MVG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C10 | sing | 1.46Å | 1.42Å | Aromatic |
| C7 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.39Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| N3 | C11 | sing | 1.40Å | 1.43Å | |
| C11 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| C11 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| N4 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| C21 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.48Å | |
| C12 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| N5 | C20 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| O1 | C17 | doub | 1.21Å | 1.30Å | |
| C16 | C17 | sing | 1.48Å | 1.49Å | |
| C16 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | O2 | sing | 1.35Å | 1.22Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.4° | 119.9° |
| C8 | C9 | C4 | 120.3° | 120.6° |
| C9 | C8 | H10 | 119.8° | 120.1° |
| C8 | C9 | H11 | 119.9° | 119.7° |
| C8 | C7 | C10 | 136.6° | 133.9° |
| C8 | C7 | C6 | 118.5° | 119.9° |
| C7 | C8 | H10 | 119.8° | 120.0° |
| C9 | C4 | N1 | 121.5° | 119.8° |
| C9 | C4 | C5 | 120.4° | 120.5° |
| C4 | C9 | H11 | 119.9° | 119.7° |
| C10 | C7 | C6 | 104.8° | 106.3° |
| C7 | C10 | N2 | 112.2° | 107.9° |
| C7 | C10 | H9 | 123.9° | 126.1° |
| C7 | C6 | C5 | 121.4° | 119.5° |
| C7 | C6 | N3 | 106.3° | 106.7° |
| C10 | N2 | N3 | 105.8° | 110.1° |
| N2 | C10 | H9 | 123.9° | 126.0° |
| N1 | C4 | C5 | 118.1° | 119.7° |
| C4 | N1 | C2 | 127.8° | 120.0° |
| C4 | N1 | H12 | 104.7° | 120.0° |
| C4 | C5 | C6 | 119.1° | 119.7° |
| C4 | C5 | H8 | 120.4° | 120.2° |
| N1 | C2 | C1 | 108.2° | 109.4° |
| N1 | C2 | C3 | 110.4° | 109.5° |
| C2 | N1 | H12 | 104.7° | 120.0° |
| N1 | C2 | H13 | 108.8° | 109.5° |
| C5 | C6 | N3 | 132.1° | 133.8° |
| C6 | C5 | H8 | 120.5° | 120.1° |
| C6 | N3 | N2 | 110.9° | 109.0° |
| C6 | N3 | C11 | 129.5° | 125.5° |
| N2 | N3 | C11 | 118.9° | 125.5° |
| C1 | C2 | C3 | 112.3° | 109.5° |
| C1 | C2 | H13 | 108.5° | 109.4° |
| C2 | C1 | H17 | 109.5° | 109.4° |
| C2 | C1 | H18 | 109.5° | 109.4° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C3 | C2 | H13 | 108.5° | 109.5° |
| C2 | C3 | H14 | 109.5° | 109.4° |
| C2 | C3 | H15 | 109.5° | 109.5° |
| C2 | C3 | H16 | 109.5° | 109.5° |
| N3 | C11 | N4 | 116.6° | 120.0° |
| N3 | C11 | C21 | 121.4° | 120.0° |
| N4 | C11 | C21 | 121.7° | 120.0° |
| C11 | N4 | C12 | 118.1° | 119.8° |
| C11 | C21 | N5 | 120.3° | 120.1° |
| C11 | C21 | H7 | 119.8° | 119.9° |
