I5B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N15 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C2 | sing | 1.48Å | 1.48Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| O10 | C1 | sing | 1.36Å | 1.40Å | |
| O10 | C11 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | N7 | sing | 1.37Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| N7 | N8 | sing | 1.28Å | 1.36Å | Aromatic |
| C5 | C9 | sing | 1.47Å | 1.50Å | Aromatic |
| N8 | C9 | doub | 1.32Å | 1.27Å | Aromatic |
| C9 | C18 | sing | 1.47Å | 1.48Å | |
| C25 | N20 | sing | 1.47Å | 1.47Å | |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| C18 | N20 | sing | 1.35Å | 1.37Å | |
| C18 | O19 | doub | 1.22Å | 1.22Å | |
| N20 | C21 | sing | 1.47Å | 1.47Å | |
| C24 | N23 | sing | 1.47Å | 1.48Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| N23 | C22 | sing | 1.47Å | 1.49Å | |
| N23 | C26 | sing | 1.47Å | 1.48Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| N7 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C14 | C13 | 120.7° | 120.9° |
| C14 | N15 | C16 | 121.7° | 122.0° |
| N15 | C14 | H6 | 119.6° | 119.5° |
| C14 | C13 | C12 | 118.7° | 119.0° |
| C14 | C13 | H5 | 120.6° | 120.5° |
| C13 | C14 | H6 | 119.7° | 119.6° |
| N15 | C16 | C17 | 120.0° | 120.9° |
| N15 | C16 | H7 | 120.0° | 119.6° |
| C13 | C12 | C17 | 119.4° | 118.2° |
| C13 | C12 | C2 | 122.0° | 120.9° |
| C12 | C13 | H5 | 120.7° | 120.5° |
| C16 | C17 | C12 | 119.6° | 119.0° |
| C17 | C16 | H7 | 120.0° | 119.6° |
| C16 | C17 | H8 | 120.2° | 120.4° |
| C17 | C12 | C2 | 118.5° | 120.9° |
| C12 | C17 | H8 | 120.2° | 120.5° |
| C12 | C2 | C3 | 117.1° | 119.8° |
| C12 | C2 | C1 | 121.0° | 119.8° |
| C3 | C2 | C1 | 121.9° | 120.4° |
| C2 | C3 | C4 | 117.0° | 119.7° |
| C2 | C3 | H1 | 121.5° | 120.1° |
| C2 | C1 | O10 | 120.2° | 119.9° |
| C2 | C1 | C6 | 120.1° | 120.2° |
| C1 | O10 | C11 | 120.2° | 117.0° |
| O10 | C1 | C6 | 119.7° | 119.9° |
| O10 | C11 | H2 | 109.5° | 109.4° |
| O10 | C11 | H3 | 109.4° | 109.5° |
| O10 | C11 | H4 | 109.4° | 109.4° |
| C3 | C4 | N7 | 128.2° | 134.4° |
| C3 | C4 | C5 | 121.3° | 119.6° |
| C4 | C3 | H1 | 121.5° | 120.1° |
| C1 | C6 | C5 | 117.4° | 119.6° |
| C1 | C6 | H20 | 121.3° | 120.2° |
| N7 | C4 | C5 | 110.4° | 106.0° |
| C4 | N7 | N8 | 107.7° | 111.2° |
| C4 | N7 | H21 | 126.1° | 124.4° |
| C4 | C5 | C6 | 122.4° | 120.4° |
| C4 | C5 | C9 | 102.2° | 104.4° |
| C6 | C5 | C9 | 135.4° | 135.2° |
| C5 | C6 | H20 | 121.3° | 120.2° |
| N7 | N8 | C9 | 112.0° | 112.0° |
| N8 | N7 | H21 | 126.1° | 124.4° |
| C5 | C9 | N8 | 107.5° | 106.4° |
| C5 | C9 | C18 | 125.2° | 126.8° |
| N8 | C9 | C18 | 127.2° | 126.8° |
| C9 | C18 | N20 | 125.7° | 120.0° |
