R0A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | O2 | doub | 1.21Å | 1.26Å | |
| C1 | O3 | sing | 1.34Å | 1.26Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C3 | O1 | sing | 1.43Å | 1.39Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.38Å | 1.49Å | |
| N1 | C15 | sing | 1.47Å | 1.50Å | |
| C5 | N4 | doub | 1.33Å | 1.31Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.45Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | N2 | sing | 1.39Å | 1.28Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | F1 | sing | 1.35Å | 1.36Å | |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C13 | sing | 1.37Å | 1.28Å | Aromatic |
| C13 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| N3 | C14 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.57Å | |
| C16 | C19 | sing | 1.53Å | 1.55Å | |
| C16 | O1 | sing | 1.43Å | 1.39Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C17 | C18 | sing | 1.54Å | 1.50Å | |
| C18 | C19 | sing | 1.54Å | 1.51Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O2 | 119.9° | 120.0° |
| C2 | C1 | O3 | 120.3° | 120.1° |
| C1 | C2 | C3 | 113.1° | 109.5° |
| C1 | C2 | H3 | 108.6° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.4° |
| O2 | C1 | O3 | 119.8° | 120.0° |
| C1 | O3 | H19 | 109.5° | 117.1° |
| C2 | C3 | O1 | 106.6° | 109.5° |
| C2 | C3 | C4 | 113.0° | 109.5° |
| C2 | C3 | H1 | 107.6° | 109.6° |
| C3 | C2 | H3 | 108.6° | 109.5° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| O1 | C3 | C4 | 111.7° | 109.3° |
| C3 | O1 | C16 | 118.5° | 113.4° |
| O1 | C3 | H1 | 109.8° | 109.5° |
| C3 | C4 | N1 | 111.7° | 109.5° |
| C3 | C4 | H4 | 108.9° | 109.5° |
| C3 | C4 | H5 | 108.9° | 109.5° |
| C4 | C3 | H1 | 108.0° | 109.5° |
| C4 | N1 | C5 | 119.0° | 111.0° |
| C4 | N1 | C15 | 116.4° | 110.7° |
| N1 | C4 | H4 | 108.9° | 109.5° |
| N1 | C4 | H5 | 108.9° | 109.5° |
| C5 | N1 | C15 | 123.1° | 111.0° |
| N1 | C5 | N4 | 120.8° | 120.8° |
| N1 | C5 | C6 | 120.6° | 120.8° |
| N1 | C15 | C16 | 106.6° | 109.0° |
| N1 | C15 | H12 | 110.2° | 109.5° |
| N1 | C15 | H11 | 110.2° | 109.5° |
| N4 | C5 | C6 | 118.6° | 118.4° |
| C5 | N4 | C14 | 119.1° | 120.9° |
| C5 | C6 | C13 | 116.1° | 118.8° |
| C5 | C6 | C7 | 139.3° | 134.5° |
| C13 | C6 | C7 | 104.6° | 106.6° |
| C6 | C13 | N2 | 108.6° | 108.4° |
| C6 | C13 | N3 | 125.8° | 118.4° |
| C6 | C7 | C12 | 137.2° | 133.7° |
| C6 | C7 | C8 | 104.3° | 106.2° |
