VWN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.38Å | 1.42Å | |
| C1 | N8 | sing | 1.34Å | 1.36Å | |
| C1 | C12 | doub | 1.39Å | 1.40Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | O5 | sing | 1.43Å | 1.42Å | |
| O5 | C6 | sing | 1.43Å | 1.42Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| N8 | C9 | doub | 1.30Å | 1.34Å | |
| C9 | N10 | sing | 1.35Å | 1.40Å | |
| C9 | C15 | sing | 1.51Å | 1.52Å | |
| N10 | C11 | sing | 1.35Å | 1.38Å | |
| C11 | C12 | sing | 1.40Å | 1.43Å | |
| C11 | O13 | doub | 1.22Å | 1.24Å | |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C14 | N16 | sing | 1.36Å | 1.40Å | Aromatic |
| C14 | N17 | doub | 1.30Å | 1.31Å | Aromatic |
| N16 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N16 | C24 | sing | 1.47Å | 1.46Å | |
| N17 | C18 | sing | 1.36Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.39Å | Aromatic |
| C18 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N8 | 115.7° | 120.2° |
| N2 | C1 | C12 | 123.4° | 120.2° |
| C1 | N2 | C3 | 119.6° | 121.0° |
| C1 | N2 | C7 | 120.2° | 121.0° |
| N8 | C1 | C12 | 120.9° | 119.6° |
| C1 | N8 | C9 | 118.2° | 121.3° |
| C1 | C12 | C11 | 121.4° | 118.4° |
| C1 | C12 | H12 | 119.3° | 120.8° |
| C3 | N2 | C7 | 112.4° | 118.0° |
| N2 | C3 | C4 | 110.0° | 108.4° |
| N2 | C3 | H31C | 109.4° | 109.7° |
| N2 | C3 | H32C | 109.3° | 109.7° |
| N2 | C7 | C6 | 109.9° | 108.6° |
| N2 | C7 | H71C | 109.4° | 109.7° |
| N2 | C7 | H72C | 109.4° | 109.7° |
| C3 | C4 | O5 | 111.7° | 109.2° |
| C4 | C3 | H31C | 109.4° | 109.7° |
| C4 | C3 | H32C | 109.3° | 109.7° |
| C3 | C4 | H41C | 108.9° | 109.5° |
| C3 | C4 | H42C | 108.9° | 109.5° |
| C4 | O5 | C6 | 109.8° | 114.2° |
| O5 | C4 | H41C | 108.9° | 109.5° |
| O5 | C4 | H42C | 108.9° | 109.6° |
| O5 | C6 | C7 | 111.5° | 109.3° |
| O5 | C6 | H61C | 109.0° | 109.5° |
| O5 | C6 | H62C | 108.9° | 109.5° |
| C6 | C7 | H71C | 109.4° | 109.6° |
| C6 | C7 | H72C | 109.4° | 109.5° |
| C7 | C6 | H61C | 109.0° | 109.6° |
| C7 | C6 | H62C | 109.0° | 109.3° |
| N8 | C9 | N10 | 123.3° | 121.7° |
| N8 | C9 | C15 | 118.5° | 119.1° |
| N10 | C9 | C15 | 118.2° | 119.2° |
| C9 | N10 | C11 | 121.2° | 120.3° |
| C9 | N10 | H10 | 119.4° | 119.8° |
| C9 | C15 | C14 | 111.7° | 109.5° |
| C9 | C15 | H151 | 108.9° | 109.5° |
| C9 | C15 | H152 | 108.9° | 109.5° |
| N10 | C11 | C12 | 115.0° | 118.8° |
| N10 | C11 | O13 | 119.4° | 120.6° |
| C11 | N10 | H10 | 119.4° | 119.9° |
| C12 | C11 | O13 | 125.6° | 120.6° |
| C11 | C12 | H12 | 119.3° | 120.8° |
