99P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C14 | doub | 1.21Å | 1.25Å | |
| C19 | C20 | sing | 1.55Å | 1.51Å | |
| C19 | C13 | sing | 1.54Å | 1.54Å | |
| C17 | N16 | sing | 1.46Å | 1.45Å | |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C20 | C21 | sing | 1.55Å | 1.53Å | |
| C14 | N16 | sing | 1.35Å | 1.36Å | |
| C14 | C13 | sing | 1.51Å | 1.55Å | |
| C21 | N6 | sing | 1.47Å | 1.48Å | |
| C13 | N6 | sing | 1.47Å | 1.47Å | |
| C18 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| N6 | C5 | sing | 1.35Å | 1.38Å | |
| C22 | N23 | doub | 1.32Å | 1.36Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | O7 | doub | 1.21Å | 1.24Å | |
| C5 | C3 | sing | 1.51Å | 1.54Å | |
| N23 | C24 | sing | 1.32Å | 1.35Å | Aromatic |
| N4 | C3 | sing | 1.47Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 1.01Å | 1.00Å | |
| N4 | H5 | sing | 1.01Å | 1.00Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | N16 | 121.6° | 120.0° |
| O15 | C14 | C13 | 120.6° | 120.0° |
| C20 | C19 | C13 | 101.6° | 102.9° |
| C19 | C20 | C21 | 105.3° | 101.5° |
| C20 | C19 | H16 | 111.4° | 110.7° |
| C20 | C19 | H17 | 111.4° | 110.7° |
| C19 | C20 | H18 | 110.5° | 111.0° |
| C19 | C20 | H19 | 110.5° | 111.0° |
| C19 | C13 | C14 | 110.0° | 110.0° |
| C19 | C13 | N6 | 104.3° | 107.3° |
| C19 | C13 | H12 | 111.5° | 109.8° |
| C13 | C19 | H16 | 111.4° | 110.6° |
| C13 | C19 | H17 | 111.4° | 110.9° |
| N16 | C17 | C18 | 110.1° | 109.5° |
| C17 | N16 | C14 | 122.1° | 120.0° |
| C17 | N16 | H13 | 118.9° | 120.0° |
| N16 | C17 | H14 | 109.3° | 109.5° |
| N16 | C17 | H15 | 109.3° | 109.5° |
| C17 | C18 | C26 | 121.5° | 120.4° |
| C17 | C18 | C22 | 121.8° | 120.4° |
| C18 | C17 | H14 | 109.3° | 109.5° |
| C18 | C17 | H15 | 109.3° | 109.4° |
| C20 | C21 | N6 | 101.1° | 104.7° |
| C21 | C20 | H18 | 110.5° | 111.2° |
| C21 | C20 | H19 | 110.5° | 110.9° |
| C20 | C21 | H20 | 111.5° | 110.3° |
| C20 | C21 | H21 | 111.5° | 110.3° |
| N16 | C14 | C13 | 117.3° | 120.0° |
| C14 | N16 | H13 | 119.0° | 120.0° |
| C14 | C13 | N6 | 106.7° | 109.9° |
| C14 | C13 | H12 | 111.4° | 109.9° |
| C21 | N6 | C13 | 111.9° | 108.7° |
| C21 | N6 | C5 | 128.9° | 125.7° |
| N6 | C21 | H20 | 111.5° | 110.7° |
| N6 | C21 | H21 | 111.5° | 110.2° |
| C13 | N6 | C5 | 119.2° | 125.6° |
| N6 | C13 | H12 | 112.6° | 109.9° |
| C26 | C18 | C22 | 116.7° | 119.2° |