| C12 | C7 | C8 | 118.5° | 120.0° |
| C7 | C12 | C11 | 119.1° | 119.8° |
| C7 | C12 | H8 | 120.5° | 120.0° |
| C7 | C8 | C9 | 121.4° | 119.4° |
| C7 | C8 | N2 | 107.9° | 108.3° |
| C9 | C8 | N2 | 130.6° | 132.4° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C8 | C9 | H6 | 119.9° | 120.0° |
| C8 | N2 | C13 | 114.5° | 110.4° |
| C8 | N2 | H9 | 122.7° | 124.8° |
| C9 | C10 | C11 | 119.8° | 120.5° |
| C9 | C10 | F1 | 120.0° | 119.7° |
| C10 | C9 | H6 | 119.9° | 120.0° |
| C11 | C10 | F1 | 120.2° | 119.8° |
| C10 | C11 | C12 | 121.0° | 120.2° |
| C10 | C11 | H7 | 119.5° | 119.9° |
| C11 | C12 | H8 | 120.4° | 120.1° |
| C12 | C11 | H7 | 119.5° | 119.9° |
| N2 | C13 | N3 | 125.6° | 133.2° |
| C13 | N2 | H9 | 122.7° | 124.8° |
| C13 | N3 | C14 | 111.4° | 120.9° |
| N3 | C14 | N4 | 128.9° | 122.7° |
| N3 | C14 | H10 | 115.5° | 118.7° |
| N4 | C14 | H10 | 115.5° | 118.6° |
| C15 | C16 | C19 | 120.8° | 113.5° |
| C15 | C16 | O1 | 112.8° | 112.8° |
| C15 | C16 | C17 | 111.2° | 113.5° |
| C16 | C15 | H12 | 110.2° | 109.5° |
| C16 | C15 | H11 | 110.2° | 109.6° |
| C19 | C16 | O1 | 103.7° | 113.6° |
| C19 | C16 | C17 | 84.8° | 87.5° |
| C16 | C19 | C18 | 88.4° | 87.0° |
| C16 | C19 | H17 | 114.4° | 113.6° |
| C16 | C19 | H18 | 114.5° | 113.6° |
| O1 | C16 | C17 | 121.1° | 113.6° |
| C16 | C17 | C18 | 88.4° | 87.0° |
| C16 | C17 | H14 | 114.4° | 113.7° |
| C16 | C17 | H13 | 114.4° | 113.6° |
| C17 | C18 | C19 | 88.1° | 87.1° |
| C17 | C18 | H16 | 114.5° | 113.6° |
| C17 | C18 | H15 | 114.5° | 113.7° |
| C18 | C17 | H14 | 114.4° | 113.6° |
| C18 | C17 | H13 | 114.4° | 113.7° |
| C19 | C18 | H16 | 114.5° | 113.6° |
| C19 | C18 | H15 | 114.5° | 113.6° |
| C18 | C19 | H17 | 114.4° | 113.6° |
| C18 | C19 | H18 | 114.4° | 113.6° |
| H16 | C18 | H15 | 109.4° | 112.9° |
| H14 | C17 | H13 | 109.5° | 112.9° |
| H12 | C15 | H11 | 109.5° | 109.6° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 113.0° |
| H3 | C2 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O2 | O3 | 179.4° | 180.0° |
| C1 | C2 | C3 | H3 | 120.6° | 120.0° |
| C1 | C2 | C3 | H2 | 120.5° | 120.0° |
| C1 | C2 | C3 | O1 | 153.0° | 65.0° |
| C1 | C2 | C3 | C4 | 29.9° | 175.2° |
| C2 | C1 | O3 | H19 | 179.4° | 180.0° |
| C1 | C2 | C3 | H1 | 89.2° | 55.1° |
| C1 | C2 | H3 | H2 | 118.3° | 119.9° |
| O2 | C1 | C2 | C3 | 77.7° | 0.0° |
| O2 | C1 | O3 | H19 | 0.0° | 0.0° |
