2OO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N3 | sing | 1.47Å | 1.47Å | |
| C7 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| N5 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| N5 | C4 | doub | 1.31Å | 1.31Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| N3 | C4 | sing | 1.38Å | 1.38Å | |
| C4 | N12 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | N12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C20 | sing | 1.43Å | 1.44Å | |
| N12 | C13 | sing | 1.39Å | 1.39Å | |
| C20 | C21 | trip | 1.17Å | 1.18Å | |
| N14 | C13 | doub | 1.33Å | 1.34Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | N18 | sing | 1.33Å | 1.33Å | Aromatic |
| O25 | C22 | sing | 1.43Å | 1.44Å | |
| C21 | C22 | sing | 1.47Å | 1.48Å | |
| C15 | N16 | doub | 1.32Å | 1.33Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| N18 | C17 | doub | 1.33Å | 1.32Å | Aromatic |
| N16 | C17 | sing | 1.33Å | 1.34Å | Aromatic |
| C17 | N19 | sing | 1.38Å | 1.37Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| N19 | H11 | sing | 0.97Å | 1.00Å | |
| N19 | H12 | sing | 0.97Å | 1.00Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| O25 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 111.0° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.1° | 109.4° |
| C1 | C2 | H5 | 109.1° | 109.5° |
| C2 | N3 | C4 | 121.7° | 119.9° |
| N3 | C2 | H4 | 109.1° | 109.5° |
| N3 | C2 | H5 | 109.1° | 109.5° |
| C2 | N3 | H6 | 106.3° | 120.0° |
| C6 | C7 | C8 | 120.8° | 120.1° |
| C7 | C6 | N5 | 133.5° | 133.1° |
| C7 | C6 | C11 | 119.1° | 119.7° |
| C6 | C7 | H7 | 119.6° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.5° |
| C8 | C7 | H7 | 119.6° | 120.0° |
| C7 | C8 | H8 | 120.0° | 119.7° |
| C6 | N5 | C4 | 109.7° | 109.8° |
| N5 | C6 | C11 | 107.5° | 107.2° |
| N5 | C4 | N3 | 126.1° | 125.1° |
| N5 | C4 | N12 | 109.6° | 109.8° |
| C6 | C11 | N12 | 105.7° | 106.1° |
| C6 | C11 | C10 | 119.9° | 120.0° |
| C8 | C9 | C10 | 119.7° | 120.1° |
| C8 | C9 | C20 | 121.0° | 120.0° |
| C9 | C8 | H8 | 119.9° | 119.8° |
| N3 | C4 | N12 | 124.3° | 125.1° |
| C4 | N3 | H6 | 106.3° | 120.1° |
| C4 | N12 | C11 | 107.6° | 107.1° |
| C4 | N12 | C13 | 125.8° | 126.5° |
| N12 | C11 | C10 | 134.5° | 133.9° |
| C11 | N12 | C13 | 126.6° | 126.4° |
| C11 | C10 | C9 | 120.5° | 119.6° |
| C11 | C10 | H9 | 119.7° | 120.2° |
| C10 | C9 | C20 | 119.3° | 119.9° |
| C9 | C10 | H9 | 119.8° | 120.2° |
| C9 | C20 | C21 | 179.1° | 180.0° |
| N12 | C13 | N14 | 121.1° | 120.1° |
| N12 | C13 | N18 | 119.1° | 120.0° |
| C20 | C21 | C22 | 176.9° | 180.0° |
| C13 | N14 | C15 | 120.3° | 120.1° |
| N14 | C13 | N18 | 119.8° | 120.0° |
| N14 | C15 | N16 | 119.9° | 120.2° |
| N14 | C15 | H10 | 120.1° | 119.9° |
| C13 | N18 | C17 | 120.0° | 119.9° |
| O25 | C22 | C21 | 112.7° | 109.5° |
| O25 | C22 | C23 | 106.4° | 109.5° |
| O25 | C22 | C24 | 110.5° | 109.5° |
| C22 | O25 | H19 | 109.5° | 114.0° |
| C21 | C22 | C23 | 107.1° | 109.5° |
| C21 | C22 | C24 | 109.3° | 109.5° |
| C15 | N16 | C17 | 119.6° | 120.1° |
| N16 | C15 | H10 | 120.1° | 120.0° |
