3DW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | N4 | sing | 1.47Å | 1.47Å | |
| C2 | N2 | sing | 1.38Å | 1.35Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.37Å | Aromatic |
| N2 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C11 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | N5 | sing | 1.47Å | 1.48Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | N4 | sing | 1.40Å | 1.37Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| N5 | C21 | sing | 1.47Å | 1.47Å | |
| N5 | C18 | sing | 1.47Å | 1.47Å | |
| N4 | C17 | sing | 1.47Å | 1.47Å | |
| C1 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.47Å | 1.38Å | Aromatic |
| C7 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.31Å | 1.34Å | Aromatic |
| C6 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C9 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C22 | sing | 1.48Å | 1.49Å | |
| C22 | O1 | doub | 1.21Å | 1.25Å | |
| C22 | O2 | sing | 1.35Å | 1.25Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C2 | 117.9° | 122.0° |
| N1 | C3 | C4 | 123.7° | 121.3° |
| N1 | C3 | H6 | 118.1° | 119.4° |
| N1 | C2 | N2 | 127.7° | 131.8° |
| N1 | C2 | C1 | 122.9° | 119.9° |
| C13 | C12 | C11 | 120.3° | 119.9° |
| C12 | C13 | C14 | 121.9° | 120.1° |
| C12 | C13 | H9 | 119.0° | 120.0° |
| C13 | C12 | H10 | 119.9° | 120.0° |
| C12 | C11 | C4 | 123.2° | 120.0° |
| C12 | C11 | C16 | 117.4° | 119.9° |
| C11 | C12 | H10 | 119.8° | 120.1° |
| C3 | C4 | C11 | 119.1° | 120.5° |
| C3 | C4 | C5 | 118.0° | 119.1° |
| C4 | C3 | H6 | 118.1° | 119.4° |
| C13 | C14 | N4 | 123.4° | 119.9° |
| C13 | C14 | C15 | 117.8° | 120.1° |
| C14 | C13 | H9 | 119.1° | 119.9° |
| C19 | C20 | N4 | 109.2° | 109.3° |
| C20 | C19 | N5 | 112.2° | 109.4° |
| C19 | C20 | H11 | 109.5° | 109.5° |
| C19 | C20 | H12 | 109.5° | 109.6° |
| C20 | C19 | H13 | 108.8° | 109.5° |
| C20 | C19 | H14 | 108.8° | 109.5° |
| C20 | N4 | C14 | 118.0° | 111.0° |
| C20 | N4 | C17 | 114.6° | 110.9° |
| N4 | C20 | H11 | 109.5° | 109.5° |
| N4 | C20 | H12 | 109.6° | 109.5° |
| N2 | C2 | C1 | 109.4° | 108.3° |
| C2 | N2 | C7 | 108.8° | 110.5° |
| C2 | N2 | H3 | 125.6° | 124.8° |
| C2 | C1 | C5 | 120.5° | 119.6° |
| C2 | C1 | C6 | 106.4° | 106.5° |
| N2 | C7 | C10 | 133.1° | 133.1° |
| N2 | C7 | C6 | 106.4° | 108.3° |
| C7 | N2 | H3 | 125.6° | 124.7° |
