VRD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.54Å | |
| C08 | N07 | sing | 1.46Å | 1.46Å | |
| C15 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N07 | C06 | sing | 1.38Å | 1.34Å | Aromatic |
| N07 | C03 | sing | 1.35Å | 1.31Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.48Å | 1.40Å | Aromatic |
| C05 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C24 | sing | 1.46Å | 1.52Å | |
| C18 | O19 | sing | 1.36Å | 1.41Å | |
| O25 | C24 | doub | 1.22Å | 1.18Å | |
| C24 | C26 | sing | 1.49Å | 1.52Å | |
| C20 | O19 | sing | 1.43Å | 1.40Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C21 | O22 | doub | 1.21Å | 1.25Å | |
| C21 | O23 | sing | 1.34Å | 1.25Å | |
| C26 | O27 | doub | 1.21Å | 1.17Å | |
| C26 | N28 | sing | 1.35Å | 1.44Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| N28 | H18 | sing | 0.97Å | 1.00Å | |
| N28 | H19 | sing | 0.97Å | 1.00Å | |
| O23 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C13 | C12 | H10 | 120.0° | 120.0° |
| C12 | C13 | H11 | 119.9° | 120.0° |
| C12 | C11 | C10 | 119.9° | 120.0° |
| C12 | C11 | H9 | 120.1° | 120.0° |
| C11 | C12 | H10 | 120.1° | 120.0° |
| C13 | C14 | C09 | 119.7° | 120.0° |
| C14 | C13 | H11 | 119.9° | 120.0° |
| C13 | C14 | H12 | 120.2° | 120.0° |
| C11 | C10 | C09 | 120.3° | 120.0° |
| C11 | C10 | H8 | 119.8° | 119.9° |
| C10 | C11 | H9 | 120.1° | 120.0° |
| C14 | C09 | C10 | 120.1° | 120.0° |
| C14 | C09 | C08 | 120.0° | 120.0° |
| C09 | C14 | H12 | 120.1° | 120.0° |
| C10 | C09 | C08 | 119.9° | 120.0° |
| C09 | C10 | H8 | 119.9° | 120.0° |
| C09 | C08 | N07 | 108.8° | 109.5° |
| C09 | C08 | H6 | 109.7° | 109.5° |
| C09 | C08 | H7 | 109.6° | 109.4° |
| C08 | N07 | C06 | 126.2° | 124.6° |
| C08 | N07 | C03 | 123.7° | 124.6° |
| N07 | C08 | H6 | 109.6° | 109.5° |
| N07 | C08 | H7 | 109.6° | 109.5° |
| C06 | C15 | C16 | 120.2° | 120.1° |
| C15 | C06 | N07 | 131.8° | 133.0° |
| C15 | C06 | C05 | 119.8° | 119.3° |
| C06 | C15 | H13 | 119.9° | 119.9° |
| C15 | C16 | C17 | 119.7° | 120.7° |
| C16 | C15 | H13 | 119.9° | 120.0° |
| C15 | C16 | H14 | 120.1° | 119.7° |
| C06 | N07 | C03 | 110.1° | 110.8° |
| N07 | C06 | C05 | 108.5° | 107.7° |
| N07 | C03 | C02 | 126.1° | 125.2° |
| N07 | C03 | C04 | 108.7° | 109.6° |
| C06 | C05 | C04 | 106.1° | 105.9° |
| C06 | C05 | C18 | 120.2° | 120.1° |
| C16 | C17 | C18 | 120.1° | 120.2° |
| C17 | C16 | H14 | 120.2° | 119.6° |
| C16 | C17 | H15 | 119.9° | 119.9° |
| C03 | C02 | C01 | 112.2° | 109.5° |
| C02 | C03 | C04 | 125.2° | 125.2° |