| C23 | C22 | C24 | 110.7° | 109.4° |
| C22 | C23 | H13 | 109.5° | 109.4° |
| C22 | C23 | H14 | 109.5° | 109.5° |
| C22 | C23 | H15 | 109.5° | 109.4° |
| C22 | C24 | H16 | 109.5° | 109.4° |
| C22 | C24 | H17 | 109.5° | 109.5° |
| C22 | C24 | H18 | 109.4° | 109.5° |
| N18 | C17 | N16 | 120.5° | 119.9° |
| N18 | C17 | N19 | 117.9° | 120.1° |
| N16 | C17 | N19 | 121.6° | 120.0° |
| C17 | N19 | H11 | 109.5° | 120.1° |
| C17 | N19 | H12 | 109.4° | 119.9° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H11 | N19 | H12 | 109.5° | 120.0° |
| H13 | C23 | H14 | 109.5° | 109.6° |
| H13 | C23 | H15 | 109.5° | 109.4° |
| H14 | C23 | H15 | 109.5° | 109.5° |
| H16 | C24 | H17 | 109.5° | 109.4° |
| H16 | C24 | H18 | 109.5° | 109.5° |
| H17 | C24 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | H4 | 120.2° | 119.9° |
| C1 | C2 | N3 | H5 | 120.2° | 120.0° |
| C1 | C2 | N3 | C4 | 91.3° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.3° | 120.0° |
| C1 | C2 | N3 | H6 | 30.4° | 0.0° |
| C2 | N3 | C4 | N5 | 12.0° | 0.3° |
| C2 | N3 | C4 | H6 | 121.7° | 180.0° |
| C2 | N3 | C4 | N12 | 168.1° | 180.0° |
| N3 | C2 | C1 | H1 | 180.0° | 60.0° |
| N3 | C2 | C1 | H2 | 60.0° | 180.0° |
| N3 | C2 | C1 | H3 | 60.0° | 60.0° |
| N3 | C2 | H4 | H5 | 119.3° | 120.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | N5 | C11 | 180.0° | 180.0° |
| C7 | C6 | N5 | C4 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 1.2° | 0.0° |
| C7 | C6 | C11 | N12 | 179.7° | 179.8° |
| C7 | C6 | C11 | C10 | 0.2° | 0.0° |
| C6 | C7 | C8 | H8 | 178.8° | 179.9° |
| C8 | C7 | C6 | N5 | 179.4° | 180.0° |
| C8 | C7 | C6 | C11 | 0.6° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.1° | 0.0° |
| C7 | C8 | C9 | C20 | 179.9° | 180.0° |
| C6 | N5 | C4 | N3 | 179.9° | 180.0° |
| C6 | N5 | C4 | N12 | 0.2° | 0.2° |
| N5 | C6 | C11 | N12 | 0.3° | 0.3° |
| N5 | C6 | C11 | C10 | 179.8° | 180.0° |
| N5 | C6 | C7 | H7 | 0.6° | 0.0° |
| C4 | N5 | C6 | C11 | 0.3° | 0.0° |
| N5 | C4 | N3 | N12 | 179.9° | 179.7° |
| N5 | C4 | N12 | C11 | 0.0° | 0.4° |
| N5 | C4 | N12 | C13 | 178.7° | 179.7° |
| N5 | C4 | N3 | H6 | 133.7° | 179.7° |
| C6 | C11 | N12 | C4 | 0.1° | 0.4° |
| C6 | C11 | N12 | C10 | 179.5° | 179.7° |
| C6 | C11 | C10 | C9 | 0.3° | 0.0° |
| C6 | C11 | N12 | C13 | 178.9° | 179.7° |
| C11 | C6 | C7 | H7 | 179.4° | 180.0° |
| C6 | C11 | C10 | H9 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | C20 | 179.0° | 180.0° |
| C8 | C9 | C20 | C21 | 130.2° | 139.7° |
| C9 | C8 | C7 | H7 | 178.8° | 180.0° |
| C8 | C9 | C10 | H9 | 179.7° | 180.0° |
| N3 | C4 | N12 | C11 | 180.0° | 179.9° |
| N3 | C4 | N12 | C13 | 1.2° | 0.0° |
| C4 | N3 | C2 | H4 | 148.5° | 60.0° |
| C4 | N3 | C2 | H5 | 28.9° | 60.0° |
| C4 | N12 | C11 | C13 | 178.7° | 179.9° |
| C4 | N12 | C11 | C10 | 179.6° | 179.9° |
| C4 | N12 | C13 | N14 | 8.1° | 179.7° |
| C4 | N12 | C13 | N18 | 169.8° | 0.0° |
| N12 | C4 | N3 | H6 | 46.4° | 0.0° |
| N12 | C11 | C10 | C9 | 179.7° | 179.7° |
| C11 | N12 | C13 | N14 | 173.4° | 0.5° |
| C11 | N12 | C13 | N18 | 8.7° | 179.8° |