| C15 | C14 | N16 | 122.9° | 125.0° |
| C15 | C14 | N17 | 123.7° | 124.9° |
| C14 | C15 | H151 | 108.9° | 109.4° |
| C14 | C15 | H152 | 108.9° | 109.5° |
| N16 | C14 | N17 | 113.4° | 110.1° |
| C14 | N16 | C19 | 105.2° | 107.3° |
| C14 | N16 | C24 | 130.6° | 126.3° |
| C14 | N17 | C18 | 104.7° | 109.7° |
| C19 | N16 | C24 | 124.2° | 126.4° |
| N16 | C19 | C18 | 106.0° | 106.0° |
| N16 | C19 | C20 | 131.9° | 134.1° |
| N16 | C24 | H241 | 109.5° | 109.5° |
| N16 | C24 | H242 | 109.4° | 109.4° |
| N16 | C24 | H243 | 109.5° | 109.5° |
| N17 | C18 | C19 | 110.7° | 107.0° |
| N17 | C18 | C23 | 129.7° | 133.6° |
| C19 | C18 | C23 | 119.6° | 119.4° |
| C18 | C19 | C20 | 122.1° | 119.9° |
| C18 | C23 | C22 | 118.9° | 119.9° |
| C18 | C23 | H23 | 120.6° | 120.0° |
| C19 | C20 | C21 | 117.8° | 119.7° |
| C19 | C20 | H20 | 121.1° | 120.1° |
| C20 | C21 | C22 | 120.8° | 120.5° |
| C21 | C20 | H20 | 121.1° | 120.2° |
| C20 | C21 | H21 | 119.6° | 119.7° |
| C21 | C22 | C23 | 120.9° | 120.6° |
| C22 | C21 | H21 | 119.6° | 119.7° |
| C21 | C22 | H22 | 119.5° | 119.7° |
| C22 | C23 | H23 | 120.6° | 120.1° |
| C23 | C22 | H22 | 119.6° | 119.6° |
| H31C | C3 | H32C | 109.4° | 109.7° |
| H71C | C7 | H72C | 109.4° | 109.7° |
| H41C | C4 | H42C | 109.4° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.6° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N8 | C12 | 179.2° | 179.7° |
| C1 | N2 | C3 | C7 | 149.2° | 179.7° |
| C1 | N2 | C3 | C4 | 158.7° | 129.4° |
| C1 | N2 | C7 | C6 | 158.7° | 129.5° |
| N2 | C1 | N8 | C9 | 178.7° | 180.0° |
| N2 | C1 | C12 | C11 | 178.8° | 179.7° |
| N2 | C1 | C12 | H12 | 1.2° | 0.0° |
| C1 | N2 | C3 | H31C | 38.6° | 110.9° |
| C1 | N2 | C3 | H32C | 81.2° | 9.7° |
| C1 | N2 | C7 | H71C | 81.2° | 9.7° |
| C1 | N2 | C7 | H72C | 38.6° | 110.8° |
| N8 | C1 | N2 | C3 | 162.0° | 148.5° |
| N8 | C1 | N2 | C7 | 15.2° | 31.2° |
| C1 | N8 | C9 | N10 | 0.4° | 0.0° |
| C1 | N8 | C9 | C15 | 179.0° | 180.0° |
| N8 | C1 | C12 | C11 | 0.4° | 0.5° |
| N8 | C1 | C12 | H12 | 179.6° | 179.8° |
| C12 | C1 | N2 | C3 | 17.2° | 31.3° |
| C12 | C1 | N2 | C7 | 164.0° | 149.1° |
| C12 | C1 | N8 | C9 | 0.5° | 0.3° |
| C1 | C12 | C11 | N10 | 0.1° | 0.5° |
| C1 | C12 | C11 | H12 | 180.0° | 179.7° |
| C1 | C12 | C11 | O13 | 179.6° | 179.7° |
| N2 | C3 | C4 | H31C | 120.1° | 119.7° |
| N2 | C3 | C4 | H32C | 120.1° | 119.7° |
| N2 | C3 | C4 | O5 | 55.9° | 52.3° |
| C3 | N2 | C7 | C6 | 52.3° | 50.2° |
| N2 | C3 | H31C | H32C | 119.7° | 120.5° |
| C3 | N2 | C7 | H71C | 67.7° | 170.0° |
| C3 | N2 | C7 | H72C | 172.4° | 69.5° |
