NUC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N4 | sing | 1.46Å | 1.49Å | |
| O1 | C1 | doub | 1.22Å | 1.26Å | |
| N4 | C1 | sing | 1.35Å | 1.38Å | |
| N4 | C14 | sing | 1.47Å | 1.50Å | |
| C1 | C2 | sing | 1.46Å | 1.47Å | |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.35Å | 1.36Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | doub | 1.34Å | 1.36Å | Aromatic |
| C16 | C18 | sing | 1.47Å | 1.41Å | Aromatic |
| C15 | O3 | sing | 1.34Å | 1.36Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C23 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.31Å | 1.35Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| O3 | C23 | sing | 1.35Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | C6 | doub | 1.34Å | 1.32Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.37Å | 1.38Å | |
| C11 | C10 | sing | 1.49Å | 1.53Å | |
| N2 | C7 | sing | 1.30Å | 1.36Å | |
| C10 | C9 | sing | 1.50Å | 1.55Å | |
| C8 | C7 | sing | 1.49Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | N3 | sing | 1.47Å | 1.48Å | |
| C7 | O2 | doub | 1.21Å | 1.22Å | |
| N3 | H1 | sing | 1.01Å | 1.00Å | |
| N3 | H2 | sing | 1.01Å | 1.00Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C3 | H21 | sing | 1.08Å | 1.08Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| N2 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N4 | C1 | 119.2° | 120.0° |
| C13 | N4 | C14 | 117.2° | 120.0° |
| N4 | C13 | H9 | 109.5° | 109.5° |
| N4 | C13 | H10 | 109.4° | 109.4° |
| N4 | C13 | H11 | 109.5° | 109.4° |
| O1 | C1 | N4 | 116.2° | 120.0° |
| O1 | C1 | C2 | 122.7° | 120.0° |
| C1 | N4 | C14 | 121.6° | 120.0° |
| N4 | C1 | C2 | 121.1° | 120.0° |
| N4 | C14 | C15 | 105.2° | 109.5° |
| N4 | C14 | H12 | 110.5° | 109.4° |
| N4 | C14 | H13 | 110.5° | 109.5° |
| C1 | C2 | C3 | 122.3° | 120.0° |
| C1 | C2 | H4 | 118.9° | 120.0° |
| C17 | C16 | C15 | 128.2° | 126.9° |
| C17 | C16 | C18 | 124.8° | 126.9° |
| C16 | C17 | H14 | 109.5° | 109.5° |
| C16 | C17 | H15 | 109.5° | 109.5° |
| C16 | C17 | H16 | 109.5° | 109.5° |
| C2 | C3 | C4 | 127.9° | 120.0° |
| C3 | C2 | H4 | 118.9° | 120.0° |
| C2 | C3 | H21 | 116.0° | 120.0° |
| C14 | C15 | C16 | 133.4° | 125.0° |
| C14 | C15 | O3 | 116.6° | 124.9° |
| C15 | C14 | H12 | 110.5° | 109.4° |
| C15 | C14 | H13 | 110.5° | 109.6° |
| C3 | C4 | C5 | 122.2° | 120.8° |
| C3 | C4 | C12 | 119.0° | 120.9° |
| C4 | C3 | H21 | 116.0° | 119.9° |
| C15 | C16 | C18 | 107.0° | 106.2° |
| C16 | C15 | O3 | 110.0° | 110.1° |
| C16 | C18 | C19 | 134.8° | 134.4° |