| C9 | C18 | O19 | 113.6° | 120.0° |
| N20 | C25 | C24 | 108.6° | 108.5° |
| C25 | N20 | C18 | 122.5° | 120.9° |
| C25 | N20 | C21 | 119.1° | 118.2° |
| N20 | C25 | H15 | 109.7° | 109.7° |
| N20 | C25 | H16 | 109.7° | 109.6° |
| C25 | C24 | N23 | 109.5° | 109.3° |
| C25 | C24 | H13 | 109.5° | 109.5° |
| C25 | C24 | H14 | 109.5° | 109.5° |
| C24 | C25 | H15 | 109.7° | 109.6° |
| C24 | C25 | H16 | 109.7° | 109.6° |
| N20 | C18 | O19 | 120.4° | 120.0° |
| C18 | N20 | C21 | 118.4° | 120.9° |
| N20 | C21 | C22 | 106.9° | 108.6° |
| N20 | C21 | H9 | 110.1° | 109.6° |
| N20 | C21 | H10 | 110.1° | 109.8° |
| C24 | N23 | C22 | 112.6° | 111.3° |
| C24 | N23 | C26 | 112.3° | 111.0° |
| N23 | C24 | H13 | 109.5° | 109.5° |
| N23 | C24 | H14 | 109.5° | 109.5° |
| C21 | C22 | N23 | 111.4° | 109.3° |
| C22 | C21 | H9 | 110.1° | 109.6° |
| C22 | C21 | H10 | 110.1° | 109.6° |
| C21 | C22 | H11 | 109.0° | 109.5° |
| C21 | C22 | H12 | 109.0° | 109.5° |
| C22 | N23 | C26 | 113.2° | 111.0° |
| N23 | C22 | H11 | 109.0° | 109.5° |
| N23 | C22 | H12 | 109.0° | 109.5° |
| N23 | C26 | H17 | 109.5° | 109.5° |
| N23 | C26 | H18 | 109.5° | 109.5° |
| N23 | C26 | H19 | 109.5° | 109.4° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.6° |
| H11 | C22 | H12 | 109.5° | 109.6° |
| H13 | C24 | H14 | 109.4° | 109.5° |
| H15 | C25 | H16 | 109.4° | 109.8° |
| H17 | C26 | H18 | 109.5° | 109.5° |
| H17 | C26 | H19 | 109.4° | 109.5° |
| H18 | C26 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C14 | C13 | H6 | 180.0° | 180.0° |
| N15 | C14 | C13 | C12 | 1.4° | 0.1° |
| C14 | N15 | C16 | C17 | 0.6° | 0.6° |
| N15 | C14 | C13 | H5 | 178.6° | 180.0° |
| C14 | N15 | C16 | H7 | 179.4° | 180.0° |
| C13 | C14 | N15 | C16 | 0.1° | 0.3° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C14 | C13 | C12 | C17 | 2.1° | 0.1° |
| C14 | C13 | C12 | C2 | 179.1° | 179.7° |
| N15 | C16 | C17 | H7 | 180.0° | 179.3° |
| N15 | C16 | C17 | C12 | 0.1° | 0.6° |
| C16 | N15 | C14 | H6 | 179.9° | 179.7° |
| N15 | C16 | C17 | H8 | 179.9° | 179.4° |
| C13 | C12 | C17 | C16 | 1.5° | 0.3° |
| C13 | C12 | C17 | C2 | 177.1° | 179.8° |
| C13 | C12 | C2 | C3 | 118.9° | 130.3° |
| C13 | C12 | C2 | C1 | 61.2° | 49.7° |
| C12 | C13 | C14 | H6 | 178.5° | 180.0° |
| C13 | C12 | C17 | H8 | 178.5° | 179.8° |
| C16 | C17 | C12 | H8 | 180.0° | 180.0° |
| C16 | C17 | C12 | C2 | 178.6° | 180.0° |
| C17 | C12 | C2 | C3 | 58.1° | 50.0° |
| C17 | C12 | C2 | C1 | 121.8° | 130.0° |
| C17 | C12 | C13 | H5 | 177.9° | 180.0° |
| C12 | C17 | C16 | H7 | 179.9° | 180.0° |
| C12 | C2 | C3 | C1 | 179.9° | 180.0° |
| C12 | C2 | C1 | O10 | 1.3° | 0.3° |
| C12 | C2 | C3 | C4 | 179.5° | 180.0° |
| C12 | C2 | C1 | C6 | 179.4° | 180.0° |
