USI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.42Å | |
| O02 | C03 | sing | 1.36Å | 1.39Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.48Å | |
| C08 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | N25 | sing | 1.33Å | 1.36Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| N25 | C23 | doub | 1.32Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.39Å | 1.41Å | |
| C10 | N22 | doub | 1.33Å | 1.37Å | Aromatic |
| C23 | N22 | sing | 1.33Å | 1.40Å | Aromatic |
| C23 | N24 | sing | 1.38Å | 1.40Å | |
| N11 | C12 | sing | 1.46Å | 1.48Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | C21 | doub | 1.37Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C16 | doub | 1.41Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.46Å | 1.47Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | N17 | sing | 1.38Å | 1.35Å | Aromatic |
| C19 | C18 | doub | 1.34Å | 1.41Å | Aromatic |
| N17 | C18 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| N24 | H18 | sing | 0.97Å | 1.00Å | |
| N24 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 115.5° | 117.0° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.5° | 109.5° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| O02 | C03 | C04 | 118.9° | 120.0° |
| O02 | C03 | C26 | 119.8° | 120.0° |
| C03 | C04 | C05 | 118.1° | 120.2° |
| C04 | C03 | C26 | 121.3° | 120.0° |
| C03 | C04 | H7 | 121.0° | 120.0° |
| C04 | C05 | C06 | 121.2° | 120.1° |
| C05 | C04 | H7 | 121.0° | 119.8° |
| C04 | C05 | H8 | 119.4° | 120.0° |
| C03 | C26 | C07 | 120.3° | 119.8° |
| C03 | C26 | H3 | 119.9° | 120.1° |
| C05 | C06 | C07 | 120.4° | 120.0° |
| C06 | C05 | H8 | 119.4° | 119.9° |
| C05 | C06 | H9 | 119.8° | 120.0° |
| C26 | C07 | C06 | 118.8° | 119.8° |
| C26 | C07 | C08 | 123.4° | 120.1° |
| C07 | C26 | H3 | 119.9° | 120.1° |
| C06 | C07 | C08 | 117.8° | 120.1° |
| C07 | C06 | H9 | 119.8° | 120.0° |
| C07 | C08 | C09 | 119.9° | 120.5° |
| C07 | C08 | N25 | 116.3° | 120.4° |
| C09 | C08 | N25 | 123.8° | 119.1° |
| C08 | C09 | C10 | 117.9° | 118.4° |
| C08 | C09 | H10 | 121.0° | 120.8° |
| C08 | N25 | C23 | 114.5° | 120.8° |
| C09 | C10 | N11 | 117.7° | 120.5° |
| C09 | C10 | N22 | 121.6° | 119.1° |
| C10 | C09 | H10 | 121.0° | 120.8° |
| N25 | C23 | N22 | 127.3° | 121.8° |
| N25 | C23 | N24 | 115.9° | 119.1° |
| N11 | C10 | N22 | 120.7° | 120.4° |
| C10 | N11 | C12 | 125.3° | 120.0° |
| C10 | N11 | H16 | 105.4° | 120.0° |
| C10 | N22 | C23 | 115.0° | 120.8° |
| N22 | C23 | N24 | 116.9° | 119.1° |
| C23 | N24 | H18 | 109.5° | 120.0° |
| C23 | N24 | H19 | 109.5° | 120.0° |
| N11 | C12 | C13 | 111.1° | 109.5° |
| N11 | C12 | H11 | 109.1° | 109.5° |
| N11 | C12 | H12 | 109.1° | 109.5° |
| C12 | N11 | H16 | 105.4° | 120.0° |
| C12 | C13 | C21 | 122.3° | 119.7° |
| C12 | C13 | C14 | 120.2° | 119.7° |
| C13 | C12 | H11 | 109.1° | 109.4° |
| C13 | C12 | H12 | 109.1° | 109.5° |
| C21 | C13 | C14 | 117.5° | 120.6° |
| C13 | C21 | C20 | 119.3° | 119.7° |
| C13 | C21 | H2 | 120.4° | 120.1° |
| C13 | C14 | C15 | 124.4° | 120.6° |
| C13 | C14 | H13 | 117.8° | 119.7° |
| C21 | C20 | C16 | 122.4° | 119.9° |
| C21 | C20 | C19 | 131.4° | 134.0° |
| C20 | C21 | H2 | 120.3° | 120.1° |
| C14 | C15 | C16 | 117.2° | 119.8° |
| C14 | C15 | H1 | 121.4° | 120.1° |
