87T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.35Å | 1.34Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| O | C9 | sing | 1.36Å | 1.39Å | |
| O | C12 | sing | 1.36Å | 1.39Å | |
| C1 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.32Å | Aromatic |
| O1 | C18 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.48Å | 1.47Å | |
| N2 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C15 | sing | 1.40Å | 1.42Å | |
| N3 | C18 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.45Å | Aromatic |
| N4 | C19 | sing | 1.47Å | 1.43Å | |
| C6 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N4 | HN4 | sing | 1.01Å | 1.00Å | |
| N4 | HN4A | sing | 1.01Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 127.5° | 125.9° |
| C | N | N1 | 120.0° | 125.9° |
| N | C | H | 109.5° | 109.4° |
| N | C | HA | 109.5° | 109.4° |
| N | C | HB | 109.5° | 109.5° |
| C1 | N | N1 | 112.4° | 108.2° |
| N | C1 | C2 | 106.9° | 107.6° |
| N | C1 | H1 | 126.5° | 126.3° |
| N | N1 | C3 | 104.8° | 108.5° |
| C9 | O | C12 | 119.4° | 118.0° |
| O | C9 | C8 | 118.2° | 119.9° |
| O | C9 | C10 | 120.1° | 119.9° |
| O | C12 | C13 | 121.3° | 120.0° |
| O | C12 | C17 | 118.2° | 120.0° |
| C1 | C2 | C3 | 104.4° | 107.5° |
| C1 | C2 | C4 | 128.1° | 126.2° |
| C2 | C1 | H1 | 126.5° | 126.1° |
| N1 | C3 | C2 | 111.5° | 108.2° |
| N1 | C3 | H3 | 124.3° | 126.0° |
| O1 | C18 | N3 | 124.5° | 120.0° |
| O1 | C18 | C19 | 118.5° | 120.0° |
| C3 | C2 | C4 | 127.4° | 126.2° |
| C2 | C3 | H3 | 124.3° | 125.9° |
| C2 | C4 | C5 | 126.2° | 126.6° |
| C2 | C4 | C7 | 127.6° | 126.6° |
| C5 | N2 | C6 | 109.1° | 110.0° |
| N2 | C5 | C4 | 110.1° | 109.8° |
| C5 | N2 | HN2 | 125.5° | 125.0° |
| N2 | C5 | H5 | 125.0° | 125.1° |
| N2 | C6 | C7 | 107.9° | 107.3° |
| N2 | C6 | C11 | 130.4° | 133.1° |
| C6 | N2 | HN2 | 125.5° | 125.0° |
| C15 | N3 | C18 | 128.6° | 120.0° |
| N3 | C15 | C14 | 122.7° | 120.0° |
| N3 | C15 | C16 | 117.9° | 120.0° |
| C15 | N3 | HN3 | 115.7° | 120.0° |
| N3 | C18 | C19 | 117.0° | 120.0° |
| C18 | N3 | HN3 | 115.7° | 120.0° |
| C5 | C4 | C7 | 106.2° | 106.7° |
| C4 | C5 | H5 | 124.9° | 125.1° |
| C4 | C7 | C6 | 106.8° | 106.1° |
| C4 | C7 | C8 | 134.2° | 133.9° |
| N4 | C19 | C18 | 111.7° | 109.5° |
| C19 | N4 | HN4 | 109.5° | 111.0° |
| C19 | N4 | HN4A | 109.5° | 111.0° |
| N4 | C19 | H19 | 108.9° | 109.5° |
| N4 | C19 | H19A | 108.9° | 109.5° |
| C7 | C6 | C11 | 121.7° | 119.5° |
| C6 | C7 | C8 | 119.1° | 120.0° |
| C6 | C11 | C10 | 118.6° | 120.0° |
| C6 | C11 | H11 | 120.7° | 120.0° |
| C7 | C8 | C9 | 118.9° | 119.7° |
| C7 | C8 | H8 | 120.6° | 120.2° |
| C8 | C9 | C10 | 121.7° | 120.2° |
| C9 | C8 | H8 | 120.5° | 120.1° |
| C9 | C10 | C11 | 119.9° | 120.6° |
| C9 | C10 | H10 | 120.0° | 119.7° |
| C11 | C10 | H10 | 120.0° | 119.7° |
| C10 | C11 | H11 | 120.7° | 120.0° |
| C13 | C12 | C17 | 120.4° | 120.0° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C12 | C13 | H13 | 120.2° | 120.0° |
| C12 | C17 | C16 | 119.7° | 120.0° |
| C12 | C17 | H17 | 120.2° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C14 | C13 | H13 | 120.2° | 120.0° |