| C18 | C26 | C25 | 120.8° | 118.4° |
| C18 | C26 | H25 | 119.6° | 120.8° |
| C18 | C22 | N23 | 124.0° | 120.7° |
| C18 | C22 | H22 | 118.0° | 119.6° |
| C26 | C25 | C24 | 118.8° | 119.2° |
| C26 | C25 | H24 | 120.6° | 120.4° |
| C25 | C26 | H25 | 119.6° | 120.8° |
| N6 | C5 | O7 | 123.9° | 120.0° |
| N6 | C5 | C3 | 116.7° | 120.0° |
| C22 | N23 | C24 | 117.5° | 121.8° |
| N23 | C22 | H22 | 118.0° | 119.6° |
| C25 | C24 | N23 | 122.2° | 120.7° |
| C25 | C24 | H23 | 118.9° | 119.6° |
| C24 | C25 | H24 | 120.6° | 120.5° |
| O7 | C5 | C3 | 119.4° | 120.0° |
| C5 | C3 | N4 | 106.9° | 109.5° |
| C5 | C3 | C2 | 111.8° | 109.5° |
| C5 | C3 | H3 | 109.3° | 109.5° |
| N23 | C24 | H23 | 118.9° | 119.6° |
| N4 | C3 | C2 | 109.9° | 109.5° |
| N4 | C3 | H3 | 109.7° | 109.5° |
| C3 | N4 | H4 | 109.5° | 111.1° |
| C3 | N4 | H5 | 109.4° | 111.0° |
| C3 | C2 | C1 | 110.6° | 109.5° |
| C3 | C2 | H1 | 109.2° | 109.4° |
| C3 | C2 | H2 | 109.2° | 109.5° |
| C2 | C3 | H3 | 109.2° | 109.5° |
| C9 | C8 | C1 | 119.9° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C9 | C8 | H7 | 120.0° | 120.0° |
| C8 | C9 | H8 | 119.8° | 120.0° |
| C8 | C1 | C2 | 122.1° | 120.0° |
| C8 | C1 | C12 | 118.9° | 120.0° |
| C1 | C8 | H7 | 120.0° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C10 | C9 | H8 | 119.7° | 120.0° |
| C9 | C10 | H9 | 120.0° | 120.0° |
| C2 | C1 | C12 | 119.0° | 120.0° |
| C1 | C2 | H1 | 109.2° | 109.5° |
| C1 | C2 | H2 | 109.2° | 109.5° |
| C1 | C12 | C11 | 121.2° | 120.0° |
| C1 | C12 | H11 | 119.4° | 120.0° |
| C10 | C11 | C12 | 119.3° | 120.0° |
| C11 | C10 | H9 | 120.0° | 120.1° |
| C10 | C11 | H10 | 120.3° | 120.0° |
| C12 | C11 | H10 | 120.3° | 120.0° |
| C11 | C12 | H11 | 119.4° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H4 | N4 | H5 | 109.5° | 110.9° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.4° | 110.8° |
| H18 | C20 | H19 | 109.4° | 110.9° |
| H20 | C21 | H21 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | C13 | C19 | 62.1° | 117.9° |
| O15 | C14 | N16 | C17 | 2.9° | 0.0° |
| O15 | C14 | N16 | C13 | 172.0° | 180.0° |
| O15 | C14 | C13 | N6 | 50.5° | 0.0° |
| O15 | C14 | C13 | H12 | 173.8° | 121.1° |
| O15 | C14 | N16 | H13 | 177.1° | 180.0° |
| C20 | C19 | C13 | H16 | 118.7° | 118.3° |
| C20 | C19 | C13 | H17 | 118.7° | 118.4° |
| C19 | C20 | C21 | H18 | 119.4° | 118.1° |