| C03 | C02 | H4 | 108.8° | 109.5° |
| C03 | C02 | H5 | 108.8° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.8° | 109.5° |
| C01 | C02 | H5 | 108.8° | 109.5° |
| C03 | C04 | C05 | 106.7° | 106.1° |
| C03 | C04 | C24 | 125.5° | 127.0° |
| C04 | C05 | C18 | 133.8° | 134.0° |
| C05 | C04 | C24 | 127.7° | 126.9° |
| C05 | C18 | C17 | 120.0° | 119.6° |
| C05 | C18 | O19 | 119.8° | 120.2° |
| C17 | C18 | O19 | 120.2° | 120.2° |
| C18 | C17 | H15 | 120.0° | 119.9° |
| C04 | C24 | O25 | 121.1° | 120.0° |
| C04 | C24 | C26 | 117.8° | 120.0° |
| C18 | O19 | C20 | 113.5° | 117.0° |
| O25 | C24 | C26 | 121.1° | 120.0° |
| C24 | C26 | O27 | 119.0° | 120.0° |
| C24 | C26 | N28 | 119.8° | 120.0° |
| O19 | C20 | C21 | 109.5° | 109.4° |
| O19 | C20 | H16 | 109.5° | 109.4° |
| O19 | C20 | H17 | 109.4° | 109.5° |
| C20 | C21 | O22 | 120.1° | 120.0° |
| C20 | C21 | O23 | 120.6° | 120.0° |
| C21 | C20 | H16 | 109.5° | 109.5° |
| C21 | C20 | H17 | 109.5° | 109.5° |
| O22 | C21 | O23 | 119.4° | 120.0° |
| C21 | O23 | H20 | 109.5° | 117.0° |
| O27 | C26 | N28 | 121.2° | 120.0° |
| C26 | N28 | H18 | 120.0° | 120.0° |
| C26 | N28 | H19 | 120.0° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.4° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H18 | N28 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H10 | 180.0° | 179.8° |
| C12 | C13 | C14 | H11 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C14 | C09 | 0.3° | 0.5° |
| C13 | C12 | C11 | H9 | 179.8° | 180.0° |
| C12 | C13 | C14 | H12 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.2° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.0° | 0.1° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C11 | C12 | C13 | H11 | 179.6° | 180.0° |
| C13 | C14 | C09 | H12 | 180.0° | 179.5° |
| C13 | C14 | C09 | C10 | 0.1° | 0.6° |
| C13 | C14 | C09 | C08 | 179.8° | 179.7° |
| C14 | C13 | C12 | H10 | 179.6° | 180.0° |
| C11 | C10 | C09 | C14 | 0.1° | 0.4° |
| C11 | C10 | C09 | H8 | 180.0° | 179.9° |
| C11 | C10 | C09 | C08 | 179.6° | 180.0° |
| C10 | C11 | C12 | H10 | 179.8° | 179.7° |
| C14 | C09 | C10 | C08 | 179.7° | 179.7° |
| C14 | C09 | C08 | N07 | 160.4° | 92.4° |
| C14 | C09 | C08 | H6 | 40.6° | 27.6° |
| C14 | C09 | C08 | H7 | 79.7° | 147.6° |
| C14 | C09 | C10 | H8 | 179.9° | 179.8° |
| C09 | C14 | C13 | H11 | 179.7° | 179.7° |
| C10 | C09 | C08 | N07 | 19.2° | 87.9° |
| C10 | C09 | C08 | H6 | 139.1° | 152.0° |
| C10 | C09 | C08 | H7 | 100.6° | 32.1° |