| O2 | C1 | C2 | H3 | 161.7° | 120.0° |
| O2 | C1 | C2 | H2 | 42.8° | 120.0° |
| O3 | C1 | C2 | C3 | 102.9° | 180.0° |
| O3 | C1 | C2 | H3 | 17.7° | 60.0° |
| O3 | C1 | C2 | H2 | 136.6° | 60.0° |
| C2 | C3 | O1 | C4 | 123.9° | 119.9° |
| C2 | C3 | O1 | H1 | 116.3° | 120.1° |
| C2 | C3 | C4 | H1 | 119.0° | 120.2° |
| C2 | C3 | C4 | N1 | 64.1° | 178.6° |
| C2 | C3 | O1 | C16 | 103.4° | 176.2° |
| C2 | C3 | C4 | H4 | 175.5° | 58.6° |
| C2 | C3 | C4 | H5 | 56.2° | 61.4° |
| C3 | C2 | H3 | H2 | 118.3° | 120.0° |
| O1 | C3 | C4 | H1 | 120.9° | 119.9° |
| O1 | C3 | C4 | N1 | 56.0° | 58.6° |
| C3 | O1 | C16 | C15 | 36.6° | 54.6° |
| C3 | O1 | C16 | C19 | 95.9° | 76.4° |
| C3 | O1 | C16 | C17 | 171.9° | 174.4° |
| O1 | C3 | C4 | H4 | 64.3° | 61.3° |
| O1 | C3 | C4 | H5 | 176.4° | 178.7° |
| O1 | C3 | C2 | H3 | 32.4° | 55.0° |
| O1 | C3 | C2 | H2 | 86.5° | 175.0° |
| C3 | C4 | N1 | H4 | 120.3° | 120.0° |
| C3 | C4 | N1 | H5 | 120.3° | 120.0° |
| C3 | C4 | N1 | C5 | 135.7° | 176.0° |
| C3 | C4 | N1 | C15 | 30.7° | 60.3° |
| C4 | C3 | O1 | C16 | 20.5° | 56.3° |
| C3 | C4 | H4 | H5 | 119.0° | 120.0° |
| C4 | C3 | C2 | H3 | 90.6° | 64.7° |
| C4 | C3 | C2 | H2 | 150.5° | 55.2° |
| C4 | N1 | C5 | C15 | 165.4° | 123.6° |
| C4 | N1 | C5 | N4 | 124.4° | 63.5° |
| C4 | N1 | C5 | C6 | 54.4° | 117.1° |
| C4 | N1 | C15 | C16 | 22.1° | 56.4° |
| C4 | N1 | C15 | H12 | 141.7° | 176.2° |
| C4 | N1 | C15 | H11 | 97.4° | 63.5° |
| N1 | C4 | H4 | H5 | 119.0° | 120.0° |
| N1 | C4 | C3 | H1 | 176.9° | 61.3° |
| N1 | C5 | N4 | C6 | 178.9° | 179.5° |
| N1 | C5 | C6 | C13 | 179.4° | 180.0° |
| N1 | C5 | C6 | C7 | 0.9° | 0.5° |
| N1 | C5 | N4 | C14 | 179.3° | 180.0° |
| C5 | N1 | C15 | C16 | 172.1° | 179.9° |
| C5 | N1 | C15 | H12 | 52.6° | 60.0° |
| C5 | N1 | C15 | H11 | 68.3° | 60.2° |
| C5 | N1 | C4 | H4 | 103.9° | 64.1° |
| C5 | N1 | C4 | H5 | 15.4° | 55.9° |
| C15 | N1 | C5 | N4 | 41.0° | 60.1° |
| C15 | N1 | C5 | C6 | 140.1° | 119.3° |
| N1 | C15 | C16 | H12 | 119.5° | 119.8° |
| N1 | C15 | C16 | H11 | 119.6° | 119.9° |
| N1 | C15 | C16 | C19 | 64.8° | 78.1° |
| N1 | C15 | C16 | O1 | 58.6° | 52.9° |
| N1 | C15 | C16 | C17 | 161.7° | 176.0° |
| N1 | C15 | H12 | H11 | 121.3° | 120.2° |
| C15 | N1 | C4 | H4 | 89.7° | 59.7° |
| C15 | N1 | C4 | H5 | 151.0° | 179.7° |
| N4 | C5 | C6 | C13 | 0.5° | 0.5° |
| N4 | C5 | C6 | C7 | 179.8° | 179.9° |
| C5 | N4 | C14 | N3 | 0.3° | 0.3° |