| N2 | C3 | C4 | H41C | 64.5° | 172.2° |
| N2 | C3 | C4 | H42C | 176.2° | 67.7° |
| C7 | N2 | C3 | C4 | 52.1° | 50.3° |
| N2 | C7 | C6 | O5 | 56.3° | 52.0° |
| N2 | C7 | C6 | H71C | 120.1° | 119.9° |
| N2 | C7 | C6 | H72C | 120.1° | 119.7° |
| C7 | N2 | C3 | H31C | 172.2° | 69.5° |
| C7 | N2 | C3 | H32C | 68.0° | 170.0° |
| N2 | C7 | H71C | H72C | 119.8° | 120.5° |
| N2 | C7 | C6 | H61C | 64.0° | 172.0° |
| N2 | C7 | C6 | H62C | 176.6° | 67.8° |
| C3 | C4 | O5 | H41C | 120.4° | 119.9° |
| C3 | C4 | O5 | H42C | 120.3° | 120.0° |
| C3 | C4 | O5 | C6 | 60.3° | 62.6° |
| C4 | C3 | H31C | H32C | 119.8° | 120.5° |
| C3 | C4 | H41C | H42C | 119.0° | 120.1° |
| C4 | O5 | C6 | C7 | 60.5° | 62.4° |
| O5 | C4 | C3 | H31C | 176.0° | 67.4° |
| O5 | C4 | C3 | H32C | 64.2° | 172.1° |
| O5 | C4 | H41C | H42C | 119.0° | 120.2° |
| C4 | O5 | C6 | H61C | 59.8° | 177.5° |
| C4 | O5 | C6 | H62C | 179.2° | 57.3° |
| O5 | C6 | C7 | H61C | 120.3° | 120.0° |
| O5 | C6 | C7 | H62C | 120.3° | 119.8° |
| O5 | C6 | C7 | H71C | 63.7° | 171.9° |
| O5 | C6 | C7 | H72C | 176.4° | 67.7° |
| C6 | O5 | C4 | H41C | 60.1° | 177.5° |
| C6 | O5 | C4 | H42C | 179.4° | 57.4° |
| O5 | C6 | H61C | H62C | 119.1° | 120.1° |
| C6 | C7 | H71C | H72C | 119.8° | 120.3° |
| C7 | C6 | H61C | H62C | 119.1° | 120.0° |
| N8 | C9 | N10 | C15 | 179.4° | 179.9° |
| N8 | C9 | N10 | C11 | 0.1° | 0.0° |
| N8 | C9 | C15 | C14 | 66.9° | 0.0° |
| N8 | C9 | N10 | H10 | 179.9° | 180.0° |
| N8 | C9 | C15 | H151 | 53.4° | 120.0° |
| N8 | C9 | C15 | H152 | 172.8° | 120.0° |
| C9 | N10 | C11 | H10 | 180.0° | 180.0° |
| C9 | N10 | C11 | C12 | 0.0° | 0.2° |
| C9 | N10 | C11 | O13 | 179.7° | 180.0° |
| N10 | C9 | C15 | C14 | 113.7° | 180.0° |
| N10 | C9 | C15 | H151 | 126.0° | 60.1° |
| N10 | C9 | C15 | H152 | 6.6° | 59.9° |
| C15 | C9 | N10 | C11 | 179.2° | 180.0° |
| C9 | C15 | C14 | H151 | 120.3° | 120.0° |
| C9 | C15 | C14 | H152 | 120.3° | 120.1° |
| C9 | C15 | C14 | N16 | 138.6° | 89.9° |
| C9 | C15 | C14 | N17 | 42.3° | 90.3° |
| C15 | C9 | N10 | H10 | 0.8° | 0.1° |
| C9 | C15 | H151 | H152 | 119.0° | 120.0° |
| N10 | C11 | C12 | O13 | 179.7° | 179.8° |
| N10 | C11 | C12 | H12 | 179.9° | 179.8° |
| C12 | C11 | N10 | H10 | 180.0° | 179.7° |
| O13 | C11 | C12 | H12 | 0.4° | 0.0° |
| O13 | C11 | N10 | H10 | 0.3° | 0.0° |
| C15 | C14 | N16 | N17 | 179.2° | 179.8° |
| C15 | C14 | N16 | C19 | 179.0° | 180.0° |
| C15 | C14 | N16 | C24 | 0.8° | 0.1° |
| C15 | C14 | N17 | C18 | 179.0° | 180.0° |
| C14 | C15 | H151 | H152 | 119.0° | 119.9° |