| C12 | C2 | C3 | H1 | 0.5° | 0.1° |
| C2 | C12 | C13 | H5 | 0.9° | 0.2° |
| C2 | C12 | C17 | H8 | 1.5° | 0.0° |
| C3 | C2 | C1 | O10 | 178.8° | 179.7° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.5° | 0.0° |
| C2 | C3 | C4 | N7 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C1 | O10 | C6 | 179.3° | 179.6° |
| C2 | C1 | O10 | C11 | 172.9° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C1 | C2 | C3 | H1 | 179.6° | 179.9° |
| C2 | C1 | C6 | H20 | 179.9° | 180.0° |
| O10 | C1 | C6 | C5 | 179.3° | 179.7° |
| C1 | O10 | C11 | H2 | 180.0° | 180.0° |
| C1 | O10 | C11 | H3 | 60.0° | 60.0° |
| C1 | O10 | C11 | H4 | 60.0° | 60.1° |
| O10 | C1 | C6 | H20 | 0.8° | 0.3° |
| C11 | O10 | C1 | C6 | 6.4° | 0.1° |
| O10 | C11 | H2 | H3 | 120.0° | 120.0° |
| O10 | C11 | H2 | H4 | 120.0° | 119.9° |
| O10 | C11 | H3 | H4 | 120.0° | 120.0° |
| C3 | C4 | N7 | C5 | 179.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | N7 | N8 | 179.2° | 180.0° |
| C3 | C4 | C5 | C9 | 179.0° | 180.0° |
| C3 | C4 | N7 | H21 | 0.8° | 0.1° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | H20 | 180.0° | 180.0° |
| C1 | C6 | C5 | C9 | 178.2° | 180.0° |
| N7 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | N7 | N8 | H21 | 180.0° | 179.9° |
| N7 | C4 | C5 | C9 | 1.5° | 0.0° |
| C4 | N7 | N8 | C9 | 2.3° | 0.0° |
| N7 | C4 | C3 | H1 | 0.4° | 0.1° |
| C4 | C5 | C6 | C9 | 177.7° | 180.0° |
| C5 | C4 | N7 | N8 | 0.2° | 0.0° |
| C4 | C5 | C9 | N8 | 2.9° | 0.0° |
| C4 | C5 | C9 | C18 | 178.9° | 180.0° |
| C5 | C4 | C3 | H1 | 179.8° | 179.9° |
| C4 | C5 | C6 | H20 | 179.5° | 180.0° |
| C5 | C4 | N7 | H21 | 179.8° | 179.9° |
| C6 | C5 | C9 | N8 | 179.1° | 180.0° |
| C6 | C5 | C9 | C18 | 3.0° | 0.1° |
| N7 | N8 | C9 | C5 | 3.2° | 0.0° |
| N7 | N8 | C9 | C18 | 179.2° | 180.0° |
| C5 | C9 | N8 | C18 | 175.9° | 179.9° |
| C5 | C9 | C18 | N20 | 144.1° | 174.1° |
| C5 | C9 | C18 | O19 | 43.0° | 5.9° |
| C9 | C5 | C6 | H20 | 1.8° | 0.0° |
| N8 | C9 | C18 | N20 | 40.6° | 6.0° |
| N8 | C9 | C18 | O19 | 132.3° | 174.1° |
| C9 | N8 | N7 | H21 | 177.7° | 179.9° |
| C9 | C18 | N20 | C25 | 7.0° | 175.5° |
| C9 | C18 | N20 | O19 | 172.4° | 180.0° |
| C9 | C18 | N20 | C21 | 174.0° | 4.4° |
| N20 | C25 | C24 | H15 | 119.9° | 119.7° |
| N20 | C25 | C24 | H16 | 119.9° | 119.7° |
| C25 | N20 | C18 | C21 | 179.0° | 179.9° |
| C25 | N20 | C18 | O19 | 179.4° | 4.4° |
| N20 | C25 | C24 | N23 | 53.2° | 53.8° |
| C25 | N20 | C21 | C22 | 53.7° | 51.2° |
| C25 | N20 | C21 | H9 | 65.8° | 170.9° |
| C25 | N20 | C21 | H10 | 173.3° | 68.7° |
| N20 | C25 | C24 | H13 | 66.8° | 66.1° |
| N20 | C25 | C24 | H14 | 173.3° | 173.8° |
| N20 | C25 | H15 | H16 | 120.4° | 120.5° |
| C24 | C25 | N20 | C18 | 125.7° | 128.8° |