| C11 | C4 | C5 | 122.9° | 120.5° |
| C4 | C11 | C16 | 119.3° | 120.0° |
| C4 | C5 | C1 | 116.9° | 118.1° |
| C4 | C5 | H5 | 121.5° | 120.9° |
| C19 | N5 | C21 | 110.6° | 111.0° |
| C19 | N5 | C18 | 108.5° | 110.9° |
| N5 | C19 | H13 | 108.8° | 109.5° |
| N5 | C19 | H14 | 108.8° | 109.5° |
| C11 | C16 | C15 | 122.3° | 119.9° |
| C11 | C16 | H7 | 118.9° | 120.0° |
| N4 | C14 | C15 | 118.8° | 120.0° |
| C14 | N4 | C17 | 115.0° | 111.0° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C14 | C15 | H8 | 119.9° | 120.0° |
| C21 | N5 | C18 | 109.6° | 111.0° |
| N5 | C21 | H16 | 109.5° | 109.4° |
| N5 | C21 | H17 | 109.5° | 109.5° |
| N5 | C21 | H18 | 109.4° | 109.5° |
| N5 | C18 | C17 | 108.2° | 109.3° |
| N5 | C18 | H19 | 109.8° | 109.5° |
| N5 | C18 | H20 | 109.8° | 109.5° |
| N4 | C17 | C18 | 107.9° | 109.4° |
| N4 | C17 | H21 | 109.9° | 109.5° |
| N4 | C17 | H22 | 109.9° | 109.5° |
| C5 | C1 | C6 | 133.0° | 133.9° |
| C1 | C5 | H5 | 121.6° | 120.9° |
| C1 | C6 | C7 | 108.9° | 106.4° |
| C1 | C6 | C8 | 131.0° | 134.7° |
| C10 | C7 | C6 | 120.5° | 118.5° |
| C7 | C10 | N3 | 119.6° | 120.8° |
| C7 | C10 | H2 | 120.2° | 119.6° |
| C7 | C6 | C8 | 120.1° | 118.9° |
| C17 | C18 | H19 | 109.8° | 109.5° |
| C17 | C18 | H20 | 109.8° | 109.5° |
| C18 | C17 | H21 | 109.9° | 109.5° |
| C18 | C17 | H22 | 109.9° | 109.5° |
| C15 | C16 | H7 | 118.9° | 120.1° |
| C16 | C15 | H8 | 119.9° | 119.9° |
| C10 | N3 | C9 | 121.2° | 122.3° |
| N3 | C10 | H2 | 120.2° | 119.6° |
| C6 | C8 | C9 | 116.9° | 118.6° |
| C6 | C8 | H4 | 121.6° | 120.7° |
| N3 | C9 | C8 | 121.7° | 120.7° |
| N3 | C9 | C22 | 116.5° | 119.7° |
| C8 | C9 | C22 | 121.8° | 119.6° |
| C9 | C8 | H4 | 121.6° | 120.7° |
| C9 | C22 | O1 | 118.2° | 120.0° |
| C9 | C22 | O2 | 118.7° | 120.0° |
| O1 | C22 | O2 | 123.1° | 120.0° |
| C22 | O2 | H1 | 109.5° | 117.0° |
| H11 | C20 | H12 | 109.4° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.5° | 109.4° |
| H16 | C21 | H18 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H21 | C17 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | C4 | H6 | 180.0° | 179.9° |
| C3 | N1 | C2 | N2 | 178.9° | 180.0° |
| C3 | N1 | C2 | C1 | 1.6° | 0.1° |
| N1 | C3 | C4 | C11 | 179.2° | 180.0° |
| N1 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | N1 | C3 | C4 | 1.1° | 0.0° |
| N1 | C2 | N2 | C1 | 179.6° | 179.9° |
