | H021 | 179.7° | 179.9° |
| C03 | C07 | C08 | H081 | 138.9° | 56.1° |
| C03 | C07 | C08 | H082 | 19.5° | 63.9° |
| C03 | C07 | C27 | H271 | 179.7° | 179.7° |
| C28 | C27 | C07 | H271 | 180.0° | 179.7° |
| C28 | C27 | C07 | C08 | 179.6° | 180.0° |
| C27 | C28 | C01 | H011 | 179.8° | 180.0° |
| C27 | C07 | C08 | C09 | 78.5° | 3.8° |
| C07 | C27 | C28 | H281 | 179.8° | 179.7° |
| C27 | C07 | C08 | H081 | 41.8° | 123.8° |
| C27 | C07 | C08 | H082 | 161.2° | 116.1° |
| C07 | C08 | C09 | H081 | 120.3° | 120.1° |
| C07 | C08 | C09 | H082 | 120.2° | 120.0° |
| C07 | C08 | C09 | C24 | 78.5° | 91.0° |
| C07 | C08 | C09 | N10 | 102.1° | 89.0° |
| C07 | C08 | H081 | H082 | 119.2° | 120.0° |
| C08 | C07 | C27 | H271 | 0.5° | 0.3° |
| C08 | C09 | C24 | O26 | 7.3° | 5.1° |
| C08 | C09 | C24 | N10 | 179.4° | 180.0° |
| C08 | C09 | C24 | O25 | 172.3° | 174.9° |
| C08 | C09 | N10 | N11 | 0.8° | 5.8° |
| C09 | C08 | H081 | H082 | 119.2° | 119.9° |
| O26 | C24 | C09 | O25 | 179.6° | 180.0° |
| O26 | C24 | C09 | N10 | 172.2° | 174.9° |
| O26 | C24 | O25 | H1 | 0.0° | 0.0° |
| C24 | C09 | N10 | N11 | 179.8° | 174.2° |
| C24 | C09 | C08 | H081 | 161.2° | 29.1° |
| C24 | C09 | C08 | H082 | 41.7° | 149.0° |
| C09 | C24 | O25 | H1 | 179.6° | 180.0° |
| N10 | C09 | C24 | O25 | 8.2° | 5.1° |
| C09 | N10 | N11 | C12 | 171.3° | 174.5° |
| N10 | C09 | C08 | H081 | 18.2° | 151.0° |
| N10 | C09 | C08 | H082 | 137.7° | 31.0° |
| C09 | N10 | N11 | H111 | 8.8° | 5.5° |
| N10 | N11 | C12 | H111 | 180.0° | 180.0° |
| N10 | N11 | C12 | N13 | 175.1° | 180.0° |
| N10 | N11 | C12 | S23 | 5.3° | 0.1° |
| N11 | C12 | N13 | S23 | 179.7° | 179.9° |
| N11 | C12 | N13 | C14 | 178.6° | 180.0° |
| N11 | C12 | S23 | C22 | 179.6° | 179.9° |
| N13 | C12 | S23 | C22 | 0.1° | 0.2° |
| C12 | N13 | C14 | C15 | 177.0° | 179.9° |
| C12 | N13 | C14 | C22 | 1.9° | 0.1° |
| N13 | C12 | N11 | H111 | 4.9° | 0.0° |
| S23 | C12 | N13 | C14 | 1.1° | 0.1° |
| C12 | S23 | C22 | C14 | 0.9° | 0.3° |
| C12 | S23 | C22 | H221 | 179.1° | 180.0° |
| S23 | C12 | N11 | H111 | 174.7° | 179.9° |
| N13 | C14 | C22 | S23 | 1.7° | 0.3° |
| N13 | C14 | C15 | C21 | 7.7° | 179.7° |
| N13 | C14 | C15 | C22 | 174.9° | 180.0° |
| N13 | C14 | C15 | C16 | 175.7° | 0.0° |
| N13 | C14 | C22 | H221 | 178.3° | 180.0° |
| S23 | C22 | C14 | C15 | 176.8° | 179.7° |
| S23 | C22 | C14 | H221 | 180.0° | 179.8° |
| C20 | C21 | C15 | H211 | 180.0° | 180.0° |
| C20 | C21 | C15 | C14 | 178.0° | 179.7° |
| C21 | C20 | C18 | H201 | 180.0° | 179.9° |
| C20 | C21 | C15 | C16 | 1.4° | 0.0° |
| C21 | C20 | C18 | C17 | 0.4° | 0.1° |
| C21 | C20 | C18 | BR1 | 179.5° | 180.0° |
| C21 | C15 | C14 | C16 | 176.6° | 179.7° |
| C21 | C15 | C14 | C22 | 167.2° | 0.3° |
| C15 | C21 | C20 | C18 | 0.9° | 0.1° |
| C21 | C15 | C16 | C17 | 1.3° | 0.1° |
| C15 | C21 | C20 | H201 | 179.1° | 180.0° |
| C21 | C15 | C16 | H161 | 178.7° | 180.0° |
| C14 | C15 | C16 | C17 | 177.9° | 179.7° |
| C14 | C15 | C21 | H211 | 2.0° | 0.3° |
| C15 | C14 | C22 | H221 | 3.2° | 0.0° |
| C14 | C15 | C16 | H161 | 2.1° | 0.2° |
| C22 | C14 | C15 | C16 | 9.4° | 179.9° |
| C20 | C18 | C17 | BR1 | 179.9° | 179.9° |
| C20 | C18 | C17 | C16 | 0.3° | 0.0° |
| C20 | C18 | C17 | H171 | 179.7° | 179.9° |
| C18 | C20 | C21 | H211 | 179.1° | 180.0° |
| C15 | C16 | C17 | C18 | 0.8° | 0.1° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | H171 | 179.2° | 180.0° |
| C16 | C15 | C21 | H211 | 178.6° | 180.0° |
| C18 | C17 | C16 | H171 | 180.0° | 179.9° |
| C17 | C18 | C20 | H201 | 179.6° | 180.0° |
| C18 | C17 | C16 | H161 | 179.2° | 180.0° |
| BR1 | C18 | C17 | C16 | 179.6° | 179.9° |
| BR1 | C18 | C17 | H171 | 0.4° | 0.0° |
| BR1 | C18 | C20 | H201 | 0.4° | 0.1° |
| H171 | C17 | C16 | H161 | 0.8° | 0.1° |
| H201 | C20 | C21 | H211 | 0.9° | 0.0° |
| H281 | C28 | C01 | H011 | 0.2° | 0.3° |
| H281 | C28 | C27 | H271 | 0.2° | 0.0° |
| H011 | C01 | C02 | H021 | 0.3° | 0.0° |