| C16 | C18 | C23 | 106.4° | 105.5° |
| C15 | O3 | C23 | 107.5° | 110.9° |
| C19 | C18 | C23 | 118.8° | 120.2° |
| C18 | C19 | C20 | 118.7° | 119.6° |
| C18 | C19 | H17 | 120.6° | 120.2° |
| C18 | C23 | O3 | 109.0° | 107.2° |
| C18 | C23 | C22 | 123.6° | 119.3° |
| C4 | C5 | N1 | 120.8° | 119.9° |
| C5 | C4 | C12 | 118.8° | 118.2° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C5 | N1 | C6 | 119.5° | 123.5° |
| N1 | C5 | H5 | 119.6° | 120.0° |
| C19 | C20 | C21 | 121.7° | 120.3° |
| C20 | C19 | H17 | 120.7° | 120.2° |
| C19 | C20 | H18 | 119.1° | 119.8° |
| C4 | C12 | C11 | 119.7° | 119.8° |
| C4 | C12 | H8 | 120.2° | 120.1° |
| O3 | C23 | C22 | 127.4° | 133.4° |
| C23 | C22 | C21 | 117.2° | 119.9° |
| C23 | C22 | H20 | 121.4° | 120.0° |
| C20 | C21 | C22 | 120.1° | 120.7° |
| C21 | C20 | H18 | 119.2° | 119.9° |
| C20 | C21 | H19 | 119.9° | 119.6° |
| N1 | C6 | C11 | 124.7° | 119.4° |
| N1 | C6 | N2 | 113.2° | 114.5° |
| C22 | C21 | H19 | 120.0° | 119.6° |
| C21 | C22 | H20 | 121.4° | 120.0° |
| C12 | C11 | C6 | 116.6° | 119.1° |
| C12 | C11 | C10 | 121.9° | 115.6° |
| C11 | C12 | H8 | 120.2° | 120.1° |
| C11 | C6 | N2 | 122.2° | 126.1° |
| C6 | C11 | C10 | 121.5° | 125.3° |
| C6 | N2 | C7 | 121.7° | 136.4° |
| C6 | N2 | H25 | 119.2° | 111.8° |
| C11 | C10 | C9 | 113.2° | 115.7° |
| C11 | C10 | H6 | 108.5° | 108.2° |
| C11 | C10 | H7 | 108.5° | 108.0° |
| N2 | C7 | C8 | 120.9° | 127.3° |
| N2 | C7 | O2 | 118.5° | 116.3° |
| C7 | N2 | H25 | 119.2° | 111.8° |
| C10 | C9 | C8 | 111.1° | 113.4° |
| C9 | C10 | H6 | 108.5° | 108.3° |
| C9 | C10 | H7 | 108.5° | 108.2° |
| C10 | C9 | H23 | 109.1° | 108.7° |
| C10 | C9 | H24 | 109.0° | 108.7° |
| C7 | C8 | C9 | 115.7° | 111.9° |
| C7 | C8 | N3 | 107.2° | 109.0° |
| C8 | C7 | O2 | 120.6° | 116.4° |
| C7 | C8 | H22 | 108.3° | 109.0° |
| C9 | C8 | N3 | 107.9° | 109.0° |
| C9 | C8 | H22 | 108.4° | 109.0° |
| C8 | C9 | H23 | 109.0° | 108.7° |
| C8 | C9 | H24 | 109.1° | 108.7° |
| C8 | N3 | H1 | 109.5° | 111.0° |
| C8 | N3 | H2 | 109.5° | 111.0° |
| N3 | C8 | H22 | 109.2° | 108.9° |
| H1 | N3 | H2 | 109.4° | 111.0° |
| H6 | C10 | H7 | 109.5° | 108.1° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H11 | 109.4° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.4° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.4° |
| H14 | C17 | H16 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
| H23 | C9 | H24 | 109.5° | 108.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N4 | C1 | O1 | 14.7° | 174.8° |
