3BD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O1 | doub | 1.22Å | 1.23Å | |
| C12 | C2 | sing | 1.47Å | 1.50Å | |
| C12 | N5 | sing | 1.35Å | 1.38Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | N6 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C11 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.51Å | 1.55Å | |
| C14 | N7 | sing | 1.47Å | 1.48Å | |
| C15 | N7 | sing | 1.47Å | 1.49Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| N3 | C4 | doub | 1.34Å | 1.35Å | Aromatic |
| N3 | C7 | sing | 1.31Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | N1 | doub | 1.32Å | 1.39Å | Aromatic |
| C1 | N4 | sing | 1.38Å | 1.40Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C7 | N2 | doub | 1.32Å | 1.38Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.45Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.42Å | |
| N6 | C16 | sing | 1.47Å | 1.49Å | |
| N7 | C17 | sing | 1.38Å | 1.43Å | |
| C17 | N8 | doub | 1.32Å | 1.38Å | Aromatic |
| C17 | N9 | sing | 1.32Å | 1.38Å | Aromatic |
| N8 | C18 | sing | 1.32Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | N9 | doub | 1.32Å | 1.37Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N5 | HN5A | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C12 | C2 | 120.5° | 120.0° |
| O1 | C12 | N5 | 124.2° | 120.0° |
| C2 | C12 | N5 | 115.3° | 120.0° |
| C12 | C2 | C1 | 122.7° | 120.4° |
| C12 | C2 | C3 | 119.9° | 120.4° |
| C12 | N5 | HN5 | 109.9° | 120.0° |
| C12 | N5 | HN5A | 125.1° | 120.0° |
| C14 | C13 | N6 | 108.6° | 109.4° |
| C13 | C14 | N7 | 109.1° | 109.4° |
| C14 | C13 | H13 | 109.7° | 109.5° |
| C14 | C13 | H13A | 110.0° | 109.5° |
| C13 | C14 | H14 | 109.6° | 109.5° |
| C13 | C14 | H14A | 109.7° | 109.4° |
| C13 | N6 | C6 | 114.2° | 111.0° |
| C13 | N6 | C16 | 110.5° | 110.9° |
| N6 | C13 | H13 | 109.8° | 109.5° |
| N6 | C13 | H13A | 110.0° | 109.5° |
| C9 | C8 | C10 | 107.7° | 109.5° |
| C9 | C8 | C11 | 107.7° | 109.5° |
| C9 | C8 | C7 | 112.5° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H9A | 109.4° | 109.5° |
| C8 | C9 | H9B | 109.4° | 109.5° |
| C10 | C8 | C11 | 108.9° | 109.4° |
| C10 | C8 | C7 | 109.4° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H10A | 109.5° | 109.5° |
| C8 | C10 | H10B | 109.5° | 109.4° |
| C11 | C8 | C7 | 110.6° | 109.5° |
| C8 | C11 | H11 | 109.5° | 109.4° |
| C8 | C11 | H11A | 109.5° | 109.4° |
| C8 | C11 | H11B | 109.5° | 109.5° |
| C8 | C7 | N3 | 117.7° | 118.4° |
| C8 | C7 | N2 | 120.0° | 118.5° |
| C14 | N7 | C15 | 115.0° | 110.9° |
| C14 | N7 | C17 | 112.6° | 111.0° |
