V01
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | N | sing | 1.46Å | 1.47Å | |
| C5 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C9 | doub | 1.22Å | 1.24Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.48Å | 1.49Å | |
| C8 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| N | C | sing | 1.35Å | 1.35Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C9 | N1 | sing | 1.35Å | 1.35Å | |
| C | C16 | sing | 1.48Å | 1.51Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.53Å | 1.49Å | |
| N1 | C10 | sing | 1.39Å | 1.41Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | N4 | sing | 1.40Å | 1.40Å | |
| C18 | O2 | sing | 1.36Å | 1.36Å | |
| N4 | C20 | sing | 1.35Å | 1.35Å | |
| O2 | C19 | sing | 1.43Å | 1.41Å | |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C20 | O3 | doub | 1.21Å | 1.24Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 121.1° | 120.2° |
| C6 | C7 | C8 | 120.8° | 119.8° |
| C7 | C6 | H3 | 119.5° | 119.9° |
| C6 | C7 | H5 | 119.6° | 120.1° |
| C6 | C5 | C4 | 119.3° | 119.9° |
| C6 | C5 | C15 | 118.2° | 120.3° |
| C5 | C6 | H3 | 119.5° | 119.9° |
| C7 | C8 | C9 | 115.2° | 120.2° |
| C7 | C8 | C14 | 118.5° | 119.7° |
| C8 | C7 | H5 | 119.6° | 120.1° |
| C5 | C4 | N | 113.9° | 109.4° |
| C4 | C5 | C15 | 122.5° | 119.9° |
| C5 | C4 | H1 | 108.3° | 109.5° |
| C5 | C4 | H2 | 108.4° | 109.4° |
| C4 | N | C | 119.8° | 120.0° |
| C4 | N | C1 | 116.8° | 120.0° |
| N | C4 | H1 | 108.4° | 109.5° |
| N | C4 | H2 | 108.4° | 109.5° |
| C5 | C15 | C14 | 121.1° | 120.2° |
| C5 | C15 | H10 | 119.5° | 119.9° |
| O1 | C9 | C8 | 120.1° | 120.0° |
| O1 | C9 | N1 | 123.9° | 120.0° |
| O | C | N | 119.9° | 120.0° |
| O | C | C16 | 120.3° | 120.0° |
| C9 | C8 | C14 | 126.1° | 120.1° |
| C8 | C9 | N1 | 115.8° | 120.0° |
| C8 | C14 | C15 | 120.4° | 119.8° |
| C8 | C14 | H9 | 119.8° | 120.1° |
| C1 | C2 | C3 | 60.0° | 60.0° |
| C2 | C1 | N | 116.6° | 117.5° |
| C2 | C1 | C3 | 60.2° | 60.0° |
| C2 | C1 | H17 | 116.0° | 117.5° |
| C1 | C2 | H20 | 120.0° | 117.5° |
| C1 | C2 | H21 | 120.0° | 117.5° |
| C2 | C3 | C1 | 59.8° | 60.0° |
| C2 | C3 | H18 | 120.0° | 117.6° |
| C2 | C3 | H19 | 120.0° | 117.5° |
| C3 | C2 | H20 | 120.0° | 117.5° |
| C3 | C2 | H21 | 120.0° | 117.5° |
| C | N | C1 | 123.4° | 120.0° |
