0VD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | C14 | sing | 1.43Å | 1.44Å | |
| O2 | C11 | sing | 1.36Å | 1.38Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | C3 | doub | 1.35Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.31Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C2 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.54Å | |
| O1 | C6 | doub | 1.21Å | 1.25Å | |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| C5 | N3 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| N3 | H21 | sing | 1.01Å | 1.00Å | |
| N3 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C15 | 121.4° | 120.0° |
| C20 | C19 | C18 | 119.4° | 120.0° |
| C20 | C19 | H14 | 120.3° | 120.0° |
| C19 | C20 | H17 | 119.3° | 120.0° |
| C20 | C15 | C14 | 121.0° | 120.0° |
| C20 | C15 | C16 | 118.2° | 120.0° |
| C15 | C20 | H17 | 119.3° | 120.0° |
| C19 | C18 | C17 | 120.3° | 120.0° |
| C18 | C19 | H14 | 120.3° | 120.0° |
| C19 | C18 | H15 | 119.8° | 120.0° |
| C14 | O2 | C11 | 120.6° | 117.0° |
| O2 | C14 | C15 | 108.0° | 109.5° |
| O2 | C14 | H19 | 109.8° | 109.5° |
| O2 | C14 | H20 | 109.9° | 109.5° |
| O2 | C11 | C10 | 119.9° | 120.0° |
| O2 | C11 | C12 | 121.1° | 120.1° |
| C14 | C15 | C16 | 120.7° | 120.0° |
| C15 | C14 | H19 | 109.8° | 109.4° |
| C15 | C14 | H20 | 109.8° | 109.5° |
| C15 | C16 | C17 | 121.3° | 120.0° |
| C15 | C16 | H18 | 119.4° | 120.0° |
| C18 | C17 | C16 | 119.5° | 120.0° |
| C17 | C18 | H15 | 119.9° | 120.0° |
| C18 | C17 | H16 | 120.3° | 120.0° |
| C11 | C10 | C9 | 119.8° | 119.9° |
| C10 | C11 | C12 | 119.0° | 119.9° |
| C11 | C10 | H10 | 120.1° | 120.1° |
| C10 | C9 | C8 | 122.1° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C10 | C9 | H11 | 118.9° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C11 | C12 | H5 | 120.0° | 120.0° |
| N1 | C1 | C3 | 107.9° | 106.8° |
| C1 | N1 | C2 | 107.7° | 107.2° |
| N1 | C1 | H1 | 126.0° | 126.6° |
| C1 | N1 | H2 | 126.2° | 126.4° |
| C1 | C3 | C4 | 130.2° | 126.0° |
| C1 | C3 | N2 | 106.4° | 108.0° |
| C3 | C1 | H1 | 126.1° | 126.6° |
| C16 | C17 | H16 | 120.3° | 120.0° |
| C17 | C16 | H18 | 119.3° | 120.0° |
| C9 | C8 | C13 | 117.0° | 120.1° |
| C9 | C8 | C7 | 122.4° | 119.9° |
| C8 | C9 | H11 | 119.0° | 120.0° |
| N1 | C2 | N2 | 109.8° | 108.7° |
| C2 | N1 | H2 | 126.1° | 126.5° |
| N1 | C2 | H3 | 125.1° | 125.6° |
| C12 | C13 | C8 | 122.2° | 120.0° |
| C13 | C12 | H5 | 120.0° | 120.0° |
| C12 | C13 | H6 | 118.9° | 120.0° |
| C4 | C3 | N2 | 123.4° | 126.0° |
| C3 | C4 | C5 | 116.0° | 109.5° |
| C3 | C4 | H7 | 107.8° | 109.5° |
| C3 | C4 | H8 | 107.8° | 109.5° |
| C3 | N2 | C2 | 108.2° | 109.2° |
| C4 | C5 | C6 | 109.4° | 109.5° |
| C4 | C5 | N3 | 110.9° | 109.4° |
| C5 | C4 | H7 | 107.8° | 109.5° |
| C5 | C4 | H8 | 107.8° | 109.4° |
| C4 | C5 | H9 | 109.2° | 109.4° |
| N2 | C2 | H3 | 125.1° | 125.6° |
| C13 | C8 | C7 | 120.6° | 119.9° |
| C8 | C13 | H6 | 118.9° | 120.0° |
| C8 | C7 | C6 | 115.3° | 109.5° |
| C8 | C7 | H12 | 108.0° | 109.4° |
| C8 | C7 | H13 | 108.0° | 109.5° |
| C7 | C6 | O1 | 120.4° | 120.0° |
| C7 | C6 | C5 | 119.1° | 120.0° |
| C6 | C7 | H12 | 108.0° | 109.5° |
| C6 | C7 | H13 | 108.0° | 109.5° |