| N7 | C14 | H14 | 109.6° | 109.5° |
| N7 | C14 | H14A | 109.7° | 109.5° |
| N7 | C15 | C16 | 109.5° | 109.4° |
| C15 | N7 | C17 | 113.3° | 111.0° |
| N7 | C15 | H15 | 109.5° | 109.5° |
| N7 | C15 | H15A | 109.5° | 109.5° |
| C15 | C16 | N6 | 108.3° | 109.4° |
| C16 | C15 | H15 | 109.5° | 109.5° |
| C16 | C15 | H15A | 109.4° | 109.5° |
| C15 | C16 | H16 | 109.9° | 109.4° |
| C15 | C16 | H16A | 110.1° | 109.5° |
| C4 | N3 | C7 | 120.2° | 120.6° |
| N3 | C4 | N1 | 117.1° | 121.4° |
| N3 | C4 | C5 | 121.6° | 118.3° |
| N3 | C7 | N2 | 122.3° | 123.1° |
| C2 | C1 | N1 | 120.1° | 121.4° |
| C2 | C1 | N4 | 122.0° | 119.3° |
| C1 | C2 | C3 | 117.3° | 119.3° |
| N1 | C1 | N4 | 117.8° | 119.3° |
| C1 | N1 | C4 | 122.4° | 121.5° |
| C1 | N4 | HN4 | 109.5° | 120.0° |
| C1 | N4 | HN4A | 109.5° | 120.1° |
| C2 | C3 | C5 | 122.4° | 118.0° |
| C2 | C3 | H3 | 118.8° | 121.0° |
| C3 | C5 | C4 | 116.4° | 119.6° |
| C3 | C5 | C6 | 126.7° | 121.9° |
| C5 | C3 | H3 | 118.8° | 121.0° |
| N1 | C4 | C5 | 121.3° | 120.3° |
| C4 | C5 | C6 | 116.9° | 118.5° |
| C7 | N2 | C6 | 118.8° | 121.3° |
| N2 | C6 | C5 | 120.2° | 118.2° |
| N2 | C6 | N6 | 119.8° | 120.9° |
| C5 | C6 | N6 | 120.0° | 120.9° |
| C6 | N6 | C16 | 114.7° | 111.0° |
| N6 | C16 | H16 | 109.9° | 109.5° |
| N6 | C16 | H16A | 110.1° | 109.5° |
| N7 | C17 | N8 | 119.8° | 119.2° |
| N7 | C17 | N9 | 119.8° | 119.2° |
| N8 | C17 | N9 | 120.4° | 121.6° |
| C17 | N8 | C18 | 118.5° | 120.7° |
| C17 | N9 | C20 | 118.8° | 120.7° |
| N8 | C18 | C19 | 124.0° | 119.2° |
| N8 | C18 | H18 | 118.0° | 120.4° |
| C18 | C19 | C20 | 114.6° | 118.6° |
| C19 | C18 | H18 | 118.0° | 120.4° |
| C18 | C19 | H19 | 122.7° | 120.7° |
| C19 | C20 | N9 | 123.7° | 119.2° |
| C20 | C19 | H19 | 122.7° | 120.7° |
| C19 | C20 | H20 | 118.2° | 120.4° |
| N9 | C20 | H20 | 118.1° | 120.4° |
| H13 | C13 | H13A | 108.8° | 109.4° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.4° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.4° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.4° |
| H11 | C11 | H11A | 109.4° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.6° |
| H14 | C14 | H14A | 109.2° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| HN4 | N4 | HN4A | 109.5° | 119.9° |
| HN5 | N5 | HN5A | 125.0° | 120.0° |
| H16 | C16 | H16A | 108.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C12 | C2 | N5 | 179.8° | 179.7° |
| O1 | C12 | C2 | C1 | 11.5° | 5.9° |
| O1 | C12 | C2 | C3 | 168.5° | 174.0° |
| O1 | C12 | N5 | HN5 | 0.1° | 0.1° |
| O1 | C12 | N5 | HN5A | 179.9° | 180.0° |
