688
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.36Å | |
| N5 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.36Å | |
| O1 | C21 | sing | 1.36Å | 1.35Å | |
| O2 | C11 | sing | 1.36Å | 1.38Å | |
| C7 | O3 | doub | 1.21Å | 1.22Å | |
| C7 | O4 | sing | 1.35Å | 1.34Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | C17 | sing | 1.48Å | 1.42Å | |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | O11 | sing | 1.36Å | 1.37Å | |
| C17 | N11 | doub | 1.30Å | 1.31Å | |
| C17 | N12 | sing | 1.38Å | 1.33Å | |
| N11 | HN11 | sing | 0.97Å | 1.02Å | |
| N12 | H121 | sing | 0.97Å | 1.02Å | |
| N12 | H122 | sing | 0.97Å | 1.02Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C21 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| C25 | C27 | sing | 1.48Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | N21 | sing | 1.36Å | 1.33Å | Aromatic |
| C27 | N22 | doub | 1.31Å | 1.36Å | Aromatic |
| N21 | C29 | sing | 1.37Å | 1.41Å | Aromatic |
| N21 | HN21 | sing | 0.97Å | 1.02Å | |
| N22 | C28 | sing | 1.34Å | 1.42Å | Aromatic |
| C28 | C29 | doub | 1.35Å | 1.54Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.3° | 119.1° |
| C2 | C1 | H1 | 121.5° | 120.5° |
| C1 | C2 | C3 | 116.4° | 118.2° |
| C1 | C2 | C7 | 119.7° | 120.8° |
| C6 | C1 | H1 | 119.2° | 120.4° |
| C1 | C6 | N5 | 121.7° | 120.8° |
| C1 | C6 | O2 | 121.5° | 119.6° |
| C3 | C2 | C7 | 121.1° | 120.9° |
| C2 | C3 | C4 | 118.0° | 119.1° |
| C2 | C3 | H3 | 120.6° | 120.4° |
| C2 | C7 | O3 | 122.3° | 120.0° |
| C2 | C7 | O4 | 119.6° | 120.0° |
| C4 | C3 | H3 | 121.3° | 120.5° |
| C3 | C4 | N5 | 123.2° | 120.8° |
| C3 | C4 | O1 | 119.7° | 119.5° |
| N5 | C4 | O1 | 116.9° | 119.6° |
| C4 | N5 | C6 | 118.5° | 122.0° |
| C4 | O1 | C21 | 129.9° | 106.8° |
| N5 | C6 | O2 | 115.2° | 119.7° |
| C6 | O2 | C11 | 120.5° | 106.8° |
| O1 | C21 | C22 | 117.4° | 119.9° |
| O1 | C21 | C26 | 120.2° | 120.0° |
| O2 | C11 | C12 | 111.4° | 120.0° |
| O2 | C11 | C16 | 129.0° | 120.0° |
| O3 | C7 | O4 | 118.1° | 120.0° |
| C7 | O4 | HO4 | 119.6° | 120.0° |
| C12 | C11 | C16 | 119.6° | 120.0° |
| C11 | C12 | C13 | 121.6° | 119.8° |
| C11 | C12 | H12 | 119.8° | 120.1° |
| C11 | C16 | C15 | 120.1° | 120.1° |
| C11 | C16 | O11 | 122.9° | 119.9° |
| C13 | C12 | H12 | 118.6° | 120.1° |
| C12 | C13 | C14 | 119.2° | 119.9° |
| C12 | C13 | C17 | 119.8° | 120.0° |
| C14 | C13 | C17 | 121.0° | 120.1° |