| N | C | C16 | 119.6° | 120.0° |
| N | C1 | C3 | 120.2° | 117.5° |
| N | C1 | H17 | 116.2° | 115.6° |
| C9 | N1 | C10 | 128.1° | 120.0° |
| C9 | N1 | H4 | 116.0° | 120.0° |
| C | C16 | C23 | 119.3° | 120.0° |
| C | C16 | C17 | 121.6° | 120.1° |
| C15 | C14 | H9 | 119.8° | 120.1° |
| C14 | C15 | H10 | 119.5° | 119.9° |
| C3 | C1 | H17 | 115.9° | 117.5° |
| C1 | C3 | H18 | 120.0° | 117.5° |
| C1 | C3 | H19 | 120.0° | 117.5° |
| N1 | C10 | C11 | 123.7° | 120.5° |
| N1 | C10 | N3 | 114.0° | 120.5° |
| C10 | N1 | H4 | 116.0° | 120.0° |
| C10 | C11 | C12 | 116.7° | 118.3° |
| C11 | C10 | N3 | 122.2° | 119.0° |
| C10 | C11 | H6 | 121.6° | 120.8° |
| C11 | C12 | N2 | 123.1° | 119.2° |
| C12 | C11 | H6 | 121.7° | 120.8° |
| C11 | C12 | H7 | 118.4° | 120.4° |
| C16 | C23 | C22 | 121.1° | 120.1° |
| C23 | C16 | C17 | 119.1° | 119.9° |
| C16 | C23 | H16 | 119.5° | 120.0° |
| C23 | C22 | C21 | 119.7° | 120.0° |
| C23 | C22 | H15 | 120.1° | 120.0° |
| C22 | C23 | H16 | 119.4° | 119.9° |
| C16 | C17 | C18 | 119.5° | 119.8° |
| C16 | C17 | H14 | 120.2° | 120.1° |
| C10 | N3 | C13 | 115.3° | 120.7° |
| C12 | N2 | C13 | 114.8° | 121.0° |
| N2 | C12 | H7 | 118.4° | 120.4° |
| N3 | C13 | N2 | 127.8° | 121.9° |
| N3 | C13 | H8 | 116.1° | 119.1° |
| C22 | C21 | C18 | 119.4° | 120.2° |
| C22 | C21 | N4 | 122.1° | 120.5° |
| C21 | C22 | H15 | 120.2° | 120.0° |
| N2 | C13 | H8 | 116.1° | 119.0° |
| C17 | C18 | C21 | 121.2° | 120.0° |
| C17 | C18 | O2 | 117.8° | 120.6° |
| C18 | C17 | H14 | 120.2° | 120.1° |
| C18 | C21 | N4 | 118.5° | 119.3° |
| C21 | C18 | O2 | 120.8° | 119.4° |
| C21 | N4 | C20 | 124.3° | 119.1° |
| C21 | N4 | H11 | 117.9° | 120.4° |
| C18 | O2 | C19 | 118.6° | 116.6° |
| N4 | C20 | C19 | 115.3° | 119.8° |
| N4 | C20 | O3 | 122.4° | 120.1° |
| C20 | N4 | H11 | 117.9° | 120.5° |
| O2 | C19 | C20 | 117.4° | 109.6° |
| O2 | C19 | H12 | 107.5° | 109.4° |
| O2 | C19 | H13 | 107.4° | 109.4° |
| C19 | C20 | O3 | 122.3° | 120.1° |
| C20 | C19 | H12 | 107.5° | 109.5° |
| C20 | C19 | H13 | 107.5° | 109.4° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H18 | C3 | H19 | 109.5° | 115.5° |
| H20 | C2 | H21 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 176.3° | 179.9° |
| C7 | C6 | C5 | C15 | 0.9° | 0.3° |
| C6 | C7 | C8 | C9 | 173.9° | 180.0° |