| C14 | N16 | C19 | C24 | 179.8° | 179.9° |
| N16 | C14 | N17 | C18 | 0.2° | 0.2° |
| C14 | N16 | C19 | C18 | 0.1° | 0.1° |
| C14 | N16 | C19 | C20 | 179.5° | 180.0° |
| N16 | C14 | C15 | H151 | 18.3° | 30.1° |
| N16 | C14 | C15 | H152 | 101.1° | 150.0° |
| C14 | N16 | C24 | H241 | 180.0° | 89.9° |
| C14 | N16 | C24 | H242 | 60.0° | 150.1° |
| C14 | N16 | C24 | H243 | 60.0° | 30.1° |
| N17 | C14 | N16 | C19 | 0.2° | 0.2° |
| N17 | C14 | N16 | C24 | 180.0° | 179.7° |
| C14 | N17 | C18 | C19 | 0.1° | 0.2° |
| C14 | N17 | C18 | C23 | 179.4° | 180.0° |
| N17 | C14 | C15 | H151 | 162.6° | 149.7° |
| N17 | C14 | C15 | H152 | 78.0° | 29.8° |
| N16 | C19 | C18 | N17 | 0.0° | 0.0° |
| N16 | C19 | C18 | C20 | 179.6° | 179.9° |
| N16 | C19 | C18 | C23 | 179.6° | 179.9° |
| N16 | C19 | C20 | C21 | 179.3° | 179.9° |
| C19 | N16 | C24 | H241 | 0.2° | 90.0° |
| C19 | N16 | C24 | H242 | 120.2° | 30.0° |
| C19 | N16 | C24 | H243 | 119.8° | 150.0° |
| N16 | C19 | C20 | H20 | 0.6° | 0.0° |
| C24 | N16 | C19 | C18 | 179.9° | 179.8° |
| C24 | N16 | C19 | C20 | 0.4° | 0.0° |
| N16 | C24 | H241 | H242 | 120.0° | 120.0° |
| N16 | C24 | H241 | H243 | 120.0° | 120.0° |
| N16 | C24 | H242 | H243 | 120.0° | 120.0° |
| N17 | C18 | C19 | C23 | 179.6° | 179.8° |
| N17 | C18 | C19 | C20 | 179.6° | 179.9° |
| N17 | C18 | C23 | C22 | 179.4° | 179.8° |
| N17 | C18 | C23 | H23 | 0.6° | 0.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.2° |
| C19 | C18 | C23 | C22 | 0.1° | 0.4° |
| C19 | C18 | C23 | H23 | 179.9° | 179.8° |
| C18 | C19 | C20 | H20 | 179.8° | 179.9° |
| C23 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C23 | C22 | C21 | 0.2° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.8° |
| C18 | C23 | C22 | H22 | 179.8° | 179.8° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.3° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.7° |
| C21 | C22 | C23 | H23 | 179.8° | 179.6° |
| C22 | C21 | C20 | H20 | 179.9° | 180.0° |
| C23 | C22 | C21 | H21 | 180.0° | 179.6° |
| H31C | C3 | C4 | H41C | 55.6° | 52.5° |
| H31C | C3 | C4 | H42C | 63.7° | 172.6° |
| H32C | C3 | C4 | H41C | 175.4° | 68.0° |
| H32C | C3 | C4 | H42C | 56.1° | 52.1° |
| H71C | C7 | C6 | H61C | 176.0° | 68.1° |
| H71C | C7 | C6 | H62C | 56.6° | 52.0° |
| H72C | C7 | C6 | H61C | 56.1° | 52.3° |
| H72C | C7 | C6 | H62C | 63.3° | 172.4° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
| H23 | C23 | C22 | H22 | 0.2° | 0.1° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| H21 | C21 | C22 | H22 | 0.0° | 0.1° |