| C09 | C10 | C11 | H9 | 180.0° | 179.9° |
| C10 | C09 | C14 | H12 | 179.9° | 179.9° |
| C09 | C08 | N07 | H6 | 119.9° | 120.1° |
| C09 | C08 | N07 | H7 | 119.9° | 120.0° |
| C09 | C08 | N07 | C06 | 83.6° | 85.4° |
| C09 | C08 | N07 | C03 | 96.5° | 94.1° |
| C09 | C08 | H6 | H7 | 120.3° | 120.0° |
| C08 | C09 | C10 | H8 | 0.4° | 0.1° |
| C08 | C09 | C14 | H12 | 0.2° | 0.2° |
| C08 | N07 | C06 | C15 | 0.0° | 0.3° |
| C08 | N07 | C06 | C03 | 180.0° | 179.5° |
| C08 | N07 | C06 | C05 | 179.9° | 180.0° |
| C08 | N07 | C03 | C02 | 0.1° | 0.3° |
| C08 | N07 | C03 | C04 | 179.6° | 180.0° |
| N07 | C08 | H6 | H7 | 120.3° | 120.0° |
| C06 | C15 | C16 | H13 | 180.0° | 180.0° |
| C15 | C06 | N07 | C05 | 179.9° | 179.7° |
| C15 | C06 | N07 | C03 | 179.9° | 179.9° |
| C06 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C06 | C05 | C04 | 179.8° | 180.0° |
| C15 | C06 | C05 | C18 | 0.1° | 0.0° |
| C06 | C15 | C16 | H14 | 180.0° | 180.0° |
| C16 | C15 | C06 | N07 | 180.0° | 179.7° |
| C16 | C15 | C06 | C05 | 0.1° | 0.0° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C06 | N07 | C03 | C02 | 179.9° | 179.8° |
| C06 | N07 | C03 | C04 | 0.4° | 0.4° |
| N07 | C06 | C05 | C04 | 0.2° | 0.2° |
| N07 | C06 | C05 | C18 | 179.9° | 179.7° |
| C06 | N07 | C08 | H6 | 36.3° | 154.6° |
| C06 | N07 | C08 | H7 | 156.6° | 34.6° |
| N07 | C06 | C15 | H13 | 0.0° | 0.3° |
| C03 | N07 | C06 | C05 | 0.2° | 0.4° |
| N07 | C03 | C02 | C04 | 179.4° | 179.7° |
| N07 | C03 | C02 | C01 | 143.9° | 94.4° |
| N07 | C03 | C04 | C05 | 0.5° | 0.3° |
| N07 | C03 | C04 | C24 | 179.5° | 179.8° |
| N07 | C03 | C02 | H4 | 23.5° | 25.6° |
| N07 | C03 | C02 | H5 | 95.7° | 145.6° |
| C03 | N07 | C08 | H6 | 143.6° | 25.9° |
| C03 | N07 | C08 | H7 | 23.4° | 145.9° |
| C06 | C05 | C04 | C03 | 0.4° | 0.0° |
| C06 | C05 | C04 | C18 | 179.9° | 179.9° |
| C06 | C05 | C18 | C17 | 0.2° | 0.1° |
| C06 | C05 | C04 | C24 | 179.4° | 180.0° |
| C06 | C05 | C18 | O19 | 180.0° | 180.0° |
| C05 | C06 | C15 | H13 | 179.9° | 180.0° |
| C16 | C17 | C18 | C05 | 0.1° | 0.1° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | O19 | 180.0° | 180.0° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| C03 | C02 | C01 | H4 | 120.4° | 120.0° |
| C03 | C02 | C01 | H5 | 120.4° | 120.0° |
| C02 | C03 | C04 | C05 | 180.0° | 180.0° |
| C02 | C03 | C04 | C24 | 0.9° | 0.1° |
| C03 | C02 | C01 | H1 | 180.0° | 55.3° |
| C03 | C02 | C01 | H2 | 60.0° | 175.3° |
| C03 | C02 | C01 | H3 | 60.0° | 64.6° |
| C03 | C02 | H4 | H5 | 118.7° | 120.0° |