| C24 | C25 | N20 | C21 | 55.3° | 51.2° |
| C25 | C24 | N23 | H13 | 120.0° | 119.9° |
| C25 | C24 | N23 | H14 | 120.0° | 120.0° |
| C25 | C24 | N23 | C22 | 58.2° | 63.1° |
| C25 | C24 | N23 | C26 | 172.6° | 172.7° |
| C25 | C24 | H13 | H14 | 120.0° | 120.1° |
| C24 | C25 | H15 | H16 | 120.4° | 120.5° |
| C18 | N20 | C21 | C22 | 127.2° | 128.7° |
| C18 | N20 | C21 | H9 | 113.2° | 9.1° |
| C18 | N20 | C21 | H10 | 7.6° | 111.4° |
| C18 | N20 | C25 | H15 | 5.8° | 111.5° |
| C18 | N20 | C25 | H16 | 114.5° | 9.1° |
| O19 | C18 | N20 | C21 | 1.6° | 175.6° |
| N20 | C21 | C22 | H9 | 119.6° | 119.7° |
| N20 | C21 | C22 | H10 | 119.6° | 119.9° |
| N20 | C21 | C22 | N23 | 51.9° | 53.8° |
| N20 | C21 | H9 | H10 | 121.2° | 120.6° |
| N20 | C21 | C22 | H11 | 172.2° | 173.8° |
| N20 | C21 | C22 | H12 | 68.4° | 66.1° |
| C21 | N20 | C25 | H15 | 175.2° | 68.6° |
| C21 | N20 | C25 | H16 | 64.6° | 170.9° |
| C24 | N23 | C22 | C21 | 58.5° | 63.1° |
| C24 | N23 | C22 | C26 | 128.8° | 124.2° |
| C24 | N23 | C22 | H11 | 178.7° | 177.0° |
| C24 | N23 | C22 | H12 | 61.9° | 56.9° |
| N23 | C24 | H13 | H14 | 120.0° | 120.1° |
| N23 | C24 | C25 | H15 | 173.1° | 66.0° |
| N23 | C24 | C25 | H16 | 66.7° | 173.5° |
| C24 | N23 | C26 | H17 | 180.0° | 60.0° |
| C24 | N23 | C26 | H18 | 60.0° | 180.0° |
| C24 | N23 | C26 | H19 | 60.0° | 60.0° |
| C21 | C22 | N23 | H11 | 120.3° | 119.9° |
| C21 | C22 | N23 | H12 | 120.3° | 119.9° |
| C21 | C22 | N23 | C26 | 172.7° | 172.8° |
| C22 | C21 | H9 | H10 | 121.2° | 120.4° |
| C21 | C22 | H11 | H12 | 119.1° | 120.1° |
| N23 | C22 | C21 | H9 | 67.7° | 173.5° |
| N23 | C22 | C21 | H10 | 171.5° | 66.1° |
| N23 | C22 | H11 | H12 | 119.1° | 120.1° |
| C22 | N23 | C24 | H13 | 61.9° | 56.9° |
| C22 | N23 | C24 | H14 | 178.2° | 176.9° |
| C22 | N23 | C26 | H17 | 51.0° | 175.7° |
| C22 | N23 | C26 | H18 | 68.9° | 55.7° |
| C22 | N23 | C26 | H19 | 171.0° | 64.3° |
| C26 | N23 | C22 | H11 | 52.4° | 52.8° |
| C26 | N23 | C22 | H12 | 67.0° | 67.3° |
| C26 | N23 | C24 | H13 | 67.4° | 67.3° |
| C26 | N23 | C24 | H14 | 52.5° | 52.7° |
| N23 | C26 | H17 | H18 | 120.0° | 120.0° |
| N23 | C26 | H17 | H19 | 120.0° | 120.0° |
| N23 | C26 | H18 | H19 | 120.0° | 119.9° |
| H2 | C11 | H3 | H4 | 120.0° | 120.0° |
| H5 | C13 | C14 | H6 | 1.5° | 0.0° |
| H7 | C16 | C17 | H8 | 0.1° | 0.1° |
| H9 | C21 | C22 | H11 | 52.6° | 66.5° |
| H9 | C21 | C22 | H12 | 172.0° | 53.6° |
| H10 | C21 | C22 | H11 | 68.2° | 53.8° |
| H10 | C21 | C22 | H12 | 51.2° | 174.0° |
| H13 | C24 | C25 | H15 | 53.1° | 174.1° |
| H13 | C24 | C25 | H16 | 173.3° | 53.6° |
| H14 | C24 | C25 | H15 | 66.9° | 54.1° |
| H14 | C24 | C25 | H16 | 53.4° | 66.5° |
| H17 | C26 | H18 | H19 | 120.0° | 120.0° |