| C19 | C20 | C21 | H19 | 119.4° | 117.9° |
| C20 | C19 | C13 | C14 | 143.1° | 97.3° |
| C19 | C20 | C21 | N6 | 34.9° | 37.3° |
| C20 | C19 | C13 | N6 | 29.0° | 22.2° |
| C20 | C19 | C13 | H12 | 92.8° | 141.6° |
| C20 | C19 | H16 | H17 | 123.7° | 123.2° |
| C19 | C20 | H18 | H19 | 121.9° | 123.9° |
| C19 | C20 | C21 | H20 | 83.7° | 81.8° |
| C19 | C20 | C21 | H21 | 153.5° | 155.9° |
| C13 | C19 | C20 | C21 | 40.0° | 35.7° |
| C19 | C13 | C14 | N16 | 110.0° | 62.0° |
| C19 | C13 | C14 | N6 | 112.6° | 118.0° |
| C19 | C13 | C14 | H12 | 124.1° | 121.0° |
| C19 | C13 | N6 | C21 | 7.8° | 1.2° |
| C19 | C13 | N6 | H12 | 121.1° | 119.4° |
| C19 | C13 | N6 | C5 | 172.6° | 179.0° |
| C13 | C19 | H16 | H17 | 123.6° | 123.4° |
| C13 | C19 | C20 | H18 | 159.3° | 82.6° |
| C13 | C19 | C20 | H19 | 79.4° | 153.6° |
| N16 | C17 | C18 | H14 | 120.1° | 120.0° |
| N16 | C17 | C18 | H15 | 120.1° | 120.0° |
| C17 | N16 | C14 | H13 | 180.0° | 179.9° |
| C17 | N16 | C14 | C13 | 174.9° | 180.0° |
| N16 | C17 | C18 | C26 | 73.1° | 90.0° |
| N16 | C17 | C18 | C22 | 106.9° | 89.7° |
| N16 | C17 | H14 | H15 | 119.7° | 120.0° |
| C18 | C17 | N16 | C14 | 86.0° | 180.0° |
| C17 | C18 | C26 | C22 | 180.0° | 179.7° |
| C17 | C18 | C26 | C25 | 179.9° | 179.8° |
| C17 | C18 | C22 | N23 | 180.0° | 179.9° |
| C18 | C17 | N16 | H13 | 94.0° | 0.0° |
| C18 | C17 | H14 | H15 | 119.7° | 120.0° |
| C17 | C18 | C22 | H22 | 0.0° | 0.0° |
| C17 | C18 | C26 | H25 | 0.1° | 0.1° |
| C20 | C21 | N6 | H20 | 118.7° | 118.9° |
| C20 | C21 | N6 | H21 | 118.6° | 118.7° |
| C20 | C21 | N6 | C13 | 16.2° | 24.4° |
| C20 | C21 | N6 | C5 | 163.3° | 155.8° |
| C21 | C20 | C19 | H16 | 158.7° | 153.9° |
| C21 | C20 | C19 | H17 | 78.8° | 82.9° |
| C21 | C20 | H18 | H19 | 121.9° | 123.9° |
| C20 | C21 | H20 | H21 | 123.9° | 122.3° |
| N16 | C14 | C13 | N6 | 137.4° | 180.0° |
| N16 | C14 | C13 | H12 | 14.1° | 59.0° |
| C14 | N16 | C17 | H14 | 153.8° | 60.0° |
| C14 | N16 | C17 | H15 | 34.1° | 60.0° |
| C14 | C13 | N6 | C21 | 124.2° | 120.9° |
| C14 | C13 | N6 | H12 | 122.5° | 121.0° |
| C14 | C13 | N6 | C5 | 56.2° | 59.4° |
| C13 | C14 | N16 | H13 | 5.1° | 0.1° |
| C14 | C13 | C19 | H16 | 98.2° | 21.0° |
| C14 | C13 | C19 | H17 | 24.4° | 144.3° |
| C21 | N6 | C13 | C5 | 179.6° | 179.8° |
| C21 | N6 | C5 | O7 | 179.6° | 179.7° |
| C21 | N6 | C5 | C3 | 1.9° | 0.3° |
| C21 | N6 | C13 | H12 | 113.3° | 118.1° |