| N1 | C2 | N2 | C7 | 179.9° | 180.0° |
| N1 | C2 | C1 | C5 | 1.4° | 0.1° |
| N1 | C2 | C1 | C6 | 179.5° | 180.0° |
| N1 | C2 | N2 | H3 | 0.1° | 0.0° |
| C2 | N1 | C3 | H6 | 178.9° | 179.9° |
| C13 | C12 | C11 | H10 | 180.0° | 179.4° |
| C12 | C13 | C14 | H9 | 180.0° | 179.8° |
| C13 | C12 | C11 | C4 | 179.1° | 179.7° |
| C13 | C12 | C11 | C16 | 2.7° | 0.5° |
| C12 | C13 | C14 | N4 | 178.9° | 179.7° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C11 | C4 | C3 | 18.2° | 179.7° |
| C11 | C12 | C13 | C14 | 1.3° | 0.5° |
| C12 | C11 | C4 | C16 | 176.2° | 179.8° |
| C12 | C11 | C4 | C5 | 163.1° | 0.2° |
| C12 | C11 | C16 | C15 | 3.2° | 0.2° |
| C12 | C11 | C16 | H7 | 176.8° | 179.8° |
| C11 | C12 | C13 | H9 | 178.7° | 179.7° |
| C3 | C4 | C11 | C5 | 178.7° | 180.0° |
| C3 | C4 | C11 | C16 | 158.1° | 0.0° |
| C3 | C4 | C5 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C13 | C14 | N4 | C20 | 10.8° | 123.8° |
| C13 | C14 | N4 | C15 | 178.6° | 180.0° |
| C13 | C14 | N4 | C17 | 129.3° | 0.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C13 | C14 | C15 | H8 | 179.3° | 180.0° |
| C14 | C13 | C12 | H10 | 178.6° | 180.0° |
| C19 | C20 | N4 | H11 | 120.0° | 120.0° |
| C19 | C20 | N4 | H12 | 120.0° | 120.0° |
| C20 | C19 | N5 | H13 | 120.4° | 120.0° |
| C20 | C19 | N5 | H14 | 120.4° | 120.0° |
| C19 | C20 | N4 | C14 | 168.3° | 176.8° |
| C20 | C19 | N5 | C21 | 179.6° | 176.8° |
| C20 | C19 | N5 | C18 | 59.4° | 59.3° |
| C19 | C20 | N4 | C17 | 51.4° | 59.3° |
| C19 | C20 | H11 | H12 | 120.1° | 120.1° |
| C20 | C19 | H13 | H14 | 118.8° | 120.0° |
| N4 | C20 | C19 | N5 | 51.2° | 58.4° |
| C20 | N4 | C14 | C17 | 140.1° | 123.8° |
| C20 | N4 | C14 | C15 | 170.6° | 56.2° |
| C20 | N4 | C17 | C18 | 57.9° | 59.3° |
| N4 | C20 | H11 | H12 | 120.1° | 120.0° |
| N4 | C20 | C19 | H13 | 171.6° | 178.4° |
| N4 | C20 | C19 | H14 | 69.2° | 61.6° |
| C20 | N4 | C17 | H21 | 177.6° | 179.3° |
| C20 | N4 | C17 | H22 | 61.9° | 60.6° |
| C2 | N2 | C7 | H3 | 180.0° | 180.0° |
| N2 | C2 | C1 | C5 | 179.0° | 180.0° |
| N2 | C2 | C1 | C6 | 0.9° | 0.1° |
| C2 | N2 | C7 | C10 | 178.0° | 180.0° |
| C2 | N2 | C7 | C6 | 0.1° | 0.0° |
| C1 | C2 | N2 | C7 | 0.5° | 0.1° |
| C2 | C1 | C5 | C4 | 0.7° | 0.1° |
| C2 | C1 | C5 | C6 | 177.5° | 179.8° |
| C2 | C1 | C6 | C7 | 0.9° | 0.1° |
| C2 | C1 | C6 | C8 | 178.2° | 179.7° |