| O1 | C6 | C5 | 120.5° | 120.0° |
| C6 | C5 | N3 | 108.1° | 109.5° |
| C6 | C5 | H9 | 109.2° | 109.5° |
| N3 | C5 | H9 | 110.1° | 109.5° |
| C5 | N3 | H21 | 109.5° | 111.0° |
| C5 | N3 | H22 | 109.5° | 111.0° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.4° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H21 | N3 | H22 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C15 | H17 | 180.0° | 180.0° |
| C20 | C19 | C18 | H14 | 180.0° | 179.7° |
| C19 | C20 | C15 | C14 | 180.0° | 180.0° |
| C19 | C20 | C15 | C16 | 0.0° | 0.6° |
| C20 | C19 | C18 | C17 | 0.1° | 0.3° |
| C20 | C19 | C18 | H15 | 179.9° | 179.7° |
| C15 | C20 | C19 | C18 | 0.0° | 0.0° |
| C20 | C15 | C14 | O2 | 65.9° | 90.0° |
| C20 | C15 | C14 | C16 | 180.0° | 179.5° |
| C20 | C15 | C16 | C17 | 0.0° | 0.8° |
| C15 | C20 | C19 | H14 | 180.0° | 179.6° |
| C20 | C15 | C16 | H18 | 180.0° | 179.7° |
| C20 | C15 | C14 | H19 | 174.3° | 150.0° |
| C20 | C15 | C14 | H20 | 53.9° | 30.0° |
| C19 | C18 | C17 | H15 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| O2 | C14 | C15 | H19 | 119.8° | 120.0° |
| O2 | C14 | C15 | H20 | 119.8° | 120.1° |
| O2 | C14 | C15 | C16 | 114.1° | 89.5° |
| C14 | O2 | C11 | C10 | 124.2° | 180.0° |
| C14 | O2 | C11 | C12 | 56.2° | 0.5° |
| O2 | C14 | H19 | H20 | 120.7° | 120.0° |
| C11 | O2 | C14 | C15 | 117.9° | 180.0° |
| O2 | C11 | C10 | C12 | 179.6° | 179.5° |
| O2 | C11 | C10 | C9 | 179.6° | 180.0° |
| O2 | C11 | C12 | C13 | 179.7° | 180.0° |
| O2 | C11 | C12 | H5 | 0.3° | 0.2° |
| O2 | C11 | C10 | H10 | 0.4° | 0.5° |
| C11 | O2 | C14 | H19 | 1.8° | 60.0° |
| C11 | O2 | C14 | H20 | 122.3° | 60.0° |
| C14 | C15 | C16 | C17 | 180.0° | 179.7° |
| C14 | C15 | C20 | H17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H18 | 0.0° | 0.2° |
| C15 | C14 | H19 | H20 | 120.7° | 120.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.5° |
| C15 | C16 | C17 | H18 | 180.0° | 179.5° |
| C15 | C16 | C17 | H16 | 180.0° | 179.5° |
| C16 | C15 | C20 | H17 | 180.0° | 179.5° |
| C16 | C15 | C14 | H19 | 5.6° | 30.5° |
| C16 | C15 | C14 | H20 | 126.1° | 150.5° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | H14 | 179.9° | 179.9° |
| C18 | C17 | C16 | H18 | 180.0° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.5° |
| C11 | C10 | C9 | C8 | 0.1° | 0.2° |
| C10 | C11 | C12 | C13 | 0.1° | 0.6° |
| C10 | C11 | C12 | H5 | 179.9° | 179.7° |
| C11 | C10 | C9 | H11 | 179.9° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.5° |
| C10 | C9 | C8 | H11 | 180.0° | 179.7° |
| C10 | C9 | C8 | C13 | 0.0° | 0.0° |
| C10 | C9 | C8 | C7 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 179.8° |
| C11 | C12 | C13 | C8 | 0.1° | 0.3° |
| C11 | C12 | C13 | H6 | 179.9° | 179.8° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| N1 | C1 | C3 | H1 | 180.0° | 179.6° |
| C1 | N1 | C2 | H2 | 180.0° | 180.0° |
| N1 | C1 | C3 | C4 | 179.9° | 180.0° |
| N1 | C1 | C3 | N2 | 0.1° | 0.1° |
| C1 | N1 | C2 | N2 | 0.1° | 0.0° |
| C1 | N1 | C2 | H3 | 179.9° | 179.9° |
| C3 | C1 | N1 | C2 | 0.1° | 0.0° |
| C1 | C3 | C4 | N2 | 179.8° | 179.9° |
| C1 | C3 | C4 | C5 | 135.5° | 125.0° |
| C1 | C3 | N2 | C2 | 0.1° | 0.1° |