| C13 | N4 | C1 | C14 | 163.4° | 180.0° |
| C13 | N4 | C1 | C2 | 162.4° | 5.1° |
| C13 | N4 | C14 | C15 | 75.6° | 95.0° |
| N4 | C13 | H9 | H10 | 120.0° | 120.0° |
| N4 | C13 | H9 | H11 | 120.0° | 120.0° |
| N4 | C13 | H10 | H11 | 120.0° | 119.9° |
| C13 | N4 | C14 | H12 | 43.7° | 25.0° |
| C13 | N4 | C14 | H13 | 165.1° | 145.0° |
| O1 | C1 | N4 | C2 | 177.1° | 179.9° |
| O1 | C1 | N4 | C14 | 178.0° | 5.2° |
| O1 | C1 | C2 | C3 | 1.7° | 0.1° |
| O1 | C1 | C2 | H4 | 178.3° | 180.0° |
| N4 | C1 | C2 | C3 | 175.2° | 180.0° |
| C1 | N4 | C14 | C15 | 88.1° | 85.0° |
| N4 | C1 | C2 | H4 | 4.8° | 0.1° |
| C1 | N4 | C13 | H9 | 180.0° | 90.0° |
| C1 | N4 | C13 | H10 | 60.0° | 150.0° |
| C1 | N4 | C13 | H11 | 60.0° | 30.1° |
| C1 | N4 | C14 | H12 | 152.6° | 155.1° |
| C1 | N4 | C14 | H13 | 31.2° | 35.1° |
| C14 | N4 | C1 | C2 | 1.0° | 174.8° |
| N4 | C14 | C15 | H12 | 119.3° | 119.9° |
| N4 | C14 | C15 | H13 | 119.3° | 120.0° |
| N4 | C14 | C15 | C16 | 91.6° | 85.1° |
| N4 | C14 | C15 | O3 | 86.5° | 94.7° |
| C14 | N4 | C13 | H9 | 15.9° | 90.0° |
| C14 | N4 | C13 | H10 | 104.1° | 30.1° |
| C14 | N4 | C13 | H11 | 135.9° | 150.0° |
| N4 | C14 | H12 | H13 | 122.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 178.9° | 180.0° |
| C1 | C2 | C3 | H21 | 1.1° | 0.1° |
| C17 | C16 | C15 | C14 | 2.7° | 0.0° |
| C17 | C16 | C15 | C18 | 179.2° | 179.9° |
| C17 | C16 | C15 | O3 | 179.1° | 179.8° |
| C17 | C16 | C18 | C19 | 1.4° | 0.1° |
| C17 | C16 | C18 | C23 | 180.0° | 180.0° |
| C16 | C17 | H14 | H15 | 120.0° | 120.0° |
| C16 | C17 | H14 | H16 | 120.0° | 120.0° |
| C16 | C17 | H15 | H16 | 120.0° | 120.0° |
| C2 | C3 | C4 | H21 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 180.0° | 0.2° |
| C2 | C3 | C4 | C12 | 0.6° | 180.0° |
| C14 | C15 | C16 | O3 | 178.2° | 179.8° |
| C14 | C15 | C16 | C18 | 178.1° | 179.9° |
| C14 | C15 | O3 | C23 | 177.6° | 179.9° |
| C15 | C14 | H12 | H13 | 122.0° | 120.1° |
| C3 | C4 | C5 | C12 | 179.3° | 179.8° |
| C3 | C4 | C5 | N1 | 179.5° | 180.0° |
| C3 | C4 | C12 | C11 | 179.9° | 179.8° |
| C4 | C3 | C2 | H4 | 1.0° | 0.1° |
| C3 | C4 | C5 | H5 | 0.5° | 0.0° |
| C3 | C4 | C12 | H8 | 0.1° | 0.2° |
| C15 | C16 | C18 | C19 | 179.3° | 180.0° |
| C15 | C16 | C18 | C23 | 0.8° | 0.1° |
| C16 | C15 | O3 | C23 | 1.0° | 0.3° |
| C16 | C15 | C14 | H12 | 27.8° | 34.8° |
| C16 | C15 | C14 | H13 | 149.1° | 154.9° |
| C15 | C16 | C17 | H14 | 89.5° | 85.0° |
| C15 | C16 | C17 | H15 | 150.5° | 155.0° |
| C15 | C16 | C17 | H16 | 30.5° | 35.0° |
