NJV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | N7 | sing | 1.29Å | 1.37Å | Aromatic |
| N6 | C21 | doub | 1.31Å | 1.31Å | Aromatic |
| N7 | C20 | doub | 1.31Å | 1.32Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | N5 | sing | 1.35Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | C16 | sing | 1.48Å | 1.45Å | |
| C20 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | NH1 | doub | 1.33Å | 1.34Å | Aromatic |
| N5 | C22 | sing | 1.46Å | 1.45Å | |
| C19 | CZ | doub | 1.39Å | 1.37Å | Aromatic |
| NH1 | CZ | sing | 1.32Å | 1.34Å | Aromatic |
| CZ | NE | sing | 1.39Å | 1.40Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | C24 | sing | 1.53Å | 1.50Å | |
| NE | CD | sing | 1.35Å | 1.37Å | |
| O1 | CD | doub | 1.22Å | 1.22Å | |
| CD | CG | sing | 1.48Å | 1.46Å | |
| F1 | C1 | sing | 1.35Å | 1.34Å | |
| CG | C1 | doub | 1.40Å | 1.37Å | Aromatic |
| CG | CB | sing | 1.40Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| CB | CA | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | N | sing | 1.36Å | 1.36Å | Aromatic |
| CA | C | sing | 1.39Å | 1.37Å | Aromatic |
| CA | N | sing | 1.40Å | 1.38Å | |
| C | C7 | sing | 1.51Å | 1.48Å | |
| N2 | C9 | sing | 1.34Å | 1.37Å | Aromatic |
| N | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| C9 | C11 | sing | 1.51Å | 1.49Å | |
| C13 | C11 | sing | 1.53Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.08Å | 1.08Å | |
| NE | H6 | sing | 0.97Å | 1.00Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.09Å | 1.10Å | |
| C7 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | N6 | C21 | 107.1° | 110.0° |
| N6 | N7 | C20 | 109.4° | 109.6° |
| N6 | C21 | N5 | 109.4° | 107.5° |
| N6 | C21 | H13 | 125.3° | 126.2° |
| N7 | C20 | C16 | 121.7° | 126.5° |
| N7 | C20 | N5 | 107.3° | 106.9° |
| C18 | C17 | C16 | 119.0° | 119.2° |
| C17 | C18 | C19 | 118.8° | 118.6° |
| C18 | C17 | H10 | 120.5° | 120.4° |
| C17 | C18 | H11 | 120.6° | 120.6° |
| C17 | C16 | C20 | 117.7° | 119.7° |
| C17 | C16 | NH1 | 122.9° | 120.6° |
| C16 | C17 | H10 | 120.5° | 120.4° |
| C21 | N5 | C20 | 106.8° | 105.9° |
| C21 | N5 | C22 | 120.3° | 127.0° |
| N5 | C21 | H13 | 125.3° | 126.3° |
| C18 | C19 | CZ | 118.9° | 119.3° |
| C19 | C18 | H11 | 120.6° | 120.7° |
| C18 | C19 | H12 | 120.6° | 120.3° |
| C16 | C20 | N5 | 131.0° | 126.5° |
| C20 | C16 | NH1 | 119.4° | 119.7° |
| C20 | N5 | C22 | 132.9° | 127.1° |
| C16 | NH1 | CZ | 117.5° | 121.5° |
| N5 | C22 | C23 | 114.4° | 109.5° |
| N5 | C22 | C24 | 113.2° | 109.5° |
| N5 | C22 | H14 | 105.4° | 109.4° |
| C19 | CZ | NH1 | 122.9° | 120.8° |
| C19 | CZ | NE | 119.8° | 119.6° |