| C13 | C14 | C15 | 119.5° | 120.1° |
| C13 | C14 | H14 | 120.6° | 120.0° |
| C13 | C17 | N11 | 126.0° | 120.0° |
| C13 | C17 | N12 | 121.7° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.1° |
| C14 | C15 | H15 | 119.8° | 119.9° |
| C16 | C15 | H15 | 120.2° | 120.0° |
| C15 | C16 | O11 | 117.0° | 119.9° |
| C16 | O11 | HO11 | 122.8° | 106.8° |
| N11 | C17 | N12 | 112.3° | 120.0° |
| C17 | N11 | HN11 | 59.7° | 119.9° |
| C17 | N12 | H121 | 121.7° | 120.0° |
| C17 | N12 | H122 | 107.8° | 120.0° |
| H121 | N12 | H122 | 107.9° | 120.0° |
| C22 | C21 | C26 | 122.4° | 120.1° |
| C21 | C22 | C23 | 119.4° | 120.2° |
| C21 | C22 | H22 | 120.1° | 119.9° |
| C21 | C26 | C25 | 117.6° | 119.8° |
| C21 | C26 | H26 | 121.1° | 120.1° |
| C23 | C22 | H22 | 120.4° | 119.9° |
| C22 | C23 | C24 | 118.0° | 120.2° |
| C22 | C23 | H23 | 121.3° | 119.8° |
| C24 | C23 | H23 | 120.7° | 119.9° |
| C23 | C24 | C25 | 122.9° | 119.9° |
| C23 | C24 | H24 | 118.6° | 120.0° |
| C25 | C24 | H24 | 118.5° | 120.0° |
| C24 | C25 | C26 | 119.5° | 119.8° |
| C24 | C25 | C27 | 125.4° | 120.0° |
| C26 | C25 | C27 | 115.1° | 120.2° |
| C25 | C26 | H26 | 121.3° | 120.1° |
| C25 | C27 | N21 | 128.1° | 125.9° |
| C25 | C27 | N22 | 121.0° | 125.8° |
| N21 | C27 | N22 | 108.5° | 108.3° |
| C27 | N21 | C29 | 112.3° | 107.0° |
| C27 | N21 | HN21 | 121.4° | 126.4° |
| C27 | N22 | C28 | 111.2° | 109.2° |
| C29 | N21 | HN21 | 126.3° | 126.5° |
| N21 | C29 | C28 | 101.8° | 107.0° |
| N21 | C29 | H29 | 126.0° | 126.5° |
| N22 | C28 | C29 | 103.3° | 108.4° |
| N22 | C28 | H28 | 125.3° | 125.8° |
| C29 | C28 | H28 | 131.4° | 125.8° |
| C28 | C29 | H29 | 132.2° | 126.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 161.2° | 180.0° |
| C1 | C2 | C3 | C4 | 14.2° | 0.1° |
| C1 | C2 | C3 | H3 | 165.9° | 180.0° |
| C2 | C1 | C6 | N5 | 16.6° | 0.3° |
| C2 | C1 | C6 | O2 | 179.0° | 180.0° |
| C1 | C2 | C7 | O3 | 165.1° | 0.0° |
| C1 | C2 | C7 | O4 | 14.2° | 179.9° |
| C6 | C1 | C2 | C3 | 17.5° | 0.0° |
| C6 | C1 | C2 | C7 | 179.0° | 180.0° |
| C1 | C6 | N5 | C4 | 11.4° | 0.6° |
| C1 | C6 | N5 | O2 | 165.3° | 179.7° |
| C1 | C6 | O2 | C11 | 153.1° | 96.0° |
| H1 | C1 | C2 | C3 | 162.5° | 180.0° |
| H1 | C1 | C2 | C7 | 1.0° | 0.0° |
| H1 | C1 | C6 | N5 | 163.5° | 179.7° |
| H1 | C1 | C6 | O2 | 1.0° | 0.0° |
| C2 | C3 | C4 | H3 | 179.9° | 179.9° |
| C2 | C3 | C4 | N5 | 10.0° | 0.4° |
| C2 | C3 | C4 | O1 | 165.0° | 180.0° |