| N6 | C21 | C20 | H18 | 154.3° | 80.9° |
| N6 | C21 | C20 | H19 | 84.5° | 155.2° |
| N6 | C21 | H20 | H21 | 123.9° | 122.3° |
| C13 | N6 | C5 | O7 | 0.9° | 0.0° |
| C13 | N6 | C5 | C3 | 177.6° | 180.0° |
| N6 | C13 | C19 | H16 | 147.7° | 140.5° |
| N6 | C13 | C19 | H17 | 89.8° | 96.2° |
| C13 | N6 | C21 | H20 | 102.4° | 94.5° |
| C13 | N6 | C21 | H21 | 134.8° | 143.1° |
| C18 | C26 | C25 | H25 | 180.0° | 179.7° |
| C26 | C18 | C22 | N23 | 0.0° | 0.2° |
| C18 | C26 | C25 | C24 | 0.1° | 0.5° |
| C26 | C18 | C17 | H14 | 166.8° | 30.0° |
| C26 | C18 | C17 | H15 | 47.0° | 150.0° |
| C26 | C18 | C22 | H22 | 180.0° | 179.8° |
| C18 | C26 | C25 | H24 | 180.0° | 179.7° |
| C22 | C18 | C26 | C25 | 0.1° | 0.5° |
| C18 | C22 | N23 | H22 | 180.0° | 180.0° |
| C18 | C22 | N23 | C24 | 0.1° | 0.1° |
| C22 | C18 | C17 | H14 | 13.2° | 150.3° |
| C22 | C18 | C17 | H15 | 133.0° | 30.2° |
| C22 | C18 | C26 | H25 | 179.9° | 179.8° |
| C26 | C25 | C24 | H24 | 180.0° | 179.7° |
| C26 | C25 | C24 | N23 | 0.0° | 0.3° |
| C26 | C25 | C24 | H23 | 180.0° | 179.8° |
| N6 | C5 | O7 | C3 | 178.5° | 180.0° |
| N6 | C5 | C3 | N4 | 127.9° | 160.0° |
| N6 | C5 | C3 | C2 | 111.8° | 80.0° |
| N6 | C5 | C3 | H3 | 9.2° | 40.0° |
| C5 | N6 | C13 | H12 | 66.3° | 61.6° |
| C5 | N6 | C21 | H20 | 78.1° | 85.3° |
| C5 | N6 | C21 | H21 | 44.7° | 37.1° |
| C22 | N23 | C24 | C25 | 0.1° | 0.0° |
| C22 | N23 | C24 | H23 | 179.9° | 179.9° |
| C25 | C24 | N23 | H23 | 180.0° | 180.0° |
| C24 | C25 | C26 | H25 | 179.9° | 179.8° |
| O7 | C5 | C3 | N4 | 53.5° | 20.0° |
| O7 | C5 | C3 | C2 | 66.8° | 100.0° |
| O7 | C5 | C3 | H3 | 172.2° | 140.0° |
| C5 | C3 | N4 | C2 | 121.5° | 120.0° |
| C5 | C3 | N4 | H3 | 118.4° | 120.0° |
| C5 | C3 | C2 | H3 | 121.0° | 120.0° |
| C5 | C3 | C2 | C1 | 71.2° | 175.0° |
| C5 | C3 | C2 | H1 | 49.0° | 55.0° |
| C5 | C3 | C2 | H2 | 168.6° | 65.0° |
| C5 | C3 | N4 | H4 | 180.0° | 176.1° |
| C5 | C3 | N4 | H5 | 60.0° | 60.0° |
| C24 | N23 | C22 | H22 | 179.9° | 180.0° |
| N23 | C24 | C25 | H24 | 180.0° | 180.0° |
| N4 | C3 | C2 | H3 | 120.4° | 120.0° |
| N4 | C3 | C2 | C1 | 170.2° | 65.0° |
| N4 | C3 | C2 | H1 | 69.6° | 175.0° |
| N4 | C3 | C2 | H2 | 50.0° | 55.0° |
| C3 | N4 | H4 | H5 | 120.0° | 124.0° |
| C3 | C2 | C1 | C8 | 60.2° | 89.7° |
| C3 | C2 | C1 | H1 | 120.2° | 119.9° |
| C3 | C2 | C1 | H2 | 120.2° | 120.0° |