| CZ | C19 | H12 | 120.6° | 120.4° |
| NH1 | CZ | NE | 117.2° | 119.6° |
| CZ | NE | CD | 127.5° | 120.0° |
| CZ | NE | H6 | 116.3° | 119.9° |
| C23 | C22 | C24 | 112.9° | 109.5° |
| C23 | C22 | H14 | 104.8° | 109.5° |
| C22 | C23 | H15 | 109.5° | 109.5° |
| C22 | C23 | H16 | 109.5° | 109.5° |
| C22 | C23 | H17 | 109.5° | 109.5° |
| C24 | C22 | H14 | 104.9° | 109.5° |
| C22 | C24 | H18 | 109.5° | 109.5° |
| C22 | C24 | H19 | 109.5° | 109.5° |
| C22 | C24 | H20 | 109.5° | 109.5° |
| NE | CD | O1 | 129.7° | 120.0° |
| NE | CD | CG | 111.0° | 120.0° |
| CD | NE | H6 | 116.2° | 120.0° |
| O1 | CD | CG | 119.3° | 120.0° |
| CD | CG | C1 | 120.3° | 120.2° |
| CD | CG | CB | 120.5° | 120.1° |
| F1 | C1 | CG | 121.8° | 120.0° |
| F1 | C1 | C6 | 119.0° | 120.1° |
| C1 | CG | CB | 119.0° | 119.7° |
| CG | C1 | C6 | 119.3° | 119.9° |
| CG | CB | CA | 119.4° | 119.8° |
| CG | CB | H5 | 120.3° | 120.1° |
| C1 | C6 | C | 119.4° | 120.2° |
| C1 | C6 | H1 | 120.3° | 119.9° |
| CB | CA | C | 115.3° | 120.1° |
| CB | CA | N | 109.8° | 120.0° |
| CA | CB | H5 | 120.3° | 120.1° |
| C6 | C | CA | 119.5° | 120.3° |
| C6 | C | C7 | 116.6° | 119.9° |
| C | C6 | H1 | 120.3° | 119.9° |
| N2 | C8 | N | 110.5° | 108.5° |
| C8 | N2 | C9 | 105.4° | 109.4° |
| N2 | C8 | H24 | 124.7° | 125.8° |
| C8 | N | CA | 127.9° | 126.4° |
| C8 | N | C10 | 108.7° | 107.1° |
| N | C8 | H24 | 124.8° | 125.7° |
| C | CA | N | 121.3° | 119.9° |
| CA | C | C7 | 120.1° | 119.9° |
| CA | N | C10 | 123.3° | 126.5° |
| C | C7 | H21 | 109.5° | 109.5° |
| C | C7 | H22 | 109.5° | 109.5° |
| C | C7 | H23 | 109.5° | 109.5° |
| N2 | C9 | C10 | 111.1° | 108.2° |
| N2 | C9 | C11 | 127.2° | 125.9° |
| N | C10 | C9 | 104.3° | 106.8° |
| N | C10 | H7 | 127.9° | 126.6° |
| C10 | C9 | C11 | 121.7° | 125.9° |
| C9 | C10 | H7 | 127.9° | 126.5° |
| C9 | C11 | C13 | 120.0° | 117.6° |
| C9 | C11 | C12 | 118.8° | 117.5° |
| C9 | C11 | H2 | 115.7° | 115.5° |
| C11 | C13 | C12 | 60.0° | 60.0° |
| C13 | C11 | C12 | 60.0° | 60.0° |
| C13 | C11 | H2 | 115.5° | 117.5° |
| C11 | C13 | H8 | 120.0° | 117.5° |
| C11 | C13 | H9 | 120.0° | 117.5° |
| C13 | C12 | C11 | 60.0° | 60.0° |
| C13 | C12 | H3 | 120.0° | 117.6° |
| C13 | C12 | H4 | 120.0° | 117.5° |
| C12 | C13 | H8 | 120.0° | 117.5° |
| C12 | C13 | H9 | 120.0° | 117.5° |
| C12 | C11 | H2 | 115.5° | 117.5° |
| C11 | C12 | H3 | 120.0° | 117.5° |
| C11 | C12 | H4 | 120.0° | 117.5° |
| H3 | C12 | H4 | 109.4° | 115.5° |
| H8 | C13 | H9 | 109.5° | 115.6° |
| H15 | C23 | H16 | 109.5° | 109.5° |
| H15 | C23 | H17 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H18 | C24 | H19 | 109.5° | 109.5° |
