VZJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| N6 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | N7 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | C10 | sing | 1.48Å | 1.48Å | |
| C13 | O2 | sing | 1.43Å | 1.43Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C11 | sing | 1.36Å | 1.38Å | |
| C11 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N5 | sing | 1.40Å | 1.41Å | |
| N5 | C4 | sing | 1.39Å | 1.43Å | |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| O3 | C17 | doub | 1.21Å | 1.23Å | |
| C5 | C1 | sing | 1.48Å | 1.50Å | |
| C5 | N4 | sing | 1.35Å | 1.33Å | |
| C1 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C20 | C18 | sing | 1.53Å | 1.51Å | |
| C20 | C19 | sing | 1.53Å | 1.48Å | |
| C21 | N4 | sing | 1.47Å | 1.45Å | |
| C17 | N3 | sing | 1.35Å | 1.35Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C2 | N3 | sing | 1.39Å | 1.40Å | |
| C2 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 115.7° | 118.6° |
| C15 | C14 | N6 | 123.3° | 119.2° |
| C14 | C15 | H6 | 122.1° | 120.7° |
| C15 | C14 | H21 | 118.4° | 120.4° |
| C15 | C16 | N7 | 123.5° | 119.2° |
| C15 | C16 | H5 | 118.3° | 120.4° |
| C16 | C15 | H6 | 122.2° | 120.7° |
| C14 | N6 | C12 | 115.7° | 120.8° |
| N6 | C14 | H21 | 118.3° | 120.4° |
| C16 | N7 | C12 | 115.8° | 120.8° |
| N7 | C16 | H5 | 118.2° | 120.4° |
| N6 | C12 | N7 | 126.0° | 121.5° |
| N6 | C12 | C10 | 116.9° | 119.2° |
| N7 | C12 | C10 | 117.1° | 119.3° |
| C12 | C10 | C9 | 119.2° | 120.1° |
| C12 | C10 | C11 | 122.4° | 120.1° |
| C13 | O2 | C11 | 117.0° | 117.0° |
| O2 | C13 | H1 | 109.5° | 109.5° |
| O2 | C13 | H2 | 109.5° | 109.5° |
| O2 | C13 | H3 | 109.5° | 109.5° |
| C9 | C10 | C11 | 118.4° | 119.7° |
| C10 | C9 | C8 | 120.9° | 120.1° |
| C10 | C9 | H20 | 119.5° | 120.0° |
| C10 | C11 | O2 | 121.1° | 120.1° |
| C10 | C11 | C6 | 120.6° | 119.7° |
| C9 | C8 | C7 | 120.7° | 120.3° |
| C9 | C8 | H19 | 119.6° | 119.9° |
| C8 | C9 | H20 | 119.6° | 119.9° |
| O2 | C11 | C6 | 118.3° | 120.2° |
| C11 | C6 | C7 | 119.4° | 119.9° |
| C11 | C6 | N5 | 117.4° | 120.0° |
| C8 | C7 | C6 | 120.1° | 120.2° |
| C8 | C7 | H18 | 120.0° | 119.9° |
| C7 | C8 | H19 | 119.7° | 119.8° |
| C7 | C6 | N5 | 123.2° | 120.0° |
| C6 | C7 | H18 | 120.0° | 119.9° |
| C6 | N5 | C4 | 132.3° | 120.0° |
| C6 | N5 | H17 | 113.8° | 120.0° |
| N5 | C4 | C3 | 123.4° | 121.1° |
| N5 | C4 | C1 | 119.7° | 121.1° |
| C4 | N5 | H17 | 113.9° | 120.0° |
| O1 | C5 | C1 | 121.2° | 120.1° |
| O1 | C5 | N4 | 122.9° | 120.0° |
| C3 | C4 | C1 | 116.6° | 117.8° |
| C4 | C3 | C2 | 118.6° | 118.0° |
| C4 | C3 | H14 | 120.7° | 121.0° |