| C12 | C2 | C1 | C3 | 180.0° | 180.0° |
| C12 | C2 | C1 | N1 | 180.0° | 180.0° |
| C12 | C2 | C1 | N4 | 0.0° | 0.1° |
| C12 | C2 | C3 | C5 | 179.9° | 180.0° |
| C12 | C2 | C3 | H3 | 0.1° | 0.0° |
| C2 | C12 | N5 | HN5 | 179.9° | 179.7° |
| C2 | C12 | N5 | HN5A | 0.0° | 0.4° |
| N5 | C12 | C2 | C1 | 168.6° | 174.4° |
| N5 | C12 | C2 | C3 | 11.3° | 5.6° |
| C12 | N5 | HN5 | HN5A | 180.0° | 179.9° |
| C14 | C13 | N6 | H13 | 120.0° | 120.0° |
| C14 | C13 | N6 | H13A | 120.4° | 120.0° |
| C13 | C14 | N7 | H14 | 120.0° | 120.0° |
| C13 | C14 | N7 | H14A | 120.2° | 119.9° |
| C13 | C14 | N7 | C15 | 54.3° | 59.3° |
| C14 | C13 | N6 | C6 | 164.7° | 176.8° |
| C14 | C13 | N6 | C16 | 64.2° | 59.3° |
| C13 | C14 | N7 | C17 | 173.9° | 176.9° |
| C14 | C13 | H13 | H13A | 120.3° | 120.0° |
| C13 | C14 | H14 | H14A | 120.2° | 120.0° |
| N6 | C13 | C14 | N7 | 57.4° | 58.4° |
| C13 | N6 | C16 | C15 | 63.0° | 59.3° |
| C13 | N6 | C6 | N2 | 24.4° | 64.9° |
| C13 | N6 | C6 | C5 | 154.9° | 115.0° |
| C13 | N6 | C6 | C16 | 129.0° | 123.8° |
| N6 | C13 | H13 | H13A | 120.4° | 120.1° |
| N6 | C13 | C14 | H14 | 177.4° | 178.4° |
| N6 | C13 | C14 | H14A | 62.8° | 61.6° |
| C13 | N6 | C16 | H16 | 57.0° | 60.6° |
| C13 | N6 | C16 | H16A | 176.5° | 179.3° |
| C9 | C8 | C10 | C11 | 116.5° | 120.0° |
| C9 | C8 | C10 | C7 | 122.5° | 120.0° |
| C9 | C8 | C11 | C7 | 123.3° | 120.0° |
| C9 | C8 | C7 | N3 | 177.5° | 0.0° |
| C9 | C8 | C7 | N2 | 2.6° | 180.0° |
| C8 | C9 | H9 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9B | 120.0° | 120.0° |
| C8 | C9 | H9A | H9B | 120.0° | 120.1° |
| C9 | C8 | C10 | H10 | 78.6° | 60.0° |
| C9 | C8 | C10 | H10A | 41.4° | 180.0° |
| C9 | C8 | C10 | H10B | 161.4° | 60.0° |
| C9 | C8 | C11 | H11 | 6.6° | 60.0° |
| C9 | C8 | C11 | H11A | 113.4° | 180.0° |
| C9 | C8 | C11 | H11B | 126.6° | 59.9° |
| C10 | C8 | C11 | C7 | 120.2° | 120.0° |
| C10 | C8 | C7 | N3 | 62.8° | 120.0° |
| C10 | C8 | C7 | N2 | 117.1° | 60.0° |
| C10 | C8 | C9 | H9 | 66.5° | 60.0° |
| C10 | C8 | C9 | H9A | 53.5° | 180.0° |
| C10 | C8 | C9 | H9B | 173.5° | 59.9° |
| C8 | C10 | H10 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10B | 120.0° | 120.0° |
| C8 | C10 | H10A | H10B | 120.0° | 120.0° |
| C10 | C8 | C11 | H11 | 123.1° | 180.0° |
| C10 | C8 | C11 | H11A | 3.1° | 60.1° |
| C10 | C8 | C11 | H11B | 116.9° | 60.0° |
| C11 | C8 | C7 | N3 | 57.1° | 120.0° |
| C11 | C8 | C7 | N2 | 123.0° | 59.9° |
| C11 | C8 | C9 | H9 | 176.3° | 179.9° |
| C11 | C8 | C9 | H9A | 63.7° | 60.0° |