| H18 | C24 | H20 | 109.5° | 109.4° |
| H19 | C24 | H20 | 109.4° | 109.5° |
| H21 | C7 | H22 | 109.4° | 109.4° |
| H21 | C7 | H23 | 109.5° | 109.5° |
| H22 | C7 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | N6 | C21 | N5 | 0.5° | 0.1° |
| N6 | N7 | C20 | C16 | 179.5° | 180.0° |
| N6 | N7 | C20 | N5 | 0.5° | 0.3° |
| N7 | N6 | C21 | H13 | 179.5° | 179.9° |
| C21 | N6 | N7 | C20 | 0.0° | 0.2° |
| N6 | C21 | N5 | H13 | 180.0° | 180.0° |
| N6 | C21 | N5 | C20 | 0.8° | 0.1° |
| N6 | C21 | N5 | C22 | 179.7° | 179.8° |
| N7 | C20 | C16 | C17 | 10.1° | 6.6° |
| N7 | C20 | N5 | C21 | 0.8° | 0.2° |
| N7 | C20 | C16 | N5 | 178.7° | 179.6° |
| N7 | C20 | C16 | NH1 | 168.7° | 173.7° |
| N7 | C20 | N5 | C22 | 179.4° | 179.7° |
| C18 | C17 | C16 | H10 | 180.0° | 179.9° |
| C17 | C18 | C19 | H11 | 180.0° | 180.0° |
| C18 | C17 | C16 | C20 | 179.6° | 179.7° |
| C18 | C17 | C16 | NH1 | 0.8° | 0.1° |
| C17 | C18 | C19 | CZ | 0.7° | 0.0° |
| C17 | C18 | C19 | H12 | 179.3° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.1° |
| C17 | C16 | C20 | NH1 | 178.8° | 179.8° |
| C17 | C16 | C20 | N5 | 171.2° | 173.8° |
| C17 | C16 | NH1 | CZ | 1.2° | 0.1° |
| C16 | C17 | C18 | H11 | 179.4° | 179.9° |
| C21 | N5 | C20 | C16 | 179.7° | 179.9° |
| C21 | N5 | C20 | C22 | 178.6° | 179.9° |
| C21 | N5 | C22 | C23 | 115.7° | 65.5° |
| C21 | N5 | C22 | C24 | 113.0° | 54.5° |
| C21 | N5 | C22 | H14 | 1.1° | 174.5° |
| C18 | C19 | CZ | H12 | 180.0° | 180.0° |
| C18 | C19 | CZ | NH1 | 1.2° | 0.0° |
| C18 | C19 | CZ | NE | 179.2° | 180.0° |
| C19 | C18 | C17 | H10 | 179.4° | 180.0° |
| C16 | C20 | N5 | C22 | 1.7° | 0.0° |
| C20 | C16 | NH1 | CZ | 180.0° | 179.7° |
| C20 | C16 | C17 | H10 | 0.4° | 0.2° |
| N5 | C20 | C16 | NH1 | 10.0° | 6.0° |
| C20 | N5 | C22 | C23 | 65.8° | 114.4° |
| C20 | N5 | C22 | C24 | 65.5° | 125.6° |
| C20 | N5 | C21 | H13 | 179.2° | 179.9° |
| C20 | N5 | C22 | H14 | 179.6° | 5.6° |
| C16 | NH1 | CZ | C19 | 1.4° | 0.0° |
| C16 | NH1 | CZ | NE | 179.4° | 180.0° |
| NH1 | C16 | C17 | H10 | 179.1° | 180.0° |
| N5 | C22 | C23 | C24 | 131.4° | 120.1° |
| N5 | C22 | C23 | H14 | 115.0° | 120.0° |
| N5 | C22 | C24 | H14 | 114.4° | 119.9° |
| C22 | N5 | C21 | H13 | 0.4° | 0.2° |
| N5 | C22 | C23 | H15 | 180.0° | 180.0° |
| N5 | C22 | C23 | H16 | 60.0° | 59.9° |
| N5 | C22 | C23 | H17 | 60.0° | 60.0° |
| N5 | C22 | C24 | H18 | 180.0° | 59.9° |
| N5 | C22 | C24 | H19 | 60.0° | 179.9° |
| N5 | C22 | C24 | H20 | 60.0° | 60.0° |
| C19 | CZ | NH1 | NE | 178.0° | 180.0° |
| C19 | CZ | NE | CD | 15.9° | 174.4° |
| C19 | CZ | NE | H6 | 164.1° | 5.7° |
| CZ | C19 | C18 | H11 | 179.3° | 180.0° |