| C3 | C2 | C1 | C12 | 119.8° | 90.0° |
| C3 | C2 | H1 | H2 | 119.5° | 120.0° |
| C2 | C3 | N4 | H4 | 58.5° | 63.9° |
| C2 | C3 | N4 | H5 | 61.5° | 60.0° |
| C9 | C8 | C1 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C9 | C8 | C1 | C2 | 180.0° | 180.0° |
| C9 | C8 | C1 | C12 | 0.0° | 0.3° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C8 | C9 | C10 | H9 | 179.9° | 180.0° |
| C1 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C1 | C2 | C12 | 180.0° | 179.7° |
| C8 | C1 | C12 | C11 | 0.0° | 0.3° |
| C8 | C1 | C2 | H1 | 179.6° | 150.3° |
| C8 | C1 | C2 | H2 | 60.0° | 30.3° |
| C1 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C1 | C12 | H11 | 180.0° | 179.7° |
| C9 | C10 | C11 | H9 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C10 | C9 | C8 | H7 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 179.9° | 179.7° |
| C2 | C1 | C12 | C11 | 180.0° | 180.0° |
| C1 | C2 | H1 | H2 | 119.5° | 120.0° |
| C1 | C2 | C3 | H3 | 49.8° | 55.0° |
| C2 | C1 | C8 | H7 | 0.0° | 0.1° |
| C2 | C1 | C12 | H11 | 0.0° | 0.0° |
| C1 | C12 | C11 | C10 | 0.1° | 0.0° |
| C1 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C1 | C2 | H1 | 0.4° | 30.0° |
| C12 | C1 | C2 | H2 | 120.0° | 150.0° |
| C12 | C1 | C8 | H7 | 180.0° | 179.8° |
| C1 | C12 | C11 | H10 | 179.9° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | H8 | 179.9° | 179.8° |
| C10 | C11 | C12 | H11 | 179.9° | 179.9° |
| C12 | C11 | C10 | H9 | 179.9° | 180.0° |
| H1 | C2 | C3 | H3 | 170.0° | 65.0° |
| H2 | C2 | C3 | H3 | 70.4° | 175.0° |
| H3 | C3 | N4 | H4 | 61.6° | 56.0° |
| H3 | C3 | N4 | H5 | 178.4° | 180.0° |
| H7 | C8 | C9 | H8 | 0.0° | 0.0° |
| H8 | C9 | C10 | H9 | 0.1° | 0.0° |
| H9 | C10 | C11 | H10 | 0.1° | 0.1° |
| H10 | C11 | C12 | H11 | 0.1° | 0.0° |
| H12 | C13 | C19 | H16 | 25.9° | 100.1° |
| H12 | C13 | C19 | H17 | 148.4° | 23.2° |
| H13 | N16 | C17 | H14 | 26.1° | 120.0° |
| H13 | N16 | C17 | H15 | 145.9° | 119.9° |
| H16 | C19 | C20 | H18 | 81.9° | 35.6° |
| H16 | C19 | C20 | H19 | 39.3° | 88.3° |
| H17 | C19 | C20 | H18 | 40.6° | 158.9° |
| H17 | C19 | C20 | H19 | 161.9° | 35.0° |
| H18 | C20 | C21 | H20 | 35.6° | 160.1° |
| H18 | C20 | C21 | H21 | 87.1° | 37.7° |
| H19 | C20 | C21 | H20 | 156.9° | 36.1° |
| H19 | C20 | C21 | H21 | 34.2° | 86.2° |
| H23 | C24 | C25 | H24 | 0.0° | 0.0° |
| H24 | C25 | C26 | H25 | 0.0° | 0.0° |