| C4 | C1 | C5 | 122.8° | 120.1° |
| C4 | C1 | N1 | 121.3° | 119.6° |
| C3 | C2 | N3 | 125.3° | 120.0° |
| C3 | C2 | N2 | 122.7° | 120.0° |
| C2 | C3 | H14 | 120.7° | 121.0° |
| O3 | C17 | N3 | 123.7° | 120.0° |
| O3 | C17 | C18 | 121.8° | 120.0° |
| C1 | C5 | N4 | 115.9° | 120.0° |
| C5 | C1 | N1 | 115.8° | 120.2° |
| C5 | N4 | C21 | 121.8° | 120.0° |
| C5 | N4 | H16 | 119.1° | 120.0° |
| C1 | N1 | N2 | 121.0° | 122.2° |
| C18 | C20 | C19 | 60.7° | 60.0° |
| C20 | C18 | C17 | 117.6° | 117.5° |
| C20 | C18 | C19 | 58.7° | 60.0° |
| C20 | C18 | H4 | 116.9° | 117.5° |
| C18 | C20 | H9 | 119.9° | 117.5° |
| C18 | C20 | H10 | 119.9° | 117.5° |
| C20 | C19 | C18 | 60.7° | 60.0° |
| C20 | C19 | H7 | 119.9° | 117.5° |
| C20 | C19 | H8 | 119.9° | 117.5° |
| C19 | C20 | H9 | 119.9° | 117.5° |
| C19 | C20 | H10 | 119.9° | 117.5° |
| N4 | C21 | H11 | 109.5° | 109.5° |
| N4 | C21 | H12 | 109.5° | 109.4° |
| N4 | C21 | H13 | 109.5° | 109.5° |
| C21 | N4 | H16 | 119.1° | 120.0° |
| N3 | C17 | C18 | 114.5° | 120.0° |
| C17 | N3 | C2 | 127.5° | 120.0° |
| C17 | N3 | H15 | 116.2° | 120.0° |
| C17 | C18 | C19 | 117.8° | 117.5° |
| C17 | C18 | H4 | 116.5° | 115.5° |
| N3 | C2 | N2 | 112.1° | 120.0° |
| C2 | N3 | H15 | 116.3° | 120.0° |
| C2 | N2 | N1 | 119.7° | 122.5° |
| C19 | C18 | H4 | 116.9° | 117.5° |
| C18 | C19 | H7 | 119.9° | 117.5° |
| C18 | C19 | H8 | 119.9° | 117.5° |
| H1 | C13 | H2 | 109.5° | 109.4° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.4° | 109.5° |
| H7 | C19 | H8 | 109.4° | 115.6° |
| H9 | C20 | H10 | 109.4° | 115.6° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H13 | 109.4° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| C15 | C14 | N6 | H21 | 180.0° | 179.9° |
| C14 | C15 | C16 | N7 | 0.1° | 0.0° |
| C15 | C14 | N6 | C12 | 0.4° | 0.2° |
| C14 | C15 | C16 | H5 | 179.8° | 179.7° |
| C16 | C15 | C14 | N6 | 0.8° | 0.0° |
| C15 | C16 | N7 | H5 | 180.0° | 179.7° |
| C15 | C16 | N7 | C12 | 0.8° | 0.2° |
| C16 | C15 | C14 | H21 | 179.2° | 180.0° |
| C14 | N6 | C12 | N7 | 0.8° | 0.4° |
| C14 | N6 | C12 | C10 | 178.9° | 180.0° |
| N6 | C14 | C15 | H6 | 179.2° | 179.9° |
| C16 | N7 | C12 | N6 | 1.4° | 0.5° |
| C16 | N7 | C12 | C10 | 178.3° | 180.0° |
| N7 | C16 | C15 | H6 | 179.9° | 180.0° |
| N6 | C12 | N7 | C10 | 179.7° | 179.5° |
| N6 | C12 | C10 | C9 | 28.2° | 179.5° |
| N6 | C12 | C10 | C11 | 149.9° | 0.5° |
| C12 | N6 | C14 | H21 | 179.6° | 179.7° |
| N7 | C12 | C10 | C9 | 152.1° | 0.0° |
| N7 | C12 | C10 | C11 | 29.8° | 180.0° |
| C12 | N7 | C16 | H5 | 179.2° | 180.0° |
| C12 | C10 | C9 | C11 | 178.2° | 180.0° |
| C12 | C10 | C9 | C8 | 178.2° | 180.0° |