| C6 | C7 | C8 | C14 | 1.3° | 0.0° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C6 | C5 | C4 | C15 | 177.1° | 179.6° |
| C6 | C5 | C4 | N | 169.5° | 168.3° |
| C6 | C5 | C15 | C14 | 1.7° | 0.6° |
| C6 | C5 | C4 | H1 | 48.9° | 71.7° |
| C6 | C5 | C4 | H2 | 69.8° | 48.3° |
| C5 | C6 | C7 | H5 | 179.2° | 180.0° |
| C6 | C5 | C15 | H10 | 178.3° | 179.7° |
| C7 | C8 | C9 | O1 | 11.9° | 0.0° |
| C7 | C8 | C9 | C14 | 174.8° | 180.0° |
| C7 | C8 | C9 | N1 | 163.6° | 180.0° |
| C7 | C8 | C14 | C15 | 2.1° | 0.2° |
| C8 | C7 | C6 | H3 | 179.2° | 179.9° |
| C7 | C8 | C14 | H9 | 177.9° | 180.0° |
| C5 | C4 | N | H1 | 120.6° | 120.0° |
| C5 | C4 | N | H2 | 120.7° | 119.9° |
| C5 | C4 | N | C | 87.4° | 83.1° |
| C5 | C4 | N | C1 | 94.5° | 96.9° |
| C4 | C5 | C15 | C14 | 175.4° | 179.8° |
| C5 | C4 | H1 | H2 | 118.0° | 120.0° |
| C4 | C5 | C6 | H3 | 3.7° | 0.0° |
| C4 | C5 | C15 | H10 | 4.6° | 0.1° |
| N | C4 | C5 | C15 | 13.4° | 12.1° |
| C4 | N | C | O | 0.3° | 172.7° |
| C4 | N | C1 | C2 | 58.4° | 162.9° |
| C4 | N | C | C1 | 177.9° | 180.0° |
| C4 | N | C | C16 | 176.1° | 7.3° |
| C4 | N | C1 | C3 | 127.8° | 128.5° |
| N | C4 | H1 | H2 | 118.0° | 120.0° |
| C4 | N | C1 | H17 | 84.0° | 17.1° |
| C5 | C15 | C14 | C8 | 2.3° | 0.5° |
| C5 | C15 | C14 | H10 | 180.0° | 179.7° |
| C15 | C5 | C4 | H1 | 134.0° | 107.9° |
| C15 | C5 | C4 | H2 | 107.3° | 132.0° |
| C15 | C5 | C6 | H3 | 179.1° | 179.7° |
| C5 | C15 | C14 | H9 | 177.7° | 179.7° |
| O1 | C9 | C8 | N1 | 175.5° | 180.0° |
| O1 | C9 | C8 | C14 | 162.8° | 180.0° |
| O1 | C9 | N1 | C10 | 15.0° | 5.1° |
| O1 | C9 | N1 | H4 | 165.1° | 175.0° |
| O | C | N | C16 | 176.5° | 180.0° |
| O | C | N | C1 | 177.6° | 7.3° |
| O | C | C16 | C23 | 48.4° | 141.2° |
| O | C | C16 | C17 | 129.0° | 37.3° |
| C9 | C8 | C14 | C15 | 172.5° | 179.7° |
| C8 | C9 | N1 | C10 | 169.7° | 175.0° |
| C8 | C9 | N1 | H4 | 10.3° | 5.0° |
| C9 | C8 | C7 | H5 | 6.1° | 0.0° |
| C9 | C8 | C14 | H9 | 7.5° | 0.0° |
| C14 | C8 | C9 | N1 | 21.7° | 0.0° |
| C8 | C14 | C15 | H9 | 180.0° | 179.8° |
| C14 | C8 | C7 | H5 | 178.7° | 180.0° |
| C8 | C14 | C15 | H10 | 177.7° | 179.8° |
| C1 | C2 | C3 | H20 | 109.4° | 107.5° |
| C1 | C2 | C3 | H21 | 109.5° | 107.6° |
| C2 | C1 | N | C | 119.6° | 17.1° |
| C2 | C1 | N | C3 | 69.4° | 68.6° |
