4VB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C4 | sing | 1.51Å | 1.49Å | |
| C8 | N7 | sing | 1.47Å | 1.47Å | |
| N5 | C4 | doub | 1.30Å | 1.37Å | Aromatic |
| N5 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| O22 | C20 | doub | 1.22Å | 1.24Å | |
| C21 | C20 | sing | 1.40Å | 1.43Å | |
| C21 | C16 | doub | 1.39Å | 1.39Å | |
| N7 | C16 | sing | 1.38Å | 1.42Å | |
| N7 | C6 | sing | 1.48Å | 1.46Å | |
| N1 | C2 | sing | 1.37Å | 1.33Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.44Å | Aromatic |
| C3 | C6 | sing | 1.51Å | 1.50Å | |
| C20 | N19 | sing | 1.35Å | 1.37Å | |
| C16 | C17 | sing | 1.41Å | 1.43Å | |
| C2 | C10 | sing | 1.48Å | 1.48Å | |
| N19 | C18 | sing | 1.36Å | 1.36Å | |
| C17 | C18 | doub | 1.35Å | 1.35Å | |
| C10 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | N13 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N19 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C4 | 105.2° | 108.7° |
| C9 | C8 | N7 | 110.1° | 109.5° |
| C9 | C8 | H11 | 109.3° | 109.5° |
| C9 | C8 | H12 | 109.3° | 109.5° |
| C8 | C9 | H13 | 110.5° | 109.6° |
| C8 | C9 | H14 | 110.5° | 109.6° |
| C9 | C4 | N5 | 130.1° | 127.8° |
| C9 | C4 | C3 | 123.5° | 123.8° |
| C4 | C9 | H13 | 110.5° | 109.6° |
| C4 | C9 | H14 | 110.5° | 109.6° |
| C8 | N7 | C16 | 124.4° | 120.7° |
| C8 | N7 | C6 | 116.1° | 118.5° |
| N7 | C8 | H11 | 109.3° | 109.5° |
| N7 | C8 | H12 | 109.3° | 109.4° |
| C4 | N5 | N1 | 111.0° | 108.5° |
| N5 | C4 | C3 | 106.3° | 108.4° |
| N5 | N1 | C2 | 107.9° | 107.8° |
| N5 | N1 | H8 | 126.0° | 126.1° |
| C4 | C3 | C2 | 106.3° | 108.2° |
| C4 | C3 | C6 | 122.3° | 123.5° |
| O22 | C20 | C21 | 125.4° | 119.9° |
| O22 | C20 | N19 | 119.2° | 119.9° |
| C20 | C21 | C16 | 122.2° | 119.1° |
| C21 | C20 | N19 | 115.4° | 120.2° |
| C20 | C21 | H7 | 118.9° | 120.4° |
| C21 | C16 | N7 | 120.2° | 120.5° |
| C21 | C16 | C17 | 117.7° | 118.9° |
| C16 | C21 | H7 | 118.9° | 120.5° |
| C16 | N7 | C6 | 119.5° | 120.7° |
| N7 | C16 | C17 | 122.0° | 120.6° |
| N7 | C6 | C3 | 110.8° | 107.1° |
| N7 | C6 | H9 | 109.1° | 109.9° |
| N7 | C6 | H10 | 109.1° | 110.0° |
| N1 | C2 | C3 | 108.5° | 107.1° |
| N1 | C2 | C10 | 122.4° | 126.4° |
| C2 | N1 | H8 | 126.1° | 126.1° |
| C2 | C3 | C6 | 131.3° | 128.3° |
| C3 | C2 | C10 | 129.1° | 126.4° |
| C3 | C6 | H9 | 109.2° | 109.9° |
| C3 | C6 | H10 | 109.2° | 110.0° |
| C20 | N19 | C18 | 123.8° | 121.1° |
| C20 | N19 | H15 | 118.1° | 119.4° |
| C16 | C17 | C18 | 119.4° | 119.8° |
| C16 | C17 | H5 | 120.3° | 120.1° |
| C2 | C10 | C15 | 119.8° | 120.9° |
| C2 | C10 | C11 | 122.3° | 120.9° |
| N19 | C18 | C17 | 121.4° | 120.9° |
| N19 | C18 | H6 | 119.3° | 119.6° |
| C18 | N19 | H15 | 118.1° | 119.4° |
| C18 | C17 | H5 | 120.3° | 120.1° |
| C17 | C18 | H6 | 119.3° | 119.5° |
| C15 | C10 | C11 | 117.9° | 118.2° |
| C10 | C15 | C14 | 118.9° | 119.0° |
| C10 | C15 | H4 | 120.6° | 120.5° |