| C5 | N4 | C14 | H10 | 179.7° | 180.0° |
| C5 | C6 | C13 | C7 | 179.8° | 179.7° |
| C5 | C6 | C7 | C12 | 0.2° | 0.4° |
| C5 | C6 | C7 | C8 | 179.7° | 179.7° |
| C5 | C6 | C13 | N2 | 179.8° | 179.7° |
| C5 | C6 | C13 | N3 | 0.4° | 0.3° |
| C6 | C5 | N4 | C14 | 0.4° | 0.5° |
| C13 | C6 | C7 | C12 | 180.0° | 180.0° |
| C13 | C6 | C7 | C8 | 0.0° | 0.1° |
| C6 | C13 | N2 | C8 | 0.0° | 0.0° |
| C6 | C13 | N2 | N3 | 179.8° | 180.0° |
| C6 | C13 | N3 | C14 | 0.2° | 0.1° |
| C6 | C13 | N2 | H9 | 180.0° | 180.0° |
| C6 | C7 | C12 | C8 | 179.9° | 179.9° |
| C6 | C7 | C8 | C9 | 180.0° | 180.0° |
| C6 | C7 | C8 | N2 | 0.0° | 0.1° |
| C6 | C7 | C12 | C11 | 179.6° | 180.0° |
| C7 | C6 | C13 | N2 | 0.0° | 0.0° |
| C7 | C6 | C13 | N3 | 179.8° | 180.0° |
| C6 | C7 | C12 | H8 | 0.4° | 0.1° |
| C12 | C7 | C8 | C9 | 0.0° | 0.0° |
| C12 | C7 | C8 | N2 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.7° | 0.1° |
| C7 | C12 | C11 | H8 | 180.0° | 180.0° |
| C7 | C12 | C11 | H7 | 179.2° | 180.0° |
| C7 | C8 | C9 | N2 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | C12 | C11 | 0.3° | 0.0° |
| C7 | C8 | N2 | C13 | 0.0° | 0.0° |
| C8 | C7 | C12 | H8 | 179.6° | 180.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | N2 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C8 | C9 | C10 | F1 | 179.9° | 180.0° |
| C9 | C8 | N2 | C13 | 180.0° | 180.0° |
| C9 | C8 | N2 | H9 | 0.0° | 0.0° |
| N2 | C8 | C9 | C10 | 180.0° | 180.0° |
| C8 | N2 | C13 | H9 | 180.0° | 180.0° |
| C8 | N2 | C13 | N3 | 179.8° | 180.0° |
| N2 | C8 | C9 | H6 | 0.0° | 0.0° |
| C9 | C10 | C11 | F1 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 0.8° | 0.0° |
| C9 | C10 | C11 | H7 | 179.2° | 180.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | H8 | 179.2° | 180.0° |
| C11 | C10 | C9 | H6 | 179.6° | 180.0° |
| F1 | C10 | C11 | C12 | 179.5° | 180.0° |
| F1 | C10 | C11 | H7 | 0.5° | 0.1° |
| F1 | C10 | C9 | H6 | 0.1° | 0.0° |
| N2 | C13 | N3 | C14 | 180.0° | 179.9° |
| C13 | N3 | C14 | N4 | 0.2° | 0.1° |
| C13 | N3 | C14 | H10 | 179.8° | 179.7° |
| N3 | C13 | N2 | H9 | 0.2° | 0.0° |
| N3 | C14 | N4 | H10 | 180.0° | 179.7° |
| C15 | C16 | C19 | O1 | 127.6° | 130.6° |
| C15 | C16 | C19 | C17 | 111.6° | 114.6° |
| C15 | C16 | O1 | C17 | 135.3° | 131.0° |
| C15 | C16 | C17 | C18 | 97.6° | 89.4° |
| C15 | C16 | C19 | C18 | 88.2° | 89.4° |
| C15 | C16 | C17 | H14 | 18.6° | 156.1° |