| N4 | C12 | C13 | 115.9° | 120.0° |
| N4 | C12 | C20 | 120.4° | 119.9° |
| C21 | N5 | C20 | 118.2° | 120.1° |
| N5 | C21 | H7 | 119.8° | 119.9° |
| C15 | C14 | C13 | 121.3° | 120.0° |
| C14 | C15 | C16 | 120.6° | 120.0° |
| C14 | C15 | H2 | 119.7° | 120.0° |
| C15 | C14 | H3 | 119.4° | 120.0° |
| C14 | C13 | C12 | 120.8° | 120.0° |
| C14 | C13 | C19 | 117.9° | 120.0° |
| C13 | C14 | H3 | 119.4° | 120.0° |
| C13 | C12 | C20 | 123.5° | 120.1° |
| C12 | C13 | C19 | 121.3° | 120.0° |
| C12 | C20 | N5 | 121.1° | 120.1° |
| C12 | C20 | H6 | 119.4° | 119.9° |
| N5 | C20 | H6 | 119.4° | 120.0° |
| C15 | C16 | C17 | 121.0° | 120.0° |
| C15 | C16 | C18 | 118.5° | 119.9° |
| C16 | C15 | H2 | 119.7° | 120.0° |
| C13 | C19 | C18 | 121.1° | 120.0° |
| C13 | C19 | H5 | 119.4° | 119.9° |
| O1 | C17 | C16 | 116.1° | 120.0° |
| O1 | C17 | O2 | 122.8° | 120.0° |
| C17 | C16 | C18 | 120.4° | 120.0° |
| C16 | C17 | O2 | 120.9° | 120.0° |
| C16 | C18 | C19 | 120.7° | 120.0° |
| C16 | C18 | H4 | 119.7° | 120.0° |
| C19 | C18 | H4 | 119.7° | 120.0° |
| C18 | C19 | H5 | 119.4° | 120.1° |
| C17 | O2 | H1 | 109.5° | 117.0° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H14 | C3 | H16 | 109.4° | 109.4° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.4° | 109.5° |
| H17 | C1 | H19 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H10 | 180.0° | 179.6° |
| C8 | C9 | C4 | H11 | 180.0° | 179.6° |
| C9 | C8 | C7 | C10 | 175.3° | 179.9° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C9 | C4 | N1 | 177.1° | 179.9° |
| C8 | C9 | C4 | C5 | 0.6° | 0.5° |
| C7 | C8 | C9 | C4 | 0.0° | 0.4° |
| C8 | C7 | C10 | C6 | 175.7° | 179.9° |
| C8 | C7 | C10 | N2 | 174.6° | 179.9° |
| C8 | C7 | C6 | C5 | 0.8° | 0.2° |
| C8 | C7 | C6 | N3 | 174.9° | 179.8° |
| C8 | C7 | C10 | H9 | 5.4° | 0.2° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C9 | C4 | N1 | C5 | 177.8° | 179.5° |
| C9 | C4 | N1 | C2 | 169.6° | 0.1° |
| C9 | C4 | C5 | C6 | 1.4° | 0.3° |
| C9 | C4 | C5 | H8 | 178.7° | 179.6° |
| C4 | C9 | C8 | H10 | 180.0° | 180.0° |
| C9 | C4 | N1 | H12 | 47.2° | 180.0° |
| C7 | C10 | N2 | H9 | 180.0° | 179.9° |
| C10 | C7 | C6 | C5 | 177.4° | 179.8° |
| C10 | C7 | C6 | N3 | 1.7° | 0.1° |
| C7 | C10 | N2 | N3 | 0.1° | 0.1° |
| C10 | C7 | C8 | H10 | 4.8° | 0.3° |
| C6 | C7 | C10 | N2 | 1.0° | 0.0° |
| C7 | C6 | C5 | C4 | 1.4° | 0.1° |
| C7 | C6 | C5 | N3 | 174.4° | 179.9° |
| C7 | C6 | N3 | N2 | 1.8° | 0.2° |
| C7 | C6 | N3 | C11 | 168.4° | 180.0° |