| NH1 | CZ | NE | CD | 166.0° | 5.7° |
| NH1 | CZ | NE | H6 | 14.0° | 174.3° |
| NH1 | CZ | C19 | H12 | 178.9° | 180.0° |
| CZ | NE | CD | H6 | 180.0° | 180.0° |
| CZ | NE | CD | O1 | 0.8° | 5.7° |
| CZ | NE | CD | CG | 178.7° | 174.2° |
| NE | CZ | C19 | H12 | 0.9° | 0.0° |
| C23 | C22 | C24 | H14 | 113.6° | 120.0° |
| C22 | C23 | H15 | H16 | 120.0° | 120.0° |
| C22 | C23 | H15 | H17 | 120.0° | 120.0° |
| C22 | C23 | H16 | H17 | 120.0° | 120.0° |
| C23 | C22 | C24 | H18 | 48.0° | 180.0° |
| C23 | C22 | C24 | H19 | 72.0° | 60.0° |
| C23 | C22 | C24 | H20 | 168.0° | 60.1° |
| C24 | C22 | C23 | H15 | 48.6° | 60.0° |
| C24 | C22 | C23 | H16 | 168.6° | 180.0° |
| C24 | C22 | C23 | H17 | 71.4° | 60.0° |
| C22 | C24 | H18 | H19 | 120.0° | 120.1° |
| C22 | C24 | H18 | H20 | 120.0° | 120.0° |
| C22 | C24 | H19 | H20 | 120.0° | 120.1° |
| NE | CD | O1 | CG | 179.6° | 179.9° |
| NE | CD | CG | C1 | 6.9° | 180.0° |
| NE | CD | CG | CB | 169.0° | 0.0° |
| O1 | CD | CG | C1 | 173.4° | 0.1° |
| O1 | CD | CG | CB | 10.7° | 180.0° |
| O1 | CD | NE | H6 | 179.2° | 174.4° |
| CD | CG | C1 | F1 | 0.7° | 0.2° |
| CD | CG | C1 | CB | 176.0° | 180.0° |
| CD | CG | C1 | C6 | 179.2° | 180.0° |
| CD | CG | CB | CA | 166.1° | 180.0° |
| CD | CG | CB | H5 | 13.8° | 0.0° |
| CG | CD | NE | H6 | 1.2° | 5.7° |
| F1 | C1 | CG | C6 | 179.9° | 179.7° |
| F1 | C1 | CG | CB | 176.7° | 179.7° |
| F1 | C1 | C6 | C | 176.5° | 179.7° |
| F1 | C1 | C6 | H1 | 3.5° | 0.3° |
| C1 | CG | CB | CA | 17.9° | 0.0° |
| CG | C1 | C6 | C | 3.4° | 0.0° |
| CG | C1 | C6 | H1 | 176.6° | 180.0° |
| C1 | CG | CB | H5 | 162.1° | 180.0° |
| CB | CG | C1 | C6 | 3.3° | 0.0° |
| CG | CB | CA | H5 | 180.0° | 180.0° |
| CG | CB | CA | C | 31.7° | 0.1° |
| CG | CB | CA | N | 173.1° | 180.0° |
| C1 | C6 | C | H1 | 180.0° | 180.0° |
| C1 | C6 | C | CA | 18.2° | 0.0° |
| C1 | C6 | C | C7 | 176.4° | 180.0° |
| CB | CA | C | C6 | 31.9° | 0.1° |
| CB | CA | N | C8 | 35.6° | 129.7° |
| CB | CA | C | N | 136.6° | 179.9° |
| CB | CA | C | C7 | 170.7° | 180.0° |
| CB | CA | N | C10 | 140.6° | 49.9° |
| C6 | C | CA | C7 | 157.4° | 179.9° |
| C6 | C | CA | N | 168.5° | 180.0° |
| C6 | C | C7 | H21 | 100.2° | 90.0° |
| C6 | C | C7 | H22 | 139.8° | 150.0° |
| C6 | C | C7 | H23 | 19.8° | 30.0° |
| N2 | C8 | N | H24 | 180.0° | 179.7° |
| N2 | C8 | N | CA | 178.4° | 179.7° |
| N2 | C8 | N | C10 | 1.8° | 0.1° |
| C8 | N2 | C9 | C10 | 0.4° | 0.4° |
| C8 | N2 | C9 | C11 | 179.7° | 180.0° |
| C8 | N | CA | C | 103.1° | 50.4° |
| C8 | N | CA | C10 | 176.1° | 179.6° |
| N | C8 | N2 | C9 | 1.3° | 0.2° |
| C8 | N | C10 | C9 | 1.5° | 0.3° |
| C8 | N | C10 | H7 | 178.5° | 179.8° |