| C12 | C10 | C11 | O2 | 1.4° | 0.3° |
| C12 | C10 | C11 | C6 | 178.4° | 180.0° |
| C12 | C10 | C9 | H20 | 1.9° | 0.0° |
| C13 | O2 | C11 | C10 | 87.3° | 90.3° |
| C13 | O2 | C11 | C6 | 92.5° | 90.0° |
| O2 | C13 | H1 | H2 | 120.0° | 120.0° |
| O2 | C13 | H1 | H3 | 120.0° | 120.0° |
| O2 | C13 | H2 | H3 | 120.0° | 120.1° |
| C10 | C9 | C8 | H20 | 180.0° | 180.0° |
| C9 | C10 | C11 | O2 | 179.5° | 179.7° |
| C9 | C10 | C11 | C6 | 0.3° | 0.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C10 | C9 | C8 | H19 | 179.8° | 180.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.0° |
| C10 | C11 | O2 | C6 | 179.8° | 179.7° |
| C10 | C11 | C6 | C7 | 0.4° | 0.0° |
| C10 | C11 | C6 | N5 | 178.8° | 179.9° |
| C11 | C10 | C9 | H20 | 179.9° | 180.0° |
| C9 | C8 | C7 | H19 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H18 | 179.9° | 180.0° |
| O2 | C11 | C6 | C7 | 179.4° | 179.7° |
| O2 | C11 | C6 | N5 | 1.4° | 0.2° |
| C11 | O2 | C13 | H1 | 180.0° | 59.9° |
| C11 | O2 | C13 | H2 | 60.0° | 60.0° |
| C11 | O2 | C13 | H3 | 60.0° | 180.0° |
| C11 | C6 | C7 | C8 | 0.2° | 0.0° |
| C11 | C6 | C7 | N5 | 179.1° | 179.9° |
| C11 | C6 | N5 | C4 | 155.2° | 176.9° |
| C11 | C6 | N5 | H17 | 24.8° | 3.1° |
| C11 | C6 | C7 | H18 | 179.8° | 179.9° |
| C8 | C7 | C6 | H18 | 180.0° | 180.0° |
| C8 | C7 | C6 | N5 | 178.9° | 179.9° |
| C7 | C8 | C9 | H20 | 179.7° | 180.0° |
| C7 | C6 | N5 | C4 | 25.6° | 3.1° |
| C7 | C6 | N5 | H17 | 154.4° | 176.9° |
| C6 | C7 | C8 | H19 | 179.9° | 179.9° |
| C6 | N5 | C4 | H17 | 180.0° | 180.0° |
| C6 | N5 | C4 | C3 | 6.4° | 101.6° |
| C6 | N5 | C4 | C1 | 179.1° | 78.3° |
| N5 | C6 | C7 | H18 | 1.1° | 0.0° |
| N5 | C4 | C3 | C1 | 174.6° | 179.9° |
| N5 | C4 | C3 | C2 | 172.4° | 180.0° |
| N5 | C4 | C1 | C5 | 11.7° | 0.3° |
| N5 | C4 | C1 | N1 | 171.7° | 180.0° |
| N5 | C4 | C3 | H14 | 7.6° | 0.0° |
| O1 | C5 | C1 | C4 | 15.0° | 3.9° |
| O1 | C5 | C1 | N4 | 177.3° | 180.0° |
| O1 | C5 | C1 | N1 | 161.8° | 175.8° |
| O1 | C5 | N4 | C21 | 9.8° | 0.0° |
| O1 | C5 | N4 | H16 | 170.2° | 179.9° |
| C4 | C3 | C2 | H14 | 180.0° | 180.0° |
| C3 | C4 | C1 | C5 | 173.5° | 179.7° |
| C3 | C4 | C1 | N1 | 3.2° | 0.1° |
| C4 | C3 | C2 | N3 | 179.6° | 180.0° |
| C4 | C3 | C2 | N2 | 0.3° | 0.1° |
| C3 | C4 | N5 | H17 | 173.6° | 78.4° |
| C1 | C4 | C3 | C2 | 2.3° | 0.1° |
| C4 | C1 | C5 | N1 | 176.8° | 179.7° |
| C4 | C1 | C5 | N4 | 167.7° | 176.2° |
| C4 | C1 | N1 | N2 | 2.1° | 0.1° |
| C1 | C4 | C3 | H14 | 177.8° | 180.0° |
| C1 | C4 | N5 | H17 | 0.9° | 101.7° |
| C3 | C2 | N3 | C17 | 1.1° | 174.7° |
| C3 | C2 | N3 | N2 | 179.9° | 179.9° |