| C10 | C11 | C12 | 118.8° | 119.0° |
| C10 | C11 | H1 | 120.6° | 120.5° |
| C15 | C14 | N13 | 123.8° | 120.9° |
| C15 | C14 | H3 | 118.1° | 119.6° |
| C14 | C15 | H4 | 120.6° | 120.5° |
| C14 | N13 | C12 | 116.8° | 122.0° |
| N13 | C14 | H3 | 118.1° | 119.6° |
| C11 | C12 | N13 | 123.8° | 120.9° |
| C12 | C11 | H1 | 120.6° | 120.5° |
| C11 | C12 | H2 | 118.1° | 119.5° |
| N13 | C12 | H2 | 118.1° | 119.5° |
| H9 | C6 | H10 | 109.4° | 109.9° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C4 | H13 | 119.4° | 119.7° |
| C8 | C9 | C4 | H14 | 119.3° | 119.8° |
| C9 | C8 | N7 | H11 | 120.1° | 120.0° |
| C9 | C8 | N7 | H12 | 120.1° | 120.0° |
| C8 | C9 | C4 | N5 | 151.8° | 162.4° |
| C8 | C9 | C4 | C3 | 24.7° | 18.0° |
| C9 | C8 | N7 | C16 | 114.3° | 114.1° |
| C9 | C8 | N7 | C6 | 64.2° | 65.9° |
| C9 | C8 | H11 | H12 | 119.7° | 120.0° |
| C8 | C9 | H13 | H14 | 122.0° | 120.4° |
| C4 | C9 | C8 | N7 | 57.2° | 46.0° |
| C9 | C4 | N5 | C3 | 177.0° | 179.7° |
| C9 | C4 | N5 | N1 | 175.7° | 179.5° |
| C9 | C4 | C3 | C2 | 175.9° | 179.7° |
| C9 | C4 | C3 | C6 | 7.3° | 0.3° |
| C4 | C9 | C8 | H11 | 177.3° | 74.0° |
| C4 | C9 | C8 | H12 | 62.8° | 166.0° |
| C4 | C9 | H13 | H14 | 122.0° | 120.4° |
| C8 | N7 | C16 | C21 | 16.6° | 173.3° |
| C8 | N7 | C16 | C6 | 178.4° | 179.9° |
| C8 | N7 | C6 | C3 | 29.0° | 44.9° |
| C8 | N7 | C16 | C17 | 160.6° | 6.3° |
| C8 | N7 | C6 | H9 | 149.2° | 74.4° |
| C8 | N7 | C6 | H10 | 91.3° | 164.4° |
| N7 | C8 | H11 | H12 | 119.7° | 119.9° |
| N7 | C8 | C9 | H13 | 176.6° | 73.7° |
| N7 | C8 | C9 | H14 | 62.1° | 165.8° |
| C4 | N5 | N1 | C2 | 0.6° | 0.2° |
| N5 | C4 | C3 | C2 | 1.3° | 0.0° |
| N5 | C4 | C3 | C6 | 175.5° | 180.0° |
| C4 | N5 | N1 | H8 | 179.3° | 179.8° |
| N5 | C4 | C9 | H13 | 32.5° | 77.8° |
| N5 | C4 | C9 | H14 | 88.8° | 42.7° |
| N1 | N5 | C4 | C3 | 1.2° | 0.1° |
| N5 | N1 | C2 | H8 | 180.0° | 180.0° |
| N5 | N1 | C2 | C3 | 0.2° | 0.2° |
| N5 | N1 | C2 | C10 | 179.8° | 180.0° |
| C4 | C3 | C6 | N7 | 6.4° | 11.3° |
| C4 | C3 | C2 | N1 | 0.9° | 0.2° |
| C4 | C3 | C2 | C6 | 176.3° | 180.0° |
| C4 | C3 | C2 | C10 | 179.1° | 179.9° |
| C4 | C3 | C6 | H9 | 113.8° | 108.0° |
| C4 | C3 | C6 | H10 | 126.6° | 130.8° |
| C3 | C4 | C9 | H13 | 144.0° | 101.8° |
| C3 | C4 | C9 | H14 | 94.7° | 137.7° |
| O22 | C20 | C21 | N19 | 178.6° | 180.0° |
| O22 | C20 | C21 | C16 | 176.6° | 180.0° |
| O22 | C20 | N19 | C18 | 178.8° | 180.0° |
| O22 | C20 | C21 | H7 | 3.4° | 0.0° |
| O22 | C20 | N19 | H15 | 1.2° | 0.0° |
| C20 | C21 | C16 | H7 | 180.0° | 179.9° |
| C20 | C21 | C16 | N7 | 175.0° | 179.7° |
| C20 | C21 | C16 | C17 | 2.4° | 0.1° |
| C21 | C20 | N19 | C18 | 0.2° | 0.0° |
| C21 | C20 | N19 | H15 | 179.9° | 180.0° |
| C21 | C16 | N7 | C17 | 177.3° | 179.6° |
| C21 | C16 | N7 | C6 | 161.8° | 6.8° |
| C16 | C21 | C20 | N19 | 2.0° | 0.0° |
| C21 | C16 | C17 | C18 | 0.7° | 0.0° |