| C18 | C16 | C15 | O3 | 0.1° | 0.2° |
| C16 | C18 | C19 | C23 | 178.4° | 179.9° |
| C16 | C18 | C19 | C20 | 179.2° | 179.9° |
| C16 | C18 | C23 | O3 | 1.4° | 0.2° |
| C16 | C18 | C23 | C22 | 179.9° | 180.0° |
| C18 | C16 | C17 | H14 | 89.6° | 94.9° |
| C18 | C16 | C17 | H15 | 30.5° | 25.1° |
| C18 | C16 | C17 | H16 | 150.4° | 145.1° |
| C16 | C18 | C19 | H17 | 0.8° | 0.0° |
| C15 | O3 | C23 | C18 | 1.5° | 0.4° |
| C15 | O3 | C23 | C22 | 179.9° | 179.9° |
| O3 | C15 | C14 | H12 | 154.1° | 145.4° |
| O3 | C15 | C14 | H13 | 32.8° | 25.4° |
| C18 | C19 | C20 | H17 | 180.0° | 179.9° |
| C19 | C18 | C23 | O3 | 179.8° | 179.8° |
| C19 | C18 | C23 | C22 | 1.3° | 0.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H18 | 180.0° | 180.0° |
| C23 | C18 | C19 | C20 | 0.8° | 0.0° |
| C18 | C23 | O3 | C22 | 178.4° | 179.7° |
| C18 | C23 | C22 | C21 | 0.8° | 0.0° |
| C23 | C18 | C19 | H17 | 179.2° | 180.0° |
| C18 | C23 | C22 | H20 | 179.2° | 180.0° |
| C4 | C5 | N1 | H5 | 180.0° | 180.0° |
| C4 | C5 | N1 | C6 | 1.2° | 0.1° |
| C5 | C4 | C12 | C11 | 0.7° | 0.0° |
| C5 | C4 | C12 | H8 | 179.3° | 180.0° |
| C5 | C4 | C3 | H21 | 0.1° | 179.8° |
| N1 | C5 | C4 | C12 | 1.2° | 0.2° |
| C5 | N1 | C6 | C11 | 0.8° | 0.5° |
| C5 | N1 | C6 | N2 | 179.6° | 178.1° |
| C19 | C20 | C21 | H18 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.0° |
| C19 | C20 | C21 | H19 | 179.5° | 180.0° |
| C4 | C12 | C11 | H8 | 180.0° | 180.0° |
| C4 | C12 | C11 | C6 | 0.3° | 0.3° |
| C4 | C12 | C11 | C10 | 179.4° | 179.4° |
| C12 | C4 | C5 | H5 | 178.8° | 179.8° |
| C12 | C4 | C3 | H21 | 179.4° | 0.0° |
| O3 | C23 | C22 | C21 | 179.1° | 179.7° |
| O3 | C23 | C22 | H20 | 1.0° | 0.3° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C23 | C22 | C21 | H20 | 180.0° | 179.9° |
| C23 | C22 | C21 | H19 | 179.9° | 180.0° |
| C20 | C21 | C22 | H19 | 180.0° | 180.0° |
| C21 | C20 | C19 | H17 | 180.0° | 180.0° |
| C20 | C21 | C22 | H20 | 179.9° | 180.0° |
| N1 | C6 | C11 | C12 | 0.4° | 0.6° |
| N1 | C6 | C11 | N2 | 179.6° | 178.5° |
| N1 | C6 | C11 | C10 | 179.4° | 179.1° |
| N1 | C6 | N2 | C7 | 133.1° | 171.2° |
| C6 | N1 | C5 | H5 | 178.8° | 179.9° |
| N1 | C6 | N2 | H25 | 46.9° | 8.8° |
| C22 | C21 | C20 | H18 | 179.5° | 180.0° |
| C12 | C11 | C6 | C10 | 179.0° | 179.7° |
| C12 | C11 | C6 | N2 | 180.0° | 177.9° |
| C12 | C11 | C10 | C9 | 110.1° | 144.2° |
| C12 | C11 | C10 | H6 | 129.3° | 22.5° |
| C12 | C11 | C10 | H7 | 10.4° | 94.3° |
| C11 | C6 | N2 | C7 | 46.6° | 10.3° |