| C7 | C6 | C5 | H8 | 178.6° | 180.0° |
| C6 | C7 | C10 | H9 | 179.0° | 179.9° |
| C6 | C7 | C8 | H10 | 180.0° | 179.6° |
| C10 | N2 | N3 | C6 | 1.2° | 0.2° |
| C10 | N2 | N3 | C11 | 170.2° | 180.0° |
| C4 | N1 | C2 | H12 | 122.4° | 179.9° |
| N1 | C4 | C5 | C6 | 176.5° | 179.8° |
| C4 | N1 | C2 | C1 | 168.8° | 85.0° |
| C4 | N1 | C2 | C3 | 68.0° | 154.9° |
| N1 | C4 | C5 | H8 | 3.5° | 0.1° |
| N1 | C4 | C9 | H11 | 2.9° | 0.3° |
| C4 | N1 | C2 | H13 | 51.1° | 34.9° |
| C5 | C4 | N1 | C2 | 12.6° | 179.5° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | N3 | 173.0° | 180.0° |
| C5 | C4 | C9 | H11 | 179.4° | 179.9° |
| C5 | C4 | N1 | H12 | 135.0° | 0.4° |
| N1 | C2 | C1 | C3 | 122.0° | 120.0° |
| N1 | C2 | C1 | H13 | 118.0° | 119.9° |
| N1 | C2 | C3 | H13 | 119.2° | 120.0° |
| N1 | C2 | C3 | H14 | 180.0° | 60.0° |
| N1 | C2 | C3 | H15 | 60.0° | 180.0° |
| N1 | C2 | C3 | H16 | 60.0° | 60.0° |
| N1 | C2 | C1 | H17 | 180.0° | 180.0° |
| N1 | C2 | C1 | H18 | 60.0° | 60.1° |
| N1 | C2 | C1 | H19 | 60.0° | 59.9° |
| C5 | C6 | N3 | N2 | 176.9° | 179.7° |
| C5 | C6 | N3 | C11 | 6.6° | 0.0° |
| C6 | N3 | N2 | C11 | 171.4° | 179.8° |
| C6 | N3 | C11 | N4 | 12.5° | 25.0° |
| C6 | N3 | C11 | C21 | 161.5° | 155.0° |
| N3 | C6 | C5 | H8 | 7.0° | 0.1° |
| N2 | N3 | C11 | N4 | 177.9° | 154.8° |
| N2 | N3 | C11 | C21 | 8.1° | 25.3° |
| N3 | N2 | C10 | H9 | 180.0° | 180.0° |
| C1 | C2 | C3 | H13 | 120.0° | 120.0° |
| C1 | C2 | N1 | H12 | 68.8° | 95.1° |
| C1 | C2 | C3 | H14 | 59.2° | 60.1° |
| C1 | C2 | C3 | H15 | 179.2° | 60.0° |
| C1 | C2 | C3 | H16 | 60.8° | 180.0° |
| C2 | C1 | H17 | H18 | 120.0° | 119.9° |
| C2 | C1 | H17 | H19 | 120.0° | 120.1° |
| C2 | C1 | H18 | H19 | 120.0° | 120.0° |
| C3 | C2 | N1 | H12 | 54.4° | 25.0° |
| C2 | C3 | H14 | H15 | 120.0° | 120.0° |
| C2 | C3 | H14 | H16 | 120.0° | 119.9° |
| C2 | C3 | H15 | H16 | 120.0° | 120.0° |
| C3 | C2 | C1 | H17 | 58.0° | 59.9° |
| C3 | C2 | C1 | H18 | 62.1° | 60.0° |
| C3 | C2 | C1 | H19 | 178.0° | 180.0° |
| N3 | C11 | N4 | C21 | 174.0° | 180.0° |
| N3 | C11 | N4 | C12 | 171.7° | 180.0° |
| N3 | C11 | C21 | N5 | 173.5° | 179.8° |
| N3 | C11 | C21 | H7 | 6.5° | 0.0° |
| N4 | C11 | C21 | N5 | 0.2° | 0.3° |
| C11 | N4 | C12 | C13 | 173.1° | 179.9° |
| C11 | N4 | C12 | C20 | 3.3° | 0.2° |
| N4 | C11 | C21 | H7 | 179.8° | 180.0° |
| C21 | C11 | N4 | C12 | 2.3° | 0.0° |
| C11 | C21 | N5 | H7 | 180.0° | 179.8° |
| C11 | C21 | N5 | C20 | 0.8° | 0.3° |