| C15 | C16 | C17 | H13 | 146.2° | 25.1° |
| C16 | C15 | H12 | H11 | 121.3° | 120.3° |
| C15 | C16 | C19 | H17 | 155.6° | 25.1° |
| C15 | C16 | C19 | H18 | 28.1° | 156.1° |
| C19 | C16 | O1 | C17 | 92.2° | 98.0° |
| C19 | C16 | C17 | C18 | 23.5° | 25.2° |
| C16 | C19 | C18 | H17 | 116.3° | 114.5° |
| C16 | C19 | C18 | H18 | 116.3° | 114.5° |
| C16 | C19 | C18 | H16 | 92.0° | 89.4° |
| C16 | C19 | C18 | H15 | 140.4° | 139.8° |
| C19 | C16 | C17 | H14 | 139.8° | 89.3° |
| C19 | C16 | C17 | H13 | 92.7° | 139.7° |
| C19 | C16 | C15 | H12 | 54.7° | 41.8° |
| C19 | C16 | C15 | H11 | 175.6° | 162.1° |
| C16 | C19 | H17 | H18 | 130.0° | 131.3° |
| O1 | C16 | C17 | C18 | 126.5° | 139.9° |
| O1 | C16 | C19 | C18 | 144.2° | 139.9° |
| O1 | C16 | C17 | H14 | 117.3° | 25.4° |
| O1 | C16 | C17 | H13 | 10.2° | 105.6° |
| O1 | C16 | C15 | H12 | 178.1° | 172.8° |
| O1 | C16 | C15 | H11 | 61.0° | 66.9° |
| C16 | O1 | C3 | H1 | 140.3° | 63.7° |
| O1 | C16 | C19 | H17 | 28.0° | 105.5° |
| O1 | C16 | C19 | H18 | 99.5° | 25.4° |
| C16 | C17 | C18 | H14 | 116.3° | 114.5° |
| C16 | C17 | C18 | H13 | 116.3° | 114.5° |
| C16 | C17 | C18 | H16 | 92.1° | 89.4° |
| C16 | C17 | C18 | H15 | 140.3° | 139.7° |
| C16 | C17 | H14 | H13 | 130.0° | 131.3° |
| C17 | C16 | C15 | H12 | 42.1° | 56.1° |
| C17 | C16 | C15 | H11 | 78.8° | 64.2° |
| C17 | C16 | C19 | H17 | 92.8° | 139.7° |
| C17 | C16 | C19 | H18 | 139.7° | 89.3° |
| C17 | C18 | C19 | H16 | 116.2° | 114.5° |
| C17 | C18 | C19 | H15 | 116.2° | 114.7° |
| C17 | C18 | H16 | H15 | 130.2° | 131.3° |
| C18 | C17 | H14 | H13 | 130.0° | 131.3° |
| C17 | C18 | C19 | H17 | 92.1° | 139.6° |
| C17 | C18 | C19 | H18 | 140.5° | 89.4° |
| C19 | C18 | H16 | H15 | 130.2° | 131.1° |
| C19 | C18 | C17 | H14 | 140.4° | 89.4° |
| C19 | C18 | C17 | H13 | 92.1° | 139.6° |
| C18 | C19 | H17 | H18 | 130.0° | 131.3° |
| H16 | C18 | C17 | H14 | 24.2° | 156.0° |
| H16 | C18 | C17 | H13 | 151.7° | 25.1° |
| H16 | C18 | C19 | H17 | 151.8° | 25.1° |
| H16 | C18 | C19 | H18 | 24.3° | 156.1° |
| H15 | C18 | C17 | H14 | 103.4° | 25.1° |
| H15 | C18 | C17 | H13 | 24.1° | 105.8° |
| H15 | C18 | C19 | H17 | 24.1° | 105.7° |
| H15 | C18 | C19 | H18 | 103.3° | 25.3° |
| H8 | C12 | C11 | H7 | 0.8° | 0.0° |
| H4 | C4 | C3 | H1 | 56.6° | 178.7° |
| H5 | C4 | C3 | H1 | 62.8° | 58.7° |
| H1 | C3 | C2 | H3 | 150.2° | 175.1° |
| H1 | C3 | C2 | H2 | 31.3° | 64.9° |