| C13 | C14 | H14 | 119.8° | 120.0° |
| C14 | C15 | C16 | 119.4° | 120.0° |
| C15 | C14 | H14 | 119.8° | 120.0° |
| C15 | C16 | C17 | 120.4° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C18 | C19 | H19 | 108.9° | 109.5° |
| C18 | C19 | H19A | 108.9° | 109.4° |
| H | C | HA | 109.5° | 109.5° |
| H | C | HB | 109.5° | 109.5° |
| HA | C | HB | 109.4° | 109.5° |
| HN4 | N4 | HN4A | 109.5° | 111.1° |
| H19 | C19 | H19A | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | N1 | 179.2° | 179.7° |
| C | N | C1 | C2 | 178.7° | 180.0° |
| C | N | N1 | C3 | 179.7° | 180.0° |
| N | C | H | HA | 120.0° | 119.9° |
| N | C | H | HB | 120.0° | 120.0° |
| N | C | HA | HB | 120.0° | 120.0° |
| C | N | C1 | H1 | 1.3° | 0.0° |
| N | C1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N | N1 | C3 | 0.5° | 0.3° |
| N | C1 | C2 | C3 | 1.1° | 0.2° |
| N | C1 | C2 | C4 | 176.9° | 180.0° |
| C1 | N | C | H | 179.1° | 90.0° |
| C1 | N | C | HA | 59.1° | 150.0° |
| C1 | N | C | HB | 60.9° | 30.0° |
| N1 | N | C1 | C2 | 0.4° | 0.3° |
| N | N1 | C3 | C2 | 1.2° | 0.2° |
| N1 | N | C | H | 0.0° | 90.3° |
| N1 | N | C | HA | 120.0° | 29.6° |
| N1 | N | C | HB | 120.0° | 149.6° |
| N1 | N | C1 | H1 | 179.5° | 179.7° |
| N | N1 | C3 | H3 | 178.7° | 179.9° |
| O | C9 | C8 | C7 | 179.9° | 180.0° |
| O | C9 | C8 | C10 | 179.3° | 180.0° |
| O | C9 | C10 | C11 | 177.9° | 180.0° |
| C9 | O | C12 | C13 | 30.2° | 5.9° |
| C9 | O | C12 | C17 | 152.1° | 174.4° |
| O | C9 | C8 | H8 | 0.1° | 0.0° |
| O | C9 | C10 | H10 | 2.1° | 0.0° |
| C12 | O | C9 | C8 | 106.7° | 66.7° |
| C12 | O | C9 | C10 | 74.0° | 113.3° |
| O | C12 | C13 | C17 | 177.7° | 179.7° |
| O | C12 | C13 | C14 | 179.4° | 180.0° |
| O | C12 | C17 | C16 | 179.0° | 179.7° |
| O | C12 | C13 | H13 | 0.6° | 0.0° |
| O | C12 | C17 | H17 | 1.0° | 0.0° |
| C1 | C2 | C3 | N1 | 1.5° | 0.0° |
| C1 | C2 | C3 | C4 | 175.8° | 179.8° |
| C1 | C2 | C4 | C5 | 119.4° | 50.0° |
| C1 | C2 | C4 | C7 | 63.7° | 130.1° |
| C1 | C2 | C3 | H3 | 178.5° | 179.8° |
| N1 | C3 | C2 | H3 | 180.0° | 179.7° |
| N1 | C3 | C2 | C4 | 177.3° | 179.8° |
| O1 | C18 | N3 | C15 | 7.4° | 4.0° |
| O1 | C18 | N3 | C19 | 179.7° | 180.0° |
| O1 | C18 | C19 | N4 | 35.8° | 0.0° |
| O1 | C18 | N3 | HN3 | 172.6° | 175.9° |
| O1 | C18 | C19 | H19 | 156.1° | 120.0° |
| O1 | C18 | C19 | H19A | 84.6° | 120.0° |
| C3 | C2 | C4 | C5 | 65.9° | 130.2° |
| C3 | C2 | C4 | C7 | 111.1° | 49.7° |
| C3 | C2 | C1 | H1 | 178.8° | 179.8° |
| C2 | C4 | C5 | N2 | 179.0° | 180.0° |
| C2 | C4 | C5 | C7 | 177.5° | 180.0° |
| C2 | C4 | C7 | C6 | 179.0° | 180.0° |
| C2 | C4 | C7 | C8 | 2.1° | 0.0° |
| C4 | C2 | C1 | H1 | 3.1° | 0.0° |
| C4 | C2 | C3 | H3 | 2.7° | 0.1° |
| C2 | C4 | C5 | H5 | 1.0° | 0.1° |
| C5 | N2 | C6 | HN2 | 180.0° | 179.8° |
| N2 | C5 | C4 | H5 | 180.0° | 179.9° |
| N2 | C5 | C4 | C7 | 1.5° | 0.0° |
| C5 | N2 | C6 | C7 | 0.2° | 0.0° |
| C5 | N2 | C6 | C11 | 179.5° | 180.0° |
| C6 | N2 | C5 | C4 | 0.8° | 0.0° |
| N2 | C6 | C7 | C4 | 1.1° | 0.0° |
| N2 | C6 | C7 | C11 | 179.3° | 180.0° |
| N2 | C6 | C7 | C8 | 179.8° | 180.0° |