| N4 | C12 | C13 | C14 | 9.5° | 174.8° |
| N4 | C12 | C13 | C20 | 176.3° | 179.7° |
| N4 | C12 | C20 | N5 | 2.3° | 0.2° |
| N4 | C12 | C13 | C19 | 170.9° | 5.6° |
| N4 | C12 | C20 | H6 | 177.7° | 179.7° |
| C21 | N5 | C20 | C12 | 0.2° | 0.0° |
| C21 | N5 | C20 | H6 | 179.8° | 180.0° |
| C15 | C14 | C13 | H3 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.5° | 180.0° |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | C19 | 0.1° | 0.3° |
| C14 | C15 | C16 | C17 | 173.8° | 180.0° |
| C14 | C15 | C16 | C18 | 1.9° | 0.2° |
| C14 | C13 | C12 | C19 | 179.6° | 179.7° |
| C14 | C13 | C12 | C20 | 174.3° | 5.0° |
| C13 | C14 | C15 | C16 | 1.3° | 0.1° |
| C14 | C13 | C19 | C18 | 0.4° | 0.3° |
| C13 | C14 | C15 | H2 | 178.7° | 180.0° |
| C14 | C13 | C19 | H5 | 179.6° | 179.7° |
| C13 | C12 | C20 | N5 | 173.8° | 179.9° |
| C12 | C13 | C19 | C18 | 179.9° | 180.0° |
| C12 | C13 | C14 | H3 | 0.5° | 0.1° |
| C12 | C13 | C19 | H5 | 0.1° | 0.0° |
| C13 | C12 | C20 | H6 | 6.2° | 0.0° |
| C12 | C20 | N5 | H6 | 180.0° | 179.9° |
| C20 | C12 | C13 | C19 | 5.4° | 174.7° |
| C20 | N5 | C21 | H7 | 179.2° | 180.0° |
| C15 | C16 | C17 | O1 | 3.8° | 179.7° |
| C15 | C16 | C17 | C18 | 175.6° | 179.7° |
| C15 | C16 | C18 | C19 | 1.3° | 0.2° |
| C15 | C16 | C17 | O2 | 170.8° | 0.3° |
| C16 | C15 | C14 | H3 | 178.7° | 180.0° |
| C15 | C16 | C18 | H4 | 178.7° | 179.7° |
| C13 | C19 | C18 | C16 | 0.2° | 0.0° |
| C13 | C19 | C18 | H5 | 180.0° | 180.0° |
| C19 | C13 | C14 | H3 | 179.9° | 179.8° |
| C13 | C19 | C18 | H4 | 179.8° | 180.0° |
| O1 | C17 | C16 | O2 | 174.6° | 180.0° |
| O1 | C17 | C16 | C18 | 179.4° | 0.0° |
| O1 | C17 | O2 | H1 | 0.0° | 0.0° |
| C17 | C16 | C18 | C19 | 174.4° | 180.0° |
| C16 | C17 | O2 | H1 | 174.2° | 180.0° |
| C17 | C16 | C15 | H2 | 6.2° | 0.0° |
| C17 | C16 | C18 | H4 | 5.6° | 0.0° |
| C16 | C18 | C19 | H4 | 180.0° | 180.0° |
| C18 | C16 | C17 | O2 | 4.8° | 180.0° |
| C18 | C16 | C15 | H2 | 178.1° | 179.7° |
| C16 | C18 | C19 | H5 | 179.8° | 180.0° |
| H2 | C15 | C14 | H3 | 1.3° | 0.1° |
| H4 | C18 | C19 | H5 | 0.2° | 0.0° |
| H10 | C8 | C9 | H11 | 0.1° | 0.4° |
| H12 | N1 | C2 | H13 | 173.5° | 145.0° |
| H13 | C2 | C3 | H14 | 60.8° | 180.0° |
| H13 | C2 | C3 | H15 | 59.2° | 60.0° |
| H13 | C2 | C3 | H16 | 179.2° | 60.1° |
| H13 | C2 | C1 | H17 | 62.0° | 60.1° |
| H13 | C2 | C1 | H18 | 177.9° | 180.0° |
| H13 | C2 | C1 | H19 | 58.0° | 60.0° |
| H14 | C3 | H15 | H16 | 120.0° | 120.0° |
| H17 | C1 | H18 | H19 | 119.9° | 120.1° |