| C2 | C1 | N | H17 | 142.4° | 145.8° |
| C2 | C1 | C3 | H17 | 106.4° | 107.5° |
| C1 | C2 | C3 | H18 | 109.4° | 107.5° |
| C1 | C2 | C3 | H19 | 109.4° | 107.4° |
| C1 | C2 | H20 | H21 | 144.7° | 145.7° |
| C2 | C3 | H18 | H19 | 144.9° | 145.8° |
| C3 | C2 | H20 | H21 | 144.7° | 145.6° |
| C | N | C1 | C3 | 50.2° | 51.5° |
| N | C | C16 | C23 | 135.1° | 38.9° |
| N | C | C16 | C17 | 47.4° | 142.7° |
| C | N | C4 | H1 | 151.9° | 36.9° |
| C | N | C4 | H2 | 33.2° | 156.9° |
| C | N | C1 | H17 | 98.0° | 162.8° |
| C1 | N | C | C16 | 6.0° | 172.7° |
| N | C1 | C3 | H17 | 148.3° | 145.0° |
| C1 | N | C4 | H1 | 26.1° | 143.1° |
| C1 | N | C4 | H2 | 144.8° | 23.1° |
| N | C1 | C3 | H18 | 145.3° | 0.1° |
| N | C1 | C3 | H19 | 4.1° | 145.0° |
| N | C1 | C2 | H20 | 139.3° | 145.0° |
| N | C1 | C2 | H21 | 1.7° | 0.0° |
| C9 | N1 | C10 | H4 | 180.0° | 180.0° |
| C9 | N1 | C10 | C11 | 11.7° | 174.8° |
| C9 | N1 | C10 | N3 | 164.4° | 5.2° |
| C | C16 | C23 | C17 | 177.5° | 178.4° |
| C | C16 | C23 | C22 | 176.4° | 180.0° |
| C | C16 | C17 | C18 | 175.7° | 179.4° |
| C | C16 | C17 | H14 | 4.3° | 0.5° |
| C | C16 | C23 | H16 | 3.6° | 1.6° |
| C1 | C3 | H18 | H19 | 144.9° | 145.6° |
| N1 | C10 | C11 | N3 | 175.8° | 180.0° |
| N1 | C10 | C11 | C12 | 177.9° | 180.0° |
| N1 | C10 | N3 | C13 | 177.0° | 180.0° |
| N1 | C10 | C11 | H6 | 2.1° | 0.1° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | N2 | 1.7° | 0.1° |
| C11 | C10 | N3 | C13 | 0.8° | 0.0° |
| C11 | C10 | N1 | H4 | 168.3° | 5.2° |
| C10 | C11 | C12 | H7 | 178.2° | 180.0° |
| C12 | C11 | C10 | N3 | 2.1° | 0.1° |
| C11 | C12 | N2 | H7 | 180.0° | 179.9° |
| C11 | C12 | N2 | C13 | 0.1° | 0.1° |
| C16 | C23 | C22 | H16 | 180.0° | 178.4° |
| C16 | C23 | C22 | C21 | 0.3° | 1.1° |
| C23 | C16 | C17 | C18 | 1.8° | 1.0° |
| C23 | C16 | C17 | H14 | 178.2° | 178.9° |
| C16 | C23 | C22 | H15 | 179.6° | 179.0° |
| C22 | C23 | C16 | C17 | 1.1° | 1.6° |
| C23 | C22 | C21 | H15 | 180.0° | 180.0° |
| C23 | C22 | C21 | C18 | 1.2° | 0.0° |
| C23 | C22 | C21 | N4 | 179.5° | 179.6° |
| C16 | C17 | C18 | H14 | 180.0° | 179.9° |
| C16 | C17 | C18 | C21 | 1.0° | 0.0° |
| C16 | C17 | C18 | O2 | 173.9° | 179.5° |
| C17 | C16 | C23 | H16 | 178.9° | 180.0° |
| C10 | N3 | C13 | N2 | 1.1° | 0.0° |
| N3 | C10 | N1 | H4 | 15.6° | 174.8° |