| C3 | C2 | C7 | O3 | 4.6° | 180.0° |
| C3 | C2 | C7 | O4 | 174.7° | 0.1° |
| C7 | C2 | C3 | C4 | 175.3° | 179.9° |
| C7 | C2 | C3 | H3 | 4.7° | 0.1° |
| C2 | C7 | O3 | O4 | 179.3° | 179.9° |
| C2 | C7 | O4 | HO4 | 179.9° | 180.0° |
| C3 | C4 | N5 | O1 | 175.1° | 179.6° |
| C3 | C4 | N5 | C6 | 8.2° | 0.7° |
| C3 | C4 | O1 | C21 | 20.7° | 93.0° |
| H3 | C3 | C4 | N5 | 170.1° | 179.7° |
| H3 | C3 | C4 | O1 | 15.0° | 0.1° |
| C4 | N5 | C6 | O2 | 176.8° | 179.7° |
| N5 | C4 | O1 | C21 | 164.0° | 86.6° |
| O1 | C4 | N5 | C6 | 166.9° | 179.7° |
| C4 | O1 | C21 | C22 | 33.3° | 5.4° |
| C4 | O1 | C21 | C26 | 144.0° | 174.9° |
| N5 | C6 | O2 | C11 | 12.3° | 84.4° |
| C6 | O2 | C11 | C12 | 114.9° | 5.6° |
| C6 | O2 | C11 | C16 | 66.2° | 174.2° |
| O1 | C21 | C22 | C26 | 177.2° | 179.8° |
| O1 | C21 | C22 | C23 | 179.1° | 180.0° |
| O1 | C21 | C22 | H22 | 0.9° | 0.0° |
| O1 | C21 | C26 | C25 | 179.5° | 179.7° |
| O1 | C21 | C26 | H26 | 0.5° | 0.2° |
| O2 | C11 | C12 | C16 | 179.0° | 179.8° |
| O2 | C11 | C12 | C13 | 177.7° | 179.8° |
| O2 | C11 | C12 | H12 | 2.3° | 0.1° |
| O2 | C11 | C16 | C15 | 178.6° | 180.0° |
| O2 | C11 | C16 | O11 | 3.6° | 0.1° |
| O3 | C7 | O4 | HO4 | 0.8° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 1.1° | 0.4° |
| C11 | C12 | C13 | C17 | 179.7° | 179.8° |
| C12 | C11 | C16 | C15 | 0.2° | 0.3° |
| C12 | C11 | C16 | O11 | 177.5° | 179.8° |
| C16 | C11 | C12 | C13 | 1.3° | 0.5° |
| C16 | C11 | C12 | H12 | 178.7° | 179.9° |
| C11 | C16 | C15 | C14 | 0.9° | 0.0° |
| C11 | C16 | C15 | O11 | 177.9° | 179.9° |
| C11 | C16 | C15 | H15 | 179.1° | 180.0° |
| C11 | C16 | O11 | HO11 | 180.0° | 90.1° |
| C12 | C13 | C14 | C17 | 178.5° | 179.8° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C12 | C13 | C14 | H14 | 180.0° | 179.8° |
| C12 | C13 | C17 | N11 | 6.3° | 5.5° |
| C12 | C13 | C17 | N12 | 173.6° | 174.5° |
| H12 | C12 | C13 | C14 | 178.8° | 179.9° |
| H12 | C12 | C13 | C17 | 0.3° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.0° | 0.0° |
| C13 | C14 | C15 | H15 | 179.0° | 180.0° |
| C14 | C13 | C17 | N11 | 175.2° | 174.3° |
| C14 | C13 | C17 | N12 | 4.9° | 5.7° |
| C17 | C13 | C14 | C15 | 178.5° | 180.0° |
| C17 | C13 | C14 | H14 | 1.5° | 0.0° |
| C13 | C17 | N11 | N12 | 180.0° | 180.0° |
| C13 | C17 | N11 | HN11 | 32.9° | 5.4° |
| C13 | C17 | N12 | H121 | 180.0° | 174.9° |
| C13 | C17 | N12 | H122 | 54.7° | 5.4° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | O11 | 178.8° | 180.0° |