| C6 | C11 | C10 | C9 | 70.9° | 35.5° |
| C6 | C11 | C10 | H6 | 49.6° | 157.2° |
| C6 | C11 | C10 | H7 | 168.5° | 86.0° |
| C6 | C11 | C12 | H8 | 179.7° | 179.6° |
| C11 | C6 | N2 | H25 | 133.4° | 169.7° |
| N2 | C6 | C11 | C10 | 1.0° | 2.5° |
| C6 | N2 | C7 | H25 | 180.0° | 180.0° |
| C6 | N2 | C7 | C8 | 2.7° | 10.7° |
| C6 | N2 | C7 | O2 | 178.9° | 169.3° |
| C11 | C10 | C9 | H6 | 120.5° | 121.7° |
| C11 | C10 | C9 | H7 | 120.5° | 121.4° |
| C11 | C10 | C9 | C8 | 41.5° | 77.4° |
| C11 | C10 | H6 | H7 | 118.3° | 116.8° |
| C10 | C11 | C12 | H8 | 0.7° | 0.7° |
| C11 | C10 | C9 | H23 | 161.8° | 43.6° |
| C11 | C10 | C9 | H24 | 78.7° | 161.5° |
| N2 | C7 | C8 | O2 | 178.4° | 179.9° |
| N2 | C7 | C8 | C9 | 71.6° | 35.7° |
| N2 | C7 | C8 | N3 | 168.0° | 156.3° |
| N2 | C7 | C8 | H22 | 50.3° | 85.0° |
| C10 | C9 | C8 | C7 | 38.7° | 73.1° |
| C10 | C9 | C8 | H23 | 120.3° | 121.1° |
| C10 | C9 | C8 | H24 | 120.2° | 121.0° |
| C10 | C9 | C8 | N3 | 158.7° | 166.3° |
| C9 | C10 | H6 | H7 | 118.3° | 117.0° |
| C10 | C9 | C8 | H22 | 83.1° | 47.5° |
| C10 | C9 | H23 | H24 | 119.2° | 118.0° |
| C7 | C8 | C9 | N3 | 120.0° | 120.6° |
| C7 | C8 | C9 | H22 | 121.8° | 120.6° |
| C7 | C8 | N3 | H22 | 117.2° | 118.8° |
| C7 | C8 | N3 | H1 | 180.0° | 60.0° |
| C7 | C8 | N3 | H2 | 60.0° | 64.0° |
| C7 | C8 | C9 | H23 | 81.5° | 48.0° |
| C7 | C8 | C9 | H24 | 158.9° | 165.9° |
| C8 | C7 | N2 | H25 | 177.3° | 169.3° |
| C9 | C8 | N3 | H22 | 117.6° | 118.8° |
| C9 | C8 | C7 | O2 | 110.0° | 144.2° |
| C9 | C8 | N3 | H1 | 54.8° | 177.6° |
| C9 | C8 | N3 | H2 | 174.8° | 58.4° |
| C8 | C9 | C10 | H6 | 79.0° | 160.9° |
| C8 | C9 | C10 | H7 | 162.0° | 43.9° |
| C8 | C9 | H23 | H24 | 119.2° | 118.0° |
| N3 | C8 | C7 | O2 | 10.4° | 23.6° |
| C8 | N3 | H1 | H2 | 120.0° | 124.0° |
| N3 | C8 | C9 | H23 | 38.5° | 72.7° |
| N3 | C8 | C9 | H24 | 81.0° | 45.3° |
| O2 | C7 | C8 | H22 | 128.1° | 95.1° |
| O2 | C7 | N2 | H25 | 1.1° | 10.8° |
| H1 | N3 | C8 | H22 | 62.8° | 58.7° |
| H2 | N3 | C8 | H22 | 57.2° | 177.3° |
| H4 | C2 | C3 | H21 | 178.9° | 180.0° |
| H6 | C10 | C9 | H23 | 41.2° | 78.1° |
| H6 | C10 | C9 | H24 | 160.7° | 39.8° |
| H7 | C10 | C9 | H23 | 77.7° | 165.0° |
| H7 | C10 | C9 | H24 | 41.8° | 77.1° |
| H9 | C13 | H10 | H11 | 120.0° | 120.0° |
| H14 | C17 | H15 | H16 | 120.0° | 120.0° |
| H17 | C19 | C20 | H18 | 0.0° | 0.0° |
| H18 | C20 | C21 | H19 | 0.5° | 0.0° |
| H19 | C21 | C22 | H20 | 0.1° | 0.0° |
| H22 | C8 | C9 | H23 | 156.6° | 168.6° |
| H22 | C8 | C9 | H24 | 37.1° | 73.5° |