| C | CA | N | C10 | 80.7° | 130.0° |
| CA | C | C6 | H1 | 161.8° | 179.9° |
| C | CA | CB | H5 | 148.3° | 180.0° |
| CA | C | C7 | H21 | 101.8° | 90.0° |
| CA | C | C7 | H22 | 18.2° | 29.9° |
| CA | C | C7 | H23 | 138.2° | 149.9° |
| N | CA | C | C7 | 34.1° | 0.1° |
| CA | N | C10 | C9 | 178.3° | 179.9° |
| N | CA | CB | H5 | 6.9° | 0.0° |
| CA | N | C10 | H7 | 1.7° | 0.2° |
| CA | N | C8 | H24 | 1.6° | 0.1° |
| C7 | C | C6 | H1 | 3.6° | 0.0° |
| C | C7 | H21 | H22 | 120.0° | 120.0° |
| C | C7 | H21 | H23 | 120.0° | 120.0° |
| C | C7 | H22 | H23 | 120.0° | 120.0° |
| N2 | C9 | C10 | N | 0.7° | 0.4° |
| N2 | C9 | C10 | C11 | 179.4° | 179.6° |
| N2 | C9 | C11 | C13 | 16.3° | 163.2° |
| N2 | C9 | C11 | C12 | 53.8° | 94.6° |
| N2 | C9 | C11 | H2 | 162.2° | 51.0° |
| N2 | C9 | C10 | H7 | 179.3° | 179.7° |
| C9 | N2 | C8 | H24 | 178.7° | 180.0° |
| N | C10 | C9 | H7 | 180.0° | 179.9° |
| N | C10 | C9 | C11 | 178.7° | 179.9° |
| C10 | N | C8 | H24 | 178.2° | 179.7° |
| C10 | C9 | C11 | C13 | 163.0° | 16.3° |
| C10 | C9 | C11 | C12 | 126.9° | 85.0° |
| C10 | C9 | C11 | H2 | 17.1° | 129.4° |
| C9 | C11 | C13 | C12 | 108.0° | 107.5° |
| C9 | C11 | C13 | H2 | 146.0° | 145.1° |
| C9 | C11 | C12 | H2 | 144.1° | 144.9° |
| C9 | C11 | C12 | H3 | 140.6° | 0.0° |
| C9 | C11 | C12 | H4 | 0.5° | 144.9° |
| C11 | C9 | C10 | H7 | 1.3° | 0.1° |
| C9 | C11 | C13 | H8 | 142.5° | 145.0° |
| C9 | C11 | C13 | H9 | 1.4° | 0.0° |
| C11 | C13 | C12 | H8 | 109.5° | 107.5° |
| C11 | C13 | C12 | H9 | 109.5° | 107.5° |
| C13 | C11 | C12 | H2 | 106.0° | 107.5° |
| C11 | C13 | C12 | H3 | 109.5° | 107.5° |
| C11 | C13 | C12 | H4 | 109.5° | 107.5° |
| C11 | C13 | H8 | H9 | 144.7° | 145.7° |
| C13 | C12 | H3 | H4 | 144.7° | 145.7° |
| C12 | C13 | H8 | H9 | 144.7° | 145.7° |
| C11 | C12 | H3 | H4 | 144.8° | 145.6° |
| H2 | C11 | C12 | H3 | 3.5° | 145.0° |
| H2 | C11 | C12 | H4 | 144.6° | 0.0° |
| H2 | C11 | C13 | H8 | 3.5° | 0.0° |
| H2 | C11 | C13 | H9 | 144.5° | 145.1° |
| H3 | C12 | C13 | H8 | 0.0° | 145.0° |
| H3 | C12 | C13 | H9 | 141.0° | 0.0° |
| H4 | C12 | C13 | H8 | 141.0° | 0.0° |
| H4 | C12 | C13 | H9 | 0.0° | 145.0° |
| H10 | C17 | C18 | H11 | 0.6° | 0.0° |
| H11 | C18 | C19 | H12 | 0.7° | 0.0° |
| H14 | C22 | C23 | H15 | 65.0° | 60.0° |
| H14 | C22 | C23 | H16 | 55.0° | 60.0° |
| H14 | C22 | C23 | H17 | 175.0° | 180.0° |
| H14 | C22 | C24 | H18 | 65.6° | 60.0° |
| H14 | C22 | C24 | H19 | 174.4° | 60.0° |
| H14 | C22 | C24 | H20 | 54.4° | 179.9° |
| H15 | C23 | H16 | H17 | 120.0° | 120.0° |
| H18 | C24 | H19 | H20 | 120.0° | 119.9° |
| H21 | C7 | H22 | H23 | 120.0° | 120.0° |