| N2 | C6 | C11 | C10 | 177.6° | 180.0° |
| C6 | N2 | C5 | H5 | 179.2° | 180.0° |
| N2 | C6 | C11 | H11 | 2.4° | 0.0° |
| C15 | N3 | C18 | HN3 | 180.0° | 179.9° |
| N3 | C15 | C14 | C13 | 179.9° | 180.0° |
| N3 | C15 | C14 | C16 | 176.8° | 180.0° |
| N3 | C15 | C16 | C17 | 179.8° | 179.8° |
| C15 | N3 | C18 | C19 | 172.9° | 176.0° |
| N3 | C15 | C14 | H14 | 0.2° | 0.1° |
| N3 | C15 | C16 | H16 | 0.2° | 0.0° |
| N3 | C18 | C19 | N4 | 144.0° | 180.0° |
| C18 | N3 | C15 | C14 | 12.4° | 35.1° |
| C18 | N3 | C15 | C16 | 170.7° | 144.8° |
| N3 | C18 | C19 | H19 | 23.6° | 60.1° |
| N3 | C18 | C19 | H19A | 95.7° | 60.0° |
| C5 | C4 | C7 | C6 | 1.6° | 0.0° |
| C5 | C4 | C7 | C8 | 179.6° | 180.0° |
| C4 | C5 | N2 | HN2 | 179.2° | 179.8° |
| C4 | C7 | C6 | C8 | 179.1° | 180.0° |
| C4 | C7 | C6 | C11 | 179.6° | 180.0° |
| C4 | C7 | C8 | C9 | 179.7° | 180.0° |
| C7 | C4 | C5 | H5 | 178.5° | 180.0° |
| C4 | C7 | C8 | H8 | 0.4° | 0.0° |
| N4 | C19 | C18 | H19 | 120.3° | 120.0° |
| N4 | C19 | C18 | H19A | 120.4° | 120.0° |
| C19 | N4 | HN4 | HN4A | 120.0° | 123.9° |
| N4 | C19 | H19 | H19A | 119.0° | 120.0° |
| C6 | C7 | C8 | C9 | 0.9° | 0.0° |
| C7 | C6 | C11 | C10 | 1.5° | 0.1° |
| C7 | C6 | N2 | HN2 | 179.8° | 179.8° |
| C6 | C7 | C8 | H8 | 179.1° | 180.0° |
| C7 | C6 | C11 | H11 | 178.5° | 180.0° |
| C11 | C6 | C7 | C8 | 0.5° | 0.0° |
| C6 | C11 | C10 | C9 | 3.1° | 0.1° |
| C6 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | C6 | N2 | HN2 | 0.6° | 0.3° |
| C6 | C11 | C10 | H10 | 176.9° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.0° |
| C8 | C9 | C10 | C11 | 2.8° | 0.0° |
| C8 | C9 | C10 | H10 | 177.2° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 179.3° | 180.0° |
| C9 | C10 | C11 | H11 | 176.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 2.8° | 0.0° |
| C13 | C12 | C17 | C16 | 1.2° | 0.5° |
| C12 | C13 | C14 | H14 | 177.2° | 179.9° |
| C13 | C12 | C17 | H17 | 178.8° | 179.7° |
| C17 | C12 | C13 | C14 | 1.7° | 0.3° |
| C12 | C17 | C16 | C15 | 1.8° | 0.5° |
| C12 | C17 | C16 | H17 | 180.0° | 179.8° |
| C17 | C12 | C13 | H13 | 178.3° | 179.7° |
| C12 | C17 | C16 | H16 | 178.2° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 3.3° | 0.0° |
| C14 | C15 | C16 | C17 | 2.8° | 0.2° |
| C14 | C15 | N3 | HN3 | 167.6° | 144.8° |
| C15 | C14 | C13 | H13 | 177.2° | 180.0° |
| C14 | C15 | C16 | H16 | 177.2° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C16 | C15 | N3 | HN3 | 9.3° | 35.2° |
| C16 | C15 | C14 | H14 | 176.7° | 179.9° |
| C15 | C16 | C17 | H17 | 178.2° | 179.7° |
| C19 | C18 | N3 | HN3 | 7.2° | 4.1° |
| C18 | C19 | N4 | HN4 | 180.0° | 56.0° |
| C18 | C19 | N4 | HN4A | 60.0° | 180.0° |
| C18 | C19 | H19 | H19A | 119.0° | 120.0° |
| H | C | HA | HB | 120.0° | 120.1° |
| HN2 | N2 | C5 | H5 | 0.8° | 0.3° |
| HN4 | N4 | C19 | H19 | 59.7° | 176.0° |
| HN4 | N4 | C19 | H19A | 59.7° | 63.9° |
| HN4A | N4 | C19 | H19 | 60.4° | 60.0° |
| HN4A | N4 | C19 | H19A | 179.7° | 60.1° |
| H10 | C10 | C11 | H11 | 3.1° | 0.0° |
| H13 | C13 | C14 | H14 | 2.8° | 0.1° |
| H16 | C16 | C17 | H17 | 1.8° | 0.0° |