| C01 | C02 | C03 | C04 | 36.7° | 85.3° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 118.8° | 120.0° |
| C03 | C04 | C05 | C24 | 179.0° | 179.9° |
| C03 | C04 | C05 | C18 | 179.7° | 180.0° |
| C03 | C04 | C24 | O25 | 53.8° | 93.7° |
| C03 | C04 | C24 | C26 | 125.4° | 86.2° |
| C04 | C03 | C02 | H4 | 157.1° | 154.8° |
| C04 | C03 | C02 | H5 | 83.7° | 34.7° |
| C04 | C05 | C18 | C17 | 179.7° | 180.0° |
| C04 | C05 | C18 | O19 | 0.1° | 0.1° |
| C05 | C04 | C24 | O25 | 127.3° | 86.3° |
| C05 | C04 | C24 | C26 | 53.5° | 93.7° |
| C05 | C18 | C17 | O19 | 179.9° | 179.9° |
| C18 | C05 | C04 | C24 | 0.7° | 0.1° |
| C05 | C18 | O19 | C20 | 142.3° | 180.0° |
| C05 | C18 | C17 | H15 | 179.9° | 180.0° |
| C17 | C18 | O19 | C20 | 37.6° | 0.0° |
| C18 | C17 | C16 | H14 | 180.0° | 180.0° |
| C04 | C24 | O25 | C26 | 179.2° | 180.0° |
| C04 | C24 | C26 | O27 | 33.2° | 5.3° |
| C04 | C24 | C26 | N28 | 146.9° | 174.7° |
| C18 | O19 | C20 | C21 | 96.5° | 180.0° |
| O19 | C18 | C17 | H15 | 0.1° | 0.0° |
| C18 | O19 | C20 | H16 | 143.5° | 60.0° |
| C18 | O19 | C20 | H17 | 23.5° | 60.0° |
| O25 | C24 | C26 | O27 | 146.0° | 174.7° |
| O25 | C24 | C26 | N28 | 33.9° | 5.3° |
| C24 | C26 | O27 | N28 | 179.9° | 180.0° |
| C24 | C26 | N28 | H18 | 179.9° | 0.1° |
| C24 | C26 | N28 | H19 | 0.1° | 180.0° |
| O19 | C20 | C21 | H16 | 120.0° | 119.9° |
| O19 | C20 | C21 | H17 | 120.0° | 120.0° |
| O19 | C20 | C21 | O22 | 173.7° | 0.0° |
| O19 | C20 | C21 | O23 | 6.3° | 180.0° |
| O19 | C20 | H16 | H17 | 120.0° | 120.0° |
| C20 | C21 | O22 | O23 | 180.0° | 180.0° |
| C21 | C20 | H16 | H17 | 120.0° | 120.1° |
| C20 | C21 | O23 | H20 | 180.0° | 180.0° |
| O22 | C21 | C20 | H16 | 53.7° | 120.0° |
| O22 | C21 | C20 | H17 | 66.3° | 120.0° |
| O22 | C21 | O23 | H20 | 0.0° | 0.0° |
| O23 | C21 | C20 | H16 | 126.3° | 60.1° |
| O23 | C21 | C20 | H17 | 113.6° | 60.0° |
| O27 | C26 | N28 | H18 | 0.0° | 179.9° |
| O27 | C26 | N28 | H19 | 180.0° | 0.0° |
| C26 | N28 | H18 | H19 | 180.0° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.6° | 175.3° |
| H1 | C01 | C02 | H5 | 59.6° | 64.7° |
| H2 | C01 | C02 | H4 | 179.6° | 64.7° |
| H2 | C01 | C02 | H5 | 60.4° | 55.3° |
| H3 | C01 | C02 | H4 | 60.4° | 55.3° |
| H3 | C01 | C02 | H5 | 179.6° | 175.4° |
| H8 | C10 | C11 | H9 | 0.0° | 0.1° |
| H9 | C11 | C12 | H10 | 0.2° | 0.3° |
| H10 | C12 | C13 | H11 | 0.4° | 0.2° |
| H11 | C13 | C14 | H12 | 0.3° | 0.2° |
| H13 | C15 | C16 | H14 | 0.0° | 0.1° |
| H14 | C16 | C17 | H15 | 0.0° | 0.0° |