| C15 | C14 | H13 | 117.8° | 119.7° |
| C16 | C20 | C19 | 106.2° | 106.1° |
| C20 | C16 | C15 | 119.2° | 119.4° |
| C20 | C16 | N17 | 108.9° | 107.1° |
| C20 | C19 | C18 | 105.9° | 107.0° |
| C20 | C19 | H15 | 127.1° | 126.5° |
| C15 | C16 | N17 | 131.9° | 133.5° |
| C16 | C15 | H1 | 121.4° | 120.1° |
| C16 | N17 | C18 | 111.5° | 109.9° |
| C16 | N17 | H17 | 124.2° | 125.1° |
| C19 | C18 | N17 | 107.5° | 109.9° |
| C19 | C18 | H14 | 126.2° | 125.1° |
| C18 | C19 | H15 | 127.1° | 126.5° |
| N17 | C18 | H14 | 126.2° | 125.1° |
| C18 | N17 | H17 | 124.3° | 125.0° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H4 | C01 | H6 | 109.4° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H18 | N24 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 133.0° | 0.0° |
| C01 | O02 | C03 | C26 | 46.3° | 180.0° |
| O02 | C01 | H4 | H5 | 120.0° | 120.0° |
| O02 | C01 | H4 | H6 | 120.0° | 120.0° |
| O02 | C01 | H5 | H6 | 120.0° | 120.1° |
| O02 | C03 | C04 | C26 | 179.3° | 180.0° |
| O02 | C03 | C04 | C05 | 179.7° | 180.0° |
| O02 | C03 | C26 | C07 | 179.7° | 180.0° |
| O02 | C03 | C26 | H3 | 0.3° | 0.3° |
| C03 | O02 | C01 | H4 | 180.0° | 180.0° |
| C03 | O02 | C01 | H5 | 60.0° | 60.0° |
| C03 | O02 | C01 | H6 | 60.0° | 60.0° |
| O02 | C03 | C04 | H7 | 0.3° | 0.0° |
| C03 | C04 | C05 | H7 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.0° |
| C04 | C03 | C26 | C07 | 0.4° | 0.0° |
| C04 | C03 | C26 | H3 | 179.6° | 179.7° |
| C03 | C04 | C05 | H8 | 179.8° | 179.9° |
| C05 | C04 | C03 | C26 | 0.4° | 0.0° |
| C04 | C05 | C06 | H8 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C04 | C05 | C06 | H9 | 180.0° | 179.9° |
| C03 | C26 | C07 | H3 | 180.0° | 179.7° |
| C03 | C26 | C07 | C06 | 0.1° | 0.0° |
| C03 | C26 | C07 | C08 | 180.0° | 179.7° |
| C26 | C03 | C04 | H7 | 179.6° | 180.0° |
| C05 | C06 | C07 | C26 | 0.0° | 0.0° |
| C05 | C06 | C07 | H9 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 179.9° | 179.7° |
| C06 | C05 | C04 | H7 | 179.8° | 180.0° |
| C26 | C07 | C06 | C08 | 179.9° | 179.7° |
| C26 | C07 | C08 | C09 | 146.6° | 180.0° |
| C26 | C07 | C08 | N25 | 33.3° | 0.0° |
| C26 | C07 | C06 | H9 | 179.9° | 180.0° |
| C06 | C07 | C08 | C09 | 33.3° | 0.3° |
| C06 | C07 | C08 | N25 | 146.8° | 179.7° |
| C06 | C07 | C26 | H3 | 179.8° | 179.7° |
| C07 | C06 | C05 | H8 | 180.0° | 179.9° |
| C07 | C08 | C09 | N25 | 179.8° | 180.0° |
| C07 | C08 | C09 | C10 | 179.8° | 180.0° |
| C07 | C08 | N25 | C23 | 179.9° | 179.7° |
| C08 | C07 | C26 | H3 | 0.1° | 0.0° |
| C08 | C07 | C06 | H9 | 0.1° | 0.4° |
| C07 | C08 | C09 | H10 | 0.1° | 0.0° |
| C08 | C09 | C10 | H10 | 180.0° | 180.0° |
| C09 | C08 | N25 | C23 | 0.1° | 0.3° |
| C08 | C09 | C10 | N11 | 179.9° | 180.0° |
| C08 | C09 | C10 | N22 | 0.2° | 0.3° |
| N25 | C08 | C09 | C10 | 0.0° | 0.1° |
| C08 | N25 | C23 | N22 | 0.1° | 0.3° |
| C08 | N25 | C23 | N24 | 179.8° | 179.7° |
| N25 | C08 | C09 | H10 | 180.0° | 180.0° |
| C09 | C10 | N11 | N22 | 179.6° | 179.7° |
| C09 | C10 | N22 | C23 | 0.3° | 0.3° |
| C09 | C10 | N11 | C12 | 81.6° | 0.3° |
| C09 | C10 | N11 | H16 | 40.5° | 179.7° |
| N25 | C23 | N22 | C10 | 0.3° | 0.0° |
| N25 | C23 | N22 | N24 | 179.7° | 180.0° |
| N25 | C23 | N24 | H18 | 0.0° | 180.0° |
| N25 | C23 | N24 | H19 | 120.0° | 0.0° |