| N3 | C10 | C11 | H6 | 177.9° | 179.9° |
| C10 | N3 | C13 | H8 | 179.0° | 180.0° |
| C12 | N2 | C13 | N3 | 1.4° | 0.0° |
| N2 | C12 | C11 | H6 | 178.3° | 180.0° |
| C12 | N2 | C13 | H8 | 178.6° | 180.0° |
| N3 | C13 | N2 | H8 | 180.0° | 180.0° |
| C22 | C21 | C18 | C17 | 0.5° | 0.5° |
| C22 | C21 | C18 | N4 | 178.4° | 179.6° |
| C22 | C21 | C18 | O2 | 175.3° | 180.0° |
| C22 | C21 | N4 | C20 | 175.6° | 164.5° |
| C22 | C21 | N4 | H11 | 4.3° | 15.7° |
| C21 | C22 | C23 | H16 | 179.6° | 179.5° |
| C13 | N2 | C12 | H7 | 179.9° | 179.9° |
| C17 | C18 | C21 | O2 | 174.8° | 179.5° |
| C17 | C18 | C21 | N4 | 178.9° | 179.9° |
| C17 | C18 | O2 | C19 | 163.3° | 147.5° |
| C18 | C21 | N4 | C20 | 2.7° | 15.0° |
| C21 | C18 | O2 | C19 | 21.7° | 33.0° |
| C18 | C21 | N4 | H11 | 177.3° | 164.8° |
| C21 | C18 | C17 | H14 | 179.0° | 180.0° |
| C18 | C21 | C22 | H15 | 178.8° | 180.0° |
| N4 | C21 | C18 | O2 | 6.3° | 0.4° |
| C21 | N4 | C20 | H11 | 180.0° | 179.8° |
| C21 | N4 | C20 | C19 | 3.6° | 1.8° |
| C21 | N4 | C20 | O3 | 175.5° | 178.1° |
| N4 | C21 | C22 | H15 | 0.5° | 0.4° |
| C18 | O2 | C19 | C20 | 27.6° | 46.3° |
| C18 | O2 | C19 | H12 | 148.7° | 73.7° |
| C18 | O2 | C19 | H13 | 93.6° | 166.4° |
| O2 | C18 | C17 | H14 | 6.1° | 0.5° |
| N4 | C20 | C19 | O2 | 18.4° | 31.3° |
| N4 | C20 | C19 | O3 | 179.1° | 180.0° |
| N4 | C20 | C19 | H12 | 139.6° | 88.7° |
| N4 | C20 | C19 | H13 | 102.7° | 151.3° |
| O2 | C19 | C20 | H12 | 121.1° | 120.0° |
| O2 | C19 | C20 | H13 | 121.1° | 120.0° |
| O2 | C19 | C20 | O3 | 160.6° | 148.7° |
| O2 | C19 | H12 | H13 | 116.4° | 119.9° |
| C19 | C20 | N4 | H11 | 176.4° | 178.3° |
| C20 | C19 | H12 | H13 | 116.4° | 120.0° |
| O3 | C20 | N4 | H11 | 4.5° | 1.7° |
| O3 | C20 | C19 | H12 | 39.5° | 91.3° |
| O3 | C20 | C19 | H13 | 78.2° | 28.7° |
| H3 | C6 | C7 | H5 | 0.8° | 0.1° |
| H6 | C11 | C12 | H7 | 1.8° | 0.2° |
| H9 | C14 | C15 | H10 | 2.3° | 0.0° |
| H15 | C22 | C23 | H16 | 0.4° | 0.5° |
| H17 | C1 | C3 | H18 | 3.0° | 144.9° |
| H17 | C1 | C3 | H19 | 144.2° | 0.0° |
| H17 | C1 | C2 | H20 | 3.1° | 0.1° |
| H17 | C1 | C2 | H21 | 144.2° | 145.1° |
| H18 | C3 | C2 | H20 | 0.1° | 145.0° |
| H18 | C3 | C2 | H21 | 141.1° | 0.1° |
| H19 | C3 | C2 | H20 | 141.1° | 0.1° |
| H19 | C3 | C2 | H21 | 0.1° | 145.0° |