| C1 | C2 | N2 | H3 | 179.5° | 179.9° |
| C2 | C1 | C5 | H5 | 179.3° | 180.0° |
| N2 | C7 | C6 | C1 | 0.6° | 0.0° |
| N2 | C7 | C10 | C6 | 177.7° | 179.9° |
| N2 | C7 | C10 | N3 | 178.0° | 179.9° |
| N2 | C7 | C6 | C8 | 178.6° | 179.8° |
| N2 | C7 | C10 | H2 | 2.0° | 0.1° |
| C11 | C4 | C5 | C1 | 178.9° | 180.0° |
| C4 | C11 | C16 | C15 | 179.7° | 180.0° |
| C11 | C4 | C5 | H5 | 1.1° | 0.0° |
| C11 | C4 | C3 | H6 | 0.8° | 0.0° |
| C4 | C11 | C16 | H7 | 0.3° | 0.0° |
| C4 | C11 | C12 | H10 | 0.9° | 0.2° |
| C5 | C4 | C11 | C16 | 20.7° | 180.0° |
| C4 | C5 | C1 | H5 | 180.0° | 180.0° |
| C4 | C5 | C1 | C6 | 178.1° | 179.9° |
| C5 | C4 | C3 | H6 | 179.6° | 179.9° |
| C19 | N5 | C21 | C18 | 119.6° | 123.8° |
| C19 | N5 | C18 | C17 | 64.8° | 59.3° |
| N5 | C19 | C20 | H11 | 171.1° | 61.6° |
| N5 | C19 | C20 | H12 | 68.8° | 178.4° |
| N5 | C19 | H13 | H14 | 118.8° | 120.1° |
| C19 | N5 | C21 | H16 | 180.0° | 60.0° |
| C19 | N5 | C21 | H17 | 60.0° | 180.0° |
| C19 | N5 | C21 | H18 | 60.0° | 60.0° |
| C19 | N5 | C18 | H19 | 175.4° | 179.3° |
| C19 | N5 | C18 | H20 | 55.0° | 60.7° |
| C11 | C16 | C15 | C14 | 2.2° | 0.0° |
| C11 | C16 | C15 | H7 | 180.0° | 180.0° |
| C11 | C16 | C15 | H8 | 177.8° | 180.0° |
| C16 | C11 | C12 | H10 | 177.2° | 180.0° |
| C14 | N4 | C17 | C18 | 160.6° | 176.8° |
| N4 | C14 | C15 | C16 | 179.3° | 180.0° |
| N4 | C14 | C15 | H8 | 0.7° | 0.0° |
| N4 | C14 | C13 | H9 | 1.2° | 0.0° |
| C14 | N4 | C20 | H11 | 48.4° | 63.2° |
| C14 | N4 | C20 | H12 | 71.7° | 56.8° |
| C14 | N4 | C17 | H21 | 40.9° | 56.9° |
| C14 | N4 | C17 | H22 | 79.6° | 63.2° |
| C15 | C14 | N4 | C17 | 49.3° | 180.0° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | H7 | 177.8° | 179.9° |
| C15 | C14 | C13 | H9 | 179.8° | 180.0° |
| C21 | N5 | C18 | C17 | 174.4° | 176.8° |
| C21 | N5 | C19 | H13 | 60.0° | 56.8° |
| C21 | N5 | C19 | H14 | 59.2° | 63.2° |
| N5 | C21 | H16 | H17 | 120.0° | 120.0° |
| N5 | C21 | H16 | H18 | 120.0° | 120.0° |
| N5 | C21 | H17 | H18 | 120.0° | 120.0° |
| C21 | N5 | C18 | H19 | 54.5° | 56.8° |
| C21 | N5 | C18 | H20 | 65.8° | 63.2° |
| N5 | C18 | C17 | N4 | 63.2° | 58.4° |
| N5 | C18 | C17 | H19 | 119.8° | 120.0° |
| N5 | C18 | C17 | H20 | 119.8° | 119.9° |
| C18 | N5 | C19 | H13 | 179.8° | 179.3° |
| C18 | N5 | C19 | H14 | 61.0° | 60.6° |