| H14 | C14 | C15 | C16 | 179.0° | 180.0° |
| H14 | C14 | C15 | H15 | 1.0° | 0.0° |
| C15 | C16 | O11 | HO11 | 2.2° | 90.0° |
| H15 | C15 | C16 | O11 | 1.2° | 0.0° |
| N11 | C17 | N12 | H121 | 0.0° | 5.1° |
| N11 | C17 | N12 | H122 | 125.3° | 174.6° |
| N12 | C17 | N11 | HN11 | 147.2° | 174.6° |
| C17 | N12 | H121 | H122 | 125.3° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 2.3° | 0.0° |
| C21 | C22 | C23 | H23 | 177.7° | 180.0° |
| C22 | C21 | C26 | C25 | 3.3° | 0.5° |
| C22 | C21 | C26 | H26 | 176.7° | 180.0° |
| C26 | C21 | C22 | C23 | 3.7° | 0.2° |
| C26 | C21 | C22 | H22 | 176.3° | 179.8° |
| C21 | C26 | C25 | C24 | 1.6° | 0.6° |
| C21 | C26 | C25 | H26 | 180.0° | 179.4° |
| C21 | C26 | C25 | C27 | 178.5° | 179.8° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.7° | 0.0° |
| C22 | C23 | C24 | H24 | 179.2° | 180.0° |
| H22 | C22 | C23 | C24 | 177.7° | 179.9° |
| H22 | C22 | C23 | H23 | 2.3° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.4° | 0.3° |
| C23 | C24 | C25 | C27 | 179.7° | 180.0° |
| H23 | C23 | C24 | C25 | 179.2° | 179.9° |
| H23 | C23 | C24 | H24 | 0.8° | 0.1° |
| C24 | C25 | C26 | C27 | 179.9° | 179.6° |
| C24 | C25 | C26 | H26 | 178.4° | 180.0° |
| C24 | C25 | C27 | N21 | 6.0° | 5.4° |
| C24 | C25 | C27 | N22 | 154.5° | 174.8° |
| H24 | C24 | C25 | C26 | 179.6° | 179.7° |
| H24 | C24 | C25 | C27 | 0.3° | 0.1° |
| C26 | C25 | C27 | N21 | 173.9° | 174.3° |
| C26 | C25 | C27 | N22 | 25.6° | 5.5° |
| C27 | C25 | C26 | H26 | 1.5° | 0.4° |
| C25 | C27 | N21 | N22 | 162.4° | 179.8° |
| C25 | C27 | N21 | C29 | 176.6° | 180.0° |
| C25 | C27 | N21 | HN21 | 3.4° | 0.1° |
| C25 | C27 | N22 | C28 | 167.9° | 179.8° |
| C27 | N21 | C29 | HN21 | 180.0° | 179.9° |
| N21 | C27 | N22 | C28 | 4.0° | 0.4° |
| C27 | N21 | C29 | C28 | 17.2° | 0.1° |
| C27 | N21 | C29 | H29 | 162.8° | 180.0° |
| N22 | C27 | N21 | C29 | 14.1° | 0.2° |
| N22 | C27 | N21 | HN21 | 165.8° | 179.7° |
| C27 | N22 | C28 | C29 | 6.4° | 0.5° |
| C27 | N22 | C28 | H28 | 173.7° | 179.8° |
| N21 | C29 | C28 | N22 | 13.5° | 0.3° |
| N21 | C29 | C28 | H29 | 180.0° | 179.9° |
| N21 | C29 | C28 | H28 | 166.5° | 180.0° |
| HN21 | N21 | C29 | C28 | 162.8° | 180.0° |
| HN21 | N21 | C29 | H29 | 17.2° | 0.1° |
| N22 | C28 | C29 | H28 | 180.0° | 179.7° |
| N22 | C28 | C29 | H29 | 166.5° | 179.8° |
| H28 | C28 | C29 | H29 | 13.5° | 0.1° |