| C11 | C8 | C9 | H9B | 56.2° | 60.0° |
| C11 | C8 | C10 | H10 | 37.9° | 60.0° |
| C11 | C8 | C10 | H10A | 157.9° | 60.0° |
| C11 | C8 | C10 | H10B | 82.1° | 180.0° |
| C8 | C11 | H11 | H11A | 120.0° | 119.9° |
| C8 | C11 | H11 | H11B | 120.0° | 120.0° |
| C8 | C11 | H11A | H11B | 120.0° | 120.0° |
| C8 | C7 | N3 | C4 | 179.4° | 180.0° |
| C8 | C7 | N3 | N2 | 179.9° | 179.9° |
| C8 | C7 | N2 | C6 | 179.7° | 180.0° |
| C7 | C8 | C9 | H9 | 54.1° | 60.0° |
| C7 | C8 | C9 | H9A | 174.1° | 60.0° |
| C7 | C8 | C9 | H9B | 65.9° | 179.9° |
| C7 | C8 | C10 | H10 | 158.9° | 180.0° |
| C7 | C8 | C10 | H10A | 81.2° | 60.0° |
| C7 | C8 | C10 | H10B | 38.9° | 60.0° |
| C7 | C8 | C11 | H11 | 116.7° | 60.0° |
| C7 | C8 | C11 | H11A | 123.3° | 59.9° |
| C7 | C8 | C11 | H11B | 3.3° | 180.0° |
| C14 | N7 | C15 | C17 | 131.5° | 123.9° |
| C14 | N7 | C15 | C16 | 53.6° | 59.3° |
| C14 | N7 | C17 | N8 | 160.5° | 180.0° |
| C14 | N7 | C17 | N9 | 20.0° | 0.3° |
| N7 | C14 | C13 | H13 | 177.4° | 178.4° |
| N7 | C14 | C13 | H13A | 63.0° | 61.6° |
| N7 | C14 | H14 | H14A | 120.1° | 120.1° |
| C14 | N7 | C15 | H15 | 173.6° | 179.3° |
| C14 | N7 | C15 | H15A | 66.4° | 60.7° |
| N7 | C15 | C16 | H15 | 120.0° | 120.0° |
| N7 | C15 | C16 | H15A | 120.0° | 119.9° |
| N7 | C15 | C16 | N6 | 55.6° | 58.4° |
| C15 | N7 | C17 | N8 | 27.9° | 56.2° |
| C15 | N7 | C17 | N9 | 152.6° | 124.1° |
| C15 | N7 | C14 | H14 | 174.3° | 179.3° |
| C15 | N7 | C14 | H14A | 65.9° | 60.6° |
| N7 | C15 | H15 | H15A | 120.0° | 120.0° |
| N7 | C15 | C16 | H16 | 64.4° | 61.6° |
| N7 | C15 | C16 | H16A | 176.1° | 178.3° |
| C15 | C16 | N6 | C6 | 166.1° | 176.8° |
| C15 | C16 | N6 | H16 | 120.0° | 119.9° |
| C15 | C16 | N6 | H16A | 120.5° | 120.0° |
| C16 | C15 | N7 | C17 | 174.9° | 176.9° |
| C16 | C15 | H15 | H15A | 120.0° | 120.1° |
| C15 | C16 | H16 | H16A | 120.5° | 120.0° |
| N3 | C4 | N1 | C1 | 179.5° | 179.9° |
| N3 | C4 | C5 | C3 | 179.5° | 179.9° |
| N3 | C4 | N1 | C5 | 179.7° | 179.9° |
| C4 | N3 | C7 | N2 | 0.6° | 0.1° |
| N3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C7 | N3 | C4 | N1 | 179.4° | 180.0° |
| C7 | N3 | C4 | C5 | 0.3° | 0.1° |
| N3 | C7 | N2 | C6 | 0.4° | 0.0° |
| C2 | C1 | N1 | N4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C5 | 0.0° | 0.0° |
| C2 | C1 | N1 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | N4 | HN4 | 125.5° | 5.6° |
| C2 | C1 | N4 | HN4A | 114.5° | 174.4° |
| N1 | C1 | C2 | C3 | 0.0° | 0.1° |
| C1 | N1 | C4 | C5 | 0.2° | 0.0° |
| N1 | C1 | N4 | HN4 | 54.5° | 174.5° |
| N1 | C1 | N4 | HN4A | 65.5° | 5.5° |