| C18 | N5 | C21 | H16 | 60.4° | 63.8° |
| C18 | N5 | C21 | H17 | 179.6° | 56.2° |
| C18 | N5 | C21 | H18 | 59.6° | 176.2° |
| N5 | C18 | H19 | H20 | 120.6° | 120.0° |
| N5 | C18 | C17 | H21 | 177.0° | 178.4° |
| N5 | C18 | C17 | H22 | 56.6° | 61.6° |
| N4 | C17 | C18 | H21 | 119.8° | 120.0° |
| N4 | C17 | C18 | H22 | 119.8° | 120.0° |
| C17 | N4 | C20 | H11 | 171.4° | 60.7° |
| C17 | N4 | C20 | H12 | 68.6° | 179.3° |
| N4 | C17 | C18 | H19 | 177.0° | 178.4° |
| N4 | C17 | C18 | H20 | 56.6° | 61.6° |
| N4 | C17 | H21 | H22 | 120.8° | 120.0° |
| C5 | C1 | C6 | C7 | 178.7° | 179.9° |
| C5 | C1 | C6 | C8 | 0.4° | 0.1° |
| C1 | C6 | C7 | C10 | 178.9° | 179.9° |
| C1 | C6 | C7 | C8 | 179.2° | 179.8° |
| C1 | C6 | C8 | C9 | 179.1° | 179.8° |
| C1 | C6 | C8 | H4 | 0.9° | 0.1° |
| C6 | C1 | C5 | H5 | 1.8° | 0.1° |
| C7 | C10 | N3 | H2 | 180.0° | 180.0° |
| C10 | C7 | C6 | C8 | 0.3° | 0.3° |
| C7 | C10 | N3 | C9 | 0.1° | 0.1° |
| C10 | C7 | N2 | H3 | 2.0° | 0.0° |
| C6 | C7 | C10 | N3 | 0.3° | 0.0° |
| C7 | C6 | C8 | C9 | 0.1° | 0.5° |
| C6 | C7 | C10 | H2 | 179.7° | 180.0° |
| C6 | C7 | N2 | H3 | 179.9° | 180.0° |
| C7 | C6 | C8 | H4 | 179.9° | 179.8° |
| C17 | C18 | H19 | H20 | 120.5° | 120.1° |
| C18 | C17 | H21 | H22 | 120.7° | 120.0° |
| C10 | N3 | C9 | C8 | 0.6° | 0.2° |
| C10 | N3 | C9 | C22 | 179.6° | 180.0° |
| C6 | C8 | C9 | N3 | 0.5° | 0.5° |
| C6 | C8 | C9 | H4 | 180.0° | 179.7° |
| C6 | C8 | C9 | C22 | 179.5° | 179.7° |
| N3 | C9 | C8 | C22 | 179.0° | 179.8° |
| N3 | C9 | C22 | O1 | 1.8° | 180.0° |
| N3 | C9 | C22 | O2 | 178.0° | 0.1° |
| C9 | N3 | C10 | H2 | 179.9° | 180.0° |
| N3 | C9 | C8 | H4 | 179.5° | 179.8° |
| C8 | C9 | C22 | O1 | 179.2° | 0.3° |
| C8 | C9 | C22 | O2 | 1.1° | 179.7° |
| C9 | C22 | O1 | O2 | 179.7° | 180.0° |
| C9 | C22 | O2 | H1 | 179.7° | 180.0° |
| C22 | C9 | C8 | H4 | 0.5° | 0.0° |
| O1 | C22 | O2 | H1 | 0.0° | 0.0° |
| H7 | C16 | C15 | H8 | 2.3° | 0.0° |
| H9 | C13 | C12 | H10 | 1.3° | 0.3° |
| H11 | C20 | C19 | H13 | 68.5° | 58.5° |
| H11 | C20 | C19 | H14 | 50.7° | 178.5° |
| H12 | C20 | C19 | H13 | 51.6° | 61.6° |
| H12 | C20 | C19 | H14 | 170.8° | 58.4° |
| H16 | C21 | H17 | H18 | 120.0° | 120.0° |
| H19 | C18 | C17 | H21 | 57.2° | 61.6° |
| H19 | C18 | C17 | H22 | 63.2° | 58.4° |
| H20 | C18 | C17 | H21 | 63.1° | 58.4° |
| H20 | C18 | C17 | H22 | 176.4° | 178.5° |