| C21 | C16 | C17 | H5 | 179.3° | 179.9° |
| C16 | N7 | C6 | C3 | 149.6° | 135.0° |
| N7 | C16 | C17 | C18 | 176.6° | 179.7° |
| N7 | C16 | C17 | H5 | 3.4° | 0.3° |
| N7 | C16 | C21 | H7 | 5.0° | 0.4° |
| C16 | N7 | C6 | H9 | 29.4° | 105.7° |
| C16 | N7 | C6 | H10 | 90.2° | 15.5° |
| C16 | N7 | C8 | H11 | 5.8° | 125.9° |
| C16 | N7 | C8 | H12 | 125.6° | 6.0° |
| N7 | C6 | C3 | C2 | 177.8° | 168.7° |
| N7 | C6 | C3 | H9 | 120.2° | 119.3° |
| N7 | C6 | C3 | H10 | 120.2° | 119.5° |
| C6 | N7 | C16 | C17 | 20.9° | 173.6° |
| N7 | C6 | H9 | H10 | 119.4° | 121.2° |
| C6 | N7 | C8 | H11 | 175.7° | 54.2° |
| C6 | N7 | C8 | H12 | 55.9° | 174.1° |
| N1 | C2 | C3 | C10 | 180.0° | 179.8° |
| N1 | C2 | C3 | C6 | 175.4° | 179.9° |
| N1 | C2 | C10 | C15 | 23.7° | 45.3° |
| N1 | C2 | C10 | C11 | 155.5° | 134.7° |
| C3 | C2 | C10 | C15 | 156.3° | 135.0° |
| C3 | C2 | C10 | C11 | 24.5° | 45.0° |
| C3 | C2 | N1 | H8 | 179.8° | 179.8° |
| C2 | C3 | C6 | H9 | 62.0° | 71.9° |
| C2 | C3 | C6 | H10 | 57.6° | 49.3° |
| C6 | C3 | C2 | C10 | 4.6° | 0.1° |
| C3 | C6 | H9 | H10 | 119.4° | 121.2° |
| C20 | N19 | C18 | H15 | 180.0° | 180.0° |
| C20 | N19 | C18 | C17 | 1.8° | 0.0° |
| C20 | N19 | C18 | H6 | 178.2° | 180.0° |
| N19 | C20 | C21 | H7 | 178.1° | 180.0° |
| C16 | C17 | C18 | N19 | 1.3° | 0.0° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | H6 | 178.7° | 180.0° |
| C17 | C16 | C21 | H7 | 177.6° | 180.0° |
| C2 | C10 | C15 | C11 | 179.2° | 180.0° |
| C2 | C10 | C15 | C14 | 179.8° | 179.5° |
| C2 | C10 | C11 | C12 | 179.8° | 180.0° |
| C2 | C10 | C11 | H1 | 0.2° | 0.3° |
| C2 | C10 | C15 | H4 | 0.3° | 0.2° |
| C10 | C2 | N1 | H8 | 0.2° | 0.0° |
| N19 | C18 | C17 | H6 | 180.0° | 180.0° |
| N19 | C18 | C17 | H5 | 178.7° | 180.0° |
| C17 | C18 | N19 | H15 | 178.2° | 180.0° |
| C10 | C15 | C14 | H4 | 180.0° | 179.3° |
| C10 | C15 | C14 | N13 | 0.9° | 0.7° |
| C15 | C10 | C11 | C12 | 0.7° | 0.0° |
| C15 | C10 | C11 | H1 | 179.4° | 179.7° |
| C10 | C15 | C14 | H3 | 179.1° | 179.7° |
| C11 | C10 | C15 | C14 | 1.0° | 0.4° |
| C10 | C11 | C12 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | N13 | 0.1° | 0.3° |
| C10 | C11 | C12 | H2 | 179.9° | 179.7° |
| C11 | C10 | C15 | H4 | 178.9° | 179.7° |
| C15 | C14 | N13 | H3 | 180.0° | 179.6° |
| C15 | C14 | N13 | C12 | 0.3° | 0.4° |
| C14 | N13 | C12 | C11 | 0.1° | 0.1° |
| C14 | N13 | C12 | H2 | 179.9° | 180.0° |
| N13 | C14 | C15 | H4 | 179.1° | 180.0° |
| C11 | C12 | N13 | H2 | 180.0° | 180.0° |
| N13 | C12 | C11 | H1 | 180.0° | 180.0° |
| C12 | N13 | C14 | H3 | 179.7° | 180.0° |
| H1 | C11 | C12 | H2 | 0.0° | 0.1° |
| H3 | C14 | C15 | H4 | 0.9° | 0.4° |
| H5 | C17 | C18 | H6 | 1.3° | 0.0° |
| H6 | C18 | N19 | H15 | 1.8° | 0.0° |
| H11 | C8 | C9 | H13 | 63.3° | 166.3° |
| H11 | C8 | C9 | H14 | 58.0° | 45.8° |
| H12 | C8 | C9 | H13 | 56.5° | 46.3° |
| H12 | C8 | C9 | H14 | 177.8° | 74.2° |