| N4 | C1 | C2 | C3 | 179.9° | 179.9° |
| N4 | C1 | N1 | C4 | 179.8° | 179.9° |
| C1 | N4 | HN4 | HN4A | 120.0° | 180.0° |
| C2 | C3 | C5 | H3 | 180.0° | 180.0° |
| C2 | C3 | C5 | C4 | 0.0° | 0.0° |
| C2 | C3 | C5 | C6 | 179.8° | 180.0° |
| C3 | C5 | C4 | N1 | 0.1° | 0.0° |
| C3 | C5 | C4 | C6 | 179.8° | 180.0° |
| C3 | C5 | C6 | N2 | 179.3° | 180.0° |
| C3 | C5 | C6 | N6 | 0.1° | 0.1° |
| N1 | C4 | C5 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | N2 | 0.5° | 0.1° |
| C4 | C5 | C6 | N6 | 179.8° | 180.0° |
| C4 | C5 | C3 | H3 | 180.0° | 180.0° |
| C7 | N2 | C6 | C5 | 0.2° | 0.0° |
| C7 | N2 | C6 | N6 | 179.4° | 179.9° |
| N2 | C6 | C5 | N6 | 179.2° | 179.9° |
| N2 | C6 | N6 | C16 | 104.6° | 58.9° |
| C5 | C6 | N6 | C16 | 76.1° | 121.2° |
| C6 | C5 | C3 | H3 | 0.2° | 0.0° |
| C6 | N6 | C13 | H13 | 44.7° | 56.8° |
| C6 | N6 | C13 | H13A | 74.9° | 63.2° |
| C6 | N6 | C16 | H16 | 73.9° | 63.3° |
| C6 | N6 | C16 | H16A | 45.7° | 56.8° |
| C16 | N6 | C13 | H13 | 175.8° | 179.3° |
| C16 | N6 | C13 | H13A | 56.2° | 60.7° |
| N6 | C16 | C15 | H15 | 175.6° | 178.4° |
| N6 | C16 | C15 | H15A | 64.4° | 61.6° |
| N6 | C16 | H16 | H16A | 120.5° | 120.1° |
| N7 | C17 | N8 | N9 | 179.5° | 179.7° |
| N7 | C17 | N8 | C18 | 179.5° | 180.0° |
| N7 | C17 | N9 | C20 | 179.5° | 179.7° |
| C17 | N7 | C14 | H14 | 53.9° | 56.8° |
| C17 | N7 | C14 | H14A | 66.0° | 63.2° |
| C17 | N7 | C15 | H15 | 54.9° | 56.8° |
| C17 | N7 | C15 | H15A | 65.1° | 63.2° |
| C17 | N8 | C18 | C19 | 0.0° | 0.0° |
| N8 | C17 | N9 | C20 | 0.0° | 0.6° |
| C17 | N8 | C18 | H18 | 180.0° | 180.0° |
| N9 | C17 | N8 | C18 | 0.0° | 0.3° |
| C17 | N9 | C20 | C19 | 0.1° | 0.5° |
| C17 | N9 | C20 | H20 | 179.9° | 179.7° |
| N8 | C18 | C19 | H18 | 180.0° | 180.0° |
| N8 | C18 | C19 | C20 | 0.1° | 0.0° |
| N8 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | N9 | 0.1° | 0.2° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C20 | N9 | H20 | 180.0° | 179.8° |
| C20 | C19 | C18 | H18 | 179.9° | 180.0° |
| N9 | C20 | C19 | H19 | 179.9° | 179.7° |
| H13 | C13 | C14 | H14 | 62.6° | 61.6° |
| H13 | C13 | C14 | H14A | 57.3° | 58.5° |
| H13A | C13 | C14 | H14 | 57.0° | 58.4° |
| H13A | C13 | C14 | H14A | 176.9° | 178.4° |
| H9 | C9 | H9A | H9B | 120.0° | 119.9° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.1° |
| H15 | C15 | C16 | H16 | 55.6° | 58.4° |
| H15 | C15 | C16 | H16A | 63.9° | 61.7° |
| H15A | C15 | C16 | H16 | 175.6° | 178.5° |
| H15A | C15 | C16 | H16A | 56.1° | 58.4° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