| N11 | C10 | N22 | C23 | 180.0° | 180.0° |
| C10 | N11 | C12 | H16 | 122.1° | 179.9° |
| C10 | N11 | C12 | C13 | 71.4° | 180.0° |
| N11 | C10 | C09 | H10 | 0.2° | 0.0° |
| C10 | N11 | C12 | H11 | 48.8° | 60.1° |
| C10 | N11 | C12 | H12 | 168.4° | 60.0° |
| C10 | N22 | C23 | N24 | 180.0° | 180.0° |
| N22 | C10 | N11 | C12 | 98.0° | 180.0° |
| N22 | C10 | C09 | H10 | 179.8° | 179.7° |
| N22 | C10 | N11 | H16 | 139.8° | 0.1° |
| N22 | C23 | N24 | H18 | 179.7° | 0.0° |
| N22 | C23 | N24 | H19 | 59.7° | 180.0° |
| C23 | N24 | H18 | H19 | 120.0° | 180.0° |
| N11 | C12 | C13 | H11 | 120.2° | 120.0° |
| N11 | C12 | C13 | H12 | 120.2° | 120.1° |
| N11 | C12 | C13 | C21 | 156.4° | 90.0° |
| N11 | C12 | C13 | C14 | 23.2° | 89.7° |
| N11 | C12 | H11 | H12 | 119.3° | 120.0° |
| C12 | C13 | C21 | C14 | 179.6° | 179.7° |
| C12 | C13 | C21 | C20 | 179.9° | 179.7° |
| C12 | C13 | C14 | C15 | 179.8° | 179.7° |
| C12 | C13 | C21 | H2 | 0.1° | 0.3° |
| C13 | C12 | H11 | H12 | 119.3° | 120.0° |
| C12 | C13 | C14 | H13 | 0.1° | 0.4° |
| C13 | C12 | N11 | H16 | 166.5° | 0.1° |
| C13 | C21 | C20 | H2 | 180.0° | 180.0° |
| C21 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C21 | C20 | C16 | 0.2° | 0.0° |
| C13 | C21 | C20 | C19 | 179.8° | 180.0° |
| C21 | C13 | C12 | H11 | 36.1° | 150.0° |
| C21 | C13 | C12 | H12 | 83.4° | 30.1° |
| C21 | C13 | C14 | H13 | 179.7° | 180.0° |
| C14 | C13 | C21 | C20 | 0.3° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H1 | 179.9° | 180.0° |
| C14 | C13 | C21 | H2 | 179.7° | 180.0° |
| C14 | C13 | C12 | H11 | 143.4° | 30.3° |
| C14 | C13 | C12 | H12 | 97.0° | 150.3° |
| C21 | C20 | C16 | C19 | 179.9° | 180.0° |
| C21 | C20 | C16 | C15 | 0.1° | 0.0° |
| C21 | C20 | C16 | N17 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 179.9° | 180.0° |
| C21 | C20 | C19 | H15 | 0.1° | 0.0° |
| C14 | C15 | C16 | C20 | 0.0° | 0.0° |
| C14 | C15 | C16 | H1 | 180.0° | 180.0° |
| C14 | C15 | C16 | N17 | 179.7° | 180.0° |
| C20 | C16 | C15 | N17 | 179.7° | 180.0° |
| C16 | C20 | C19 | C18 | 0.0° | 0.0° |
| C20 | C16 | N17 | C18 | 0.3° | 0.0° |
| C20 | C16 | C15 | H1 | 180.0° | 180.0° |
| C16 | C20 | C21 | H2 | 179.8° | 180.0° |
| C16 | C20 | C19 | H15 | 180.0° | 180.0° |
| C20 | C16 | N17 | H17 | 179.7° | 180.0° |
| C19 | C20 | C16 | C15 | 180.0° | 180.0° |
| C19 | C20 | C16 | N17 | 0.2° | 0.0° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C20 | C19 | C18 | N17 | 0.2° | 0.0° |
| C19 | C20 | C21 | H2 | 0.1° | 0.0° |
| C20 | C19 | C18 | H14 | 179.8° | 180.0° |
| C15 | C16 | N17 | C18 | 179.9° | 180.0° |
| C16 | C15 | C14 | H13 | 179.9° | 180.0° |
| C15 | C16 | N17 | H17 | 0.1° | 0.0° |
| C16 | N17 | C18 | C19 | 0.3° | 0.0° |
| C16 | N17 | C18 | H17 | 180.0° | 180.0° |
| N17 | C16 | C15 | H1 | 0.3° | 0.0° |
| C16 | N17 | C18 | H14 | 179.7° | 180.0° |
| C19 | C18 | N17 | H14 | 180.0° | 180.0° |
| C19 | C18 | N17 | H17 | 179.7° | 180.0° |
| N17 | C18 | C19 | H15 | 179.8° | 180.0° |
| H1 | C15 | C14 | H13 | 0.1° | 0.1° |
| H4 | C01 | H5 | H6 | 120.0° | 119.9° |
| H7 | C04 | C05 | H8 | 0.2° | 0.1° |
| H8 | C05 | C06 | H9 | 0.0° | 0.0° |
| H11 | C12 | N11 | H16 | 73.3° | 120.0° |
| H12 | C12 | N11 | H16 | 46.3° | 120.0° |
| H14 | C18 | C19 | H15 | 0.2° | 0.0° |
| H14 | C18 | N17 | H17 | 0.3° | 0.1° |