| C3 | C2 | N2 | N1 | 0.9° | 0.1° |
| C3 | C2 | N3 | H15 | 178.8° | 5.2° |
| O3 | C17 | C18 | C20 | 25.9° | 68.7° |
| O3 | C17 | N3 | C18 | 177.8° | 180.0° |
| O3 | C17 | N3 | C2 | 6.0° | 5.2° |
| O3 | C17 | C18 | C19 | 41.2° | 0.1° |
| O3 | C17 | C18 | H4 | 172.2° | 145.6° |
| O3 | C17 | N3 | H15 | 174.0° | 174.8° |
| C1 | C5 | N4 | C21 | 167.5° | 180.0° |
| C5 | C1 | N1 | N2 | 174.8° | 179.8° |
| C1 | C5 | N4 | H16 | 12.5° | 0.1° |
| N4 | C5 | C1 | N1 | 15.5° | 4.2° |
| C5 | N4 | C21 | H16 | 180.0° | 179.9° |
| C5 | N4 | C21 | H11 | 180.0° | 59.9° |
| C5 | N4 | C21 | H12 | 60.0° | 60.0° |
| C5 | N4 | C21 | H13 | 60.0° | 180.0° |
| C1 | N1 | N2 | C2 | 0.0° | 0.1° |
| C18 | C20 | C19 | H9 | 109.7° | 107.4° |
| C18 | C20 | C19 | H10 | 109.6° | 107.5° |
| C20 | C18 | C17 | N3 | 151.9° | 111.4° |
| C20 | C18 | C17 | C19 | 67.2° | 68.6° |
| C20 | C18 | C17 | H4 | 146.3° | 145.7° |
| C20 | C18 | C19 | H4 | 106.5° | 107.5° |
| C18 | C20 | C19 | H7 | 109.7° | 107.5° |
| C18 | C20 | C19 | H8 | 109.7° | 107.5° |
| C18 | C20 | H9 | H10 | 144.3° | 145.6° |
| C20 | C19 | H7 | H8 | 144.4° | 145.7° |
| C19 | C20 | H9 | H10 | 144.4° | 145.8° |
| N4 | C21 | H11 | H12 | 120.0° | 120.0° |
| N4 | C21 | H11 | H13 | 120.0° | 120.0° |
| N4 | C21 | H12 | H13 | 120.0° | 120.0° |
| C17 | N3 | C2 | H15 | 180.0° | 180.0° |
| C17 | N3 | C2 | N2 | 179.0° | 5.3° |
| N3 | C17 | C18 | C19 | 140.9° | 180.0° |
| N3 | C17 | C18 | H4 | 5.6° | 34.3° |
| C18 | C17 | N3 | C2 | 171.8° | 174.8° |
| C17 | C18 | C19 | H4 | 146.4° | 145.0° |
| C17 | C18 | C19 | H7 | 143.3° | 0.0° |
| C17 | C18 | C19 | H8 | 2.6° | 145.0° |
| C17 | C18 | C20 | H9 | 143.1° | 145.0° |
| C17 | C18 | C20 | H10 | 2.4° | 0.0° |
| C18 | C17 | N3 | H15 | 8.3° | 5.2° |
| N3 | C2 | N2 | N1 | 179.2° | 180.0° |
| N3 | C2 | C3 | H14 | 0.4° | 0.0° |
| N2 | C2 | C3 | H14 | 179.7° | 180.0° |
| N2 | C2 | N3 | H15 | 1.1° | 174.7° |
| C18 | C19 | H7 | H8 | 144.4° | 145.6° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H4 | C18 | C19 | H7 | 3.1° | 145.0° |
| H4 | C18 | C19 | H8 | 143.8° | 0.0° |
| H4 | C18 | C20 | H9 | 3.1° | 0.1° |
| H4 | C18 | C20 | H10 | 143.8° | 145.0° |
| H5 | C16 | C15 | H6 | 0.2° | 0.3° |
| H6 | C15 | C14 | H21 | 0.8° | 0.0° |
| H7 | C19 | C20 | H9 | 0.0° | 145.1° |
| H7 | C19 | C20 | H10 | 140.7° | 0.0° |
| H8 | C19 | C20 | H9 | 140.6° | 0.0° |
| H8 | C19 | C20 | H10 | 0.0° | 145.1° |
| H11 | C21 | H12 | H13 | 119.9° | 120.0° |
| H11 | C21 | N4 | H16 | 0.0° | 120.0° |
| H12 | C21 | N4 | H16 | 120.0° | 120.1° |
| H13 | C21 | N4 | H16 | 120.0° | 0.1° |
| H18 | C7 | C8 | H19 | 0.1° | 0.1° |
| H19 | C8 | C9 | H20 | 0.2° | 0.0° |