| N12 | C11 | C10 | H9 | 0.3° | 0.4° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C20 | 179.3° | 180.0° |
| C10 | C11 | N12 | C13 | 1.6° | 0.0° |
| C10 | C9 | C20 | C21 | 50.7° | 40.2° |
| C10 | C9 | C8 | H8 | 178.9° | 179.9° |
| C9 | C20 | C21 | C22 | 39.8° | 169.9° |
| C20 | C9 | C8 | H8 | 0.1° | 0.0° |
| C20 | C9 | C10 | H9 | 0.7° | 0.0° |
| N12 | C13 | N14 | N18 | 177.9° | 179.7° |
| N12 | C13 | N14 | C15 | 179.1° | 180.0° |
| N12 | C13 | N18 | C17 | 179.3° | 179.8° |
| C20 | C21 | C22 | O25 | 143.2° | 9.6° |
| C20 | C21 | C22 | C23 | 26.5° | 129.7° |
| C20 | C21 | C22 | C24 | 93.6° | 110.4° |
| C13 | N14 | C15 | N16 | 0.4° | 0.1° |
| N14 | C13 | N18 | C17 | 1.3° | 0.5° |
| C13 | N14 | C15 | H10 | 179.6° | 180.0° |
| C15 | N14 | C13 | N18 | 1.2° | 0.2° |
| N14 | C15 | N16 | H10 | 180.0° | 179.9° |
| N14 | C15 | N16 | C17 | 0.2° | 0.1° |
| C13 | N18 | C17 | N16 | 0.7° | 0.5° |
| C13 | N18 | C17 | N19 | 179.0° | 179.7° |
| O25 | C22 | C21 | C23 | 116.7° | 120.0° |
| O25 | C22 | C21 | C24 | 123.2° | 120.0° |
| O25 | C22 | C23 | C24 | 120.1° | 120.0° |
| O25 | C22 | C23 | H13 | 180.0° | 180.0° |
| O25 | C22 | C23 | H14 | 60.0° | 59.9° |
| O25 | C22 | C23 | H15 | 60.0° | 60.1° |
| O25 | C22 | C24 | H16 | 180.0° | 60.0° |
| O25 | C22 | C24 | H17 | 60.0° | 59.9° |
| O25 | C22 | C24 | H18 | 60.0° | 180.0° |
| C21 | C22 | C23 | C24 | 119.2° | 120.0° |
| C21 | C22 | C23 | H13 | 59.3° | 59.9° |
| C21 | C22 | C23 | H14 | 179.3° | 180.0° |
| C21 | C22 | C23 | H15 | 60.7° | 60.0° |
| C21 | C22 | C24 | H16 | 55.5° | 60.0° |
| C21 | C22 | C24 | H17 | 64.5° | 180.0° |
| C21 | C22 | C24 | H18 | 175.5° | 60.0° |
| C21 | C22 | O25 | H19 | 180.0° | 180.0° |
| C15 | N16 | C17 | N18 | 0.1° | 0.2° |
| C15 | N16 | C17 | N19 | 179.7° | 180.0° |
| C22 | C23 | H13 | H14 | 120.0° | 120.0° |
| C22 | C23 | H13 | H15 | 120.0° | 119.9° |
| C22 | C23 | H14 | H15 | 120.0° | 120.0° |
| C23 | C22 | C24 | H16 | 62.3° | 180.0° |
| C23 | C22 | C24 | H17 | 177.6° | 60.0° |
| C23 | C22 | C24 | H18 | 57.7° | 60.0° |
| C23 | C22 | O25 | H19 | 62.9° | 60.0° |
| C24 | C22 | C23 | H13 | 59.9° | 60.1° |
| C24 | C22 | C23 | H14 | 60.1° | 60.0° |
| C24 | C22 | C23 | H15 | 179.9° | 180.0° |
| C22 | C24 | H16 | H17 | 120.0° | 120.0° |
| C22 | C24 | H16 | H18 | 120.0° | 120.0° |
| C22 | C24 | H17 | H18 | 120.0° | 120.1° |
| C24 | C22 | O25 | H19 | 57.4° | 60.0° |
| N18 | C17 | N16 | N19 | 179.7° | 179.8° |
| N18 | C17 | N19 | H11 | 0.0° | 179.8° |
| N18 | C17 | N19 | H12 | 120.0° | 0.2° |
| C17 | N16 | C15 | H10 | 179.8° | 180.0° |
| N16 | C17 | N19 | H11 | 179.7° | 0.0° |
| N16 | C17 | N19 | H12 | 59.6° | 180.0° |
| C17 | N19 | H11 | H12 | 120.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.8° | 180.0° |
| H1 | C1 | C2 | H5 | 59.8° | 60.0° |
| H2 | C1 | C2 | H4 | 60.2° | 60.1° |
| H2 | C1 | C2 | H5 | 179.8° | 60.0° |
| H3 | C1 | C2 | H4 | 179.8° | 60.0° |
| H3 | C1 | C2 | H5 | 60.2° | NaN° |
| H4 | C2 | N3 | H6 | 89.8° | 120.0° |
| H5 | C2 | N3 | H6 | 150.6° | 120.0° |
| H7 | C7 | C8 | H8 | 1.2° | 0.0° |
| H13 | C23 | H14 | H15 | 120.0° | 120.0° |
| H16 | C24 | H17 | H18 | 120.0° | 120.0° |