| C3 | C1 | N1 | H2 | 179.9° | 180.0° |
| C1 | C3 | C4 | H7 | 14.6° | 4.9° |
| C1 | C3 | C4 | H8 | 103.5° | 115.1° |
| C16 | C17 | C18 | H15 | 179.9° | 179.9° |
| C9 | C8 | C13 | C12 | 0.1° | 0.0° |
| C9 | C8 | C13 | C7 | 179.9° | 180.0° |
| C9 | C8 | C7 | C6 | 55.0° | 90.0° |
| C9 | C8 | C13 | H6 | 179.9° | 179.9° |
| C8 | C9 | C10 | H10 | 179.9° | 179.7° |
| C9 | C8 | C7 | H12 | 175.9° | 149.9° |
| C9 | C8 | C7 | H13 | 65.8° | 30.0° |
| N1 | C2 | N2 | C3 | 0.0° | 0.0° |
| N1 | C2 | N2 | H3 | 180.0° | 179.9° |
| C2 | N1 | C1 | H1 | 179.9° | 179.7° |
| C12 | C13 | C8 | H6 | 180.0° | 179.9° |
| C12 | C13 | C8 | C7 | 179.9° | 180.0° |
| C3 | C4 | C5 | H7 | 121.0° | 120.1° |
| C3 | C4 | C5 | H8 | 121.0° | 120.0° |
| C4 | C3 | N2 | C2 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 164.2° | 175.0° |
| C3 | C4 | C5 | N3 | 76.7° | 65.0° |
| C4 | C3 | C1 | H1 | 0.1° | 0.4° |
| C3 | C4 | H7 | H8 | 117.0° | 120.0° |
| C3 | C4 | C5 | H9 | 44.8° | 55.0° |
| N2 | C3 | C4 | C5 | 44.6° | 55.0° |
| N2 | C3 | C1 | H1 | 179.9° | 179.7° |
| C3 | N2 | C2 | H3 | 180.0° | 180.0° |
| N2 | C3 | C4 | H7 | 165.6° | 175.0° |
| N2 | C3 | C4 | H8 | 76.3° | 65.0° |
| C4 | C5 | C6 | C7 | 117.5° | 75.0° |
| C4 | C5 | C6 | O1 | 63.4° | 105.0° |
| C4 | C5 | C6 | N3 | 120.9° | 120.0° |
| C4 | C5 | C6 | H9 | 119.4° | 120.0° |
| C4 | C5 | N3 | H9 | 120.9° | 120.0° |
| C5 | C4 | H7 | H8 | 117.0° | 119.9° |
| C4 | C5 | N3 | H21 | 180.0° | 176.1° |
| C4 | C5 | N3 | H22 | 60.0° | 60.0° |
| N2 | C2 | N1 | H2 | 180.0° | 180.0° |
| C13 | C8 | C7 | C6 | 125.0° | 90.0° |
| C8 | C13 | C12 | H5 | 179.9° | 179.9° |
| C13 | C8 | C9 | H11 | 180.0° | 179.7° |
| C13 | C8 | C7 | H12 | 4.2° | 30.1° |
| C13 | C8 | C7 | H13 | 114.1° | 150.0° |
| C8 | C7 | C6 | H12 | 120.8° | 120.0° |
| C8 | C7 | C6 | H13 | 120.8° | 120.0° |
| C8 | C7 | C6 | O1 | 128.9° | 0.0° |
| C8 | C7 | C6 | C5 | 51.9° | 180.0° |
| C7 | C8 | C13 | H6 | 0.2° | 0.1° |
| C7 | C8 | C9 | H11 | 0.0° | 0.3° |
| C8 | C7 | H12 | H13 | 117.3° | 119.9° |
| C7 | C6 | O1 | C5 | 179.1° | 180.0° |
| C7 | C6 | C5 | N3 | 121.6° | 165.0° |
| C7 | C6 | C5 | H9 | 1.9° | 44.9° |
| C6 | C7 | H12 | H13 | 117.3° | 120.0° |
| O1 | C6 | C5 | N3 | 57.5° | 15.0° |
| O1 | C6 | C5 | H9 | 177.2° | 135.1° |
| O1 | C6 | C7 | H12 | 110.2° | 120.0° |
| O1 | C6 | C7 | H13 | 8.1° | 120.0° |
| C6 | C5 | N3 | H9 | 119.1° | 120.0° |
| C6 | C5 | C4 | H7 | 43.2° | 65.0° |
| C6 | C5 | C4 | H8 | 74.9° | 55.0° |
| C5 | C6 | C7 | H12 | 68.9° | 60.0° |
| C5 | C6 | C7 | H13 | 172.8° | 60.0° |
| C6 | C5 | N3 | H21 | 60.1° | 63.9° |
| C6 | C5 | N3 | H22 | 59.9° | 60.0° |
| N3 | C5 | C4 | H7 | 162.3° | 55.1° |
| N3 | C5 | C4 | H8 | 44.3° | 175.0° |
| C5 | N3 | H21 | H22 | 120.0° | 123.9° |
| H1 | C1 | N1 | H2 | 0.1° | 0.4° |
| H2 | N1 | C2 | H3 | 0.0° | 0.0° |
| H5 | C12 | C13 | H6 | 0.1° | 0.0° |
| H7 | C4 | C5 | H9 | 76.2° | 175.0° |
| H8 | C4 | C5 | H9 | 165.7° | 65.0° |
| H9 | C5 | N3 | H21 | 59.1° | 56.1° |
| H9 | C5 | N3 | H22 | 179.1° | 180.0° |
| H10 | C10 | C9 | H11 | 0.1° | 0.6° |
| H14 | C19 | C18 | H15 | 0.1° | 0.0° |
| H14 | C19 | C20 | H17 | 0.0° | 0.3° |
| H15 | C18 | C17 | H16 | 0.0° | 0.1° |
| H16 | C17 | C16 | H18 | 0.0° | 0.0° |
