OID
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C2 | doub | 1.21Å | 1.25Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | sing | 1.34Å | 1.24Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| N12 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C16 | N12 | sing | 1.35Å | 1.33Å | Aromatic |
| N12 | C13 | sing | 1.37Å | 1.34Å | Aromatic |
| N15 | C16 | doub | 1.30Å | 1.34Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N15 | C14 | sing | 1.34Å | 1.33Å | Aromatic |
| C14 | C13 | doub | 1.35Å | 1.37Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C2 | C3 | 119.8° | 120.0° |
| O17 | C2 | O1 | 123.8° | 120.0° |
| C3 | C2 | O1 | 116.4° | 120.0° |
| C2 | C3 | C4 | 109.1° | 109.4° |
| C2 | C3 | H3 | 109.6° | 109.4° |
| C2 | C3 | H3A | 109.7° | 109.5° |
| C2 | O1 | HO1 | 109.5° | 117.0° |
| C4 | C3 | H3 | 109.6° | 109.5° |
| C4 | C3 | H3A | 109.7° | 109.5° |
| C3 | C4 | C5 | 110.7° | 109.4° |
| C3 | C4 | H4 | 109.1° | 109.5° |
| C3 | C4 | H4A | 108.8° | 109.5° |
| H3 | C3 | H3A | 109.2° | 109.5° |
| C5 | C4 | H4 | 109.0° | 109.4° |
| C5 | C4 | H4A | 108.8° | 109.5° |
| C4 | C5 | C6 | 109.7° | 109.5° |
| C4 | C5 | H5 | 109.4° | 109.4° |
| C4 | C5 | H5A | 109.4° | 109.5° |
| H4 | C4 | H4A | 110.4° | 109.5° |
| C6 | C5 | H5 | 109.4° | 109.5° |
| C6 | C5 | H5A | 109.4° | 109.5° |
| C5 | C6 | C7 | 109.3° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H6A | 109.6° | 109.5° |
| H5 | C5 | H5A | 109.6° | 109.5° |
| C7 | C6 | H6 | 109.5° | 109.4° |
| C7 | C6 | H6A | 109.5° | 109.4° |
| C6 | C7 | C8 | 112.0° | 109.5° |
| C6 | C7 | H7 | 108.7° | 109.5° |
| C6 | C7 | H7A | 108.1° | 109.5° |
| H6 | C6 | H6A | 109.4° | 109.5° |
| C8 | C7 | H7 | 108.6° | 109.4° |
| C8 | C7 | H7A | 108.1° | 109.5° |
| C7 | C8 | C9 | 106.3° | 109.5° |
| C7 | C8 | H8 | 110.6° | 109.5° |
| C7 | C8 | H8A | 111.2° | 109.5° |
| H7 | C7 | H7A | 111.4° | 109.5° |
| C9 | C8 | H8 | 110.5° | 109.5° |
| C9 | C8 | H8A | 111.2° | 109.4° |
| C8 | C9 | C10 | 111.9° | 109.5° |
| C8 | C9 | H9 | 108.6° | 109.5° |
| C8 | C9 | H9A | 108.1° | 109.5° |
| H8 | C8 | H8A | 107.0° | 109.4° |
| C10 | C9 | H9 | 108.7° | 109.5° |
| C10 | C9 | H9A | 108.1° | 109.4° |
| C9 | C10 | C11 | 105.7° | 109.5° |
| C9 | C10 | H10 | 110.8° | 109.4° |
| C9 | C10 | H10A | 111.6° | 109.4° |
| H9 | C9 | H9A | 111.5° | 109.4° |
| C11 | C10 | H10 | 110.8° | 109.5° |
| C11 | C10 | H10A | 111.6° | 109.5° |
| C10 | C11 | N12 | 110.5° | 109.5° |
| C10 | C11 | H11 | 109.1° | 109.5° |
| C10 | C11 | H11A | 108.9° | 109.5° |
| H10 | C10 | H10A | 106.6° | 109.5° |
| N12 | C11 | H11 | 109.1° | 109.5° |
| N12 | C11 | H11A | 108.9° | 109.4° |
| C11 | N12 | C16 | 125.6° | 126.4° |
| C11 | N12 | C13 | 126.3° | 126.4° |
| H11 | C11 | H11A | 110.3° | 109.5° |
| C16 | N12 | C13 | 108.1° | 107.2° |
| N12 | C16 | N15 | 107.8° | 108.7° |
| N12 | C16 | H16 | 126.1° | 125.6° |
| N12 | C13 | C14 | 108.5° | 106.9° |
| N12 | C13 | H13 | 125.7° | 126.6° |
| N15 | C16 | H16 | 126.1° | 125.7° |
| C16 | N15 | C14 | 109.7° | 109.3° |
| N15 | C14 | C13 | 105.9° | 108.0° |
| N15 | C14 | H14 | 127.0° | 126.0° |
| C13 | C14 | H14 | 127.1° | 126.0° |
| C14 | C13 | H13 | 125.8° | 126.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C2 | C3 | O1 | 179.5° | 179.8° |
| O17 | C2 | O1 | HO1 | 0.0° | 0.1° |
| O17 | C2 | C3 | C4 | 163.8° | 0.0° |
| O17 | C2 | C3 | H3 | 76.2° | 120.0° |
| O17 | C2 | C3 | H3A | 43.6° | 120.0° |
| C3 | C2 | O1 | HO1 | 179.5° | 179.7° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 120.2° | 120.0° |
| C2 | C3 | H3 | H3A | 120.1° | 120.0° |
| C2 | C3 | C4 | C5 | 160.7° | 180.0° |
| C2 | C3 | C4 | H4 | 79.3° | 60.0° |
| C2 | C3 | C4 | H4A | 41.2° | 60.0° |
| O1 | C2 | C3 | C4 | 15.7° | 179.8° |
| O1 | C2 | C3 | H3 | 104.3° | 60.2° |
| O1 | C2 | C3 | H3A | 135.9° | 59.8° |
| C4 | C3 | H3 | H3A | 120.1° | 120.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 119.5° | 120.0° |
| C3 | C4 | H4 | H4A | 119.5° | 120.0° |
| C3 | C4 | C5 | C6 | 112.5° | 180.0° |
| C3 | C4 | C5 | H5 | 127.5° | 60.0° |
| C3 | C4 | C5 | H5A | 7.5° | 60.0° |
| H3 | C3 | C4 | C5 | 40.7° | 60.0° |
| H3 | C3 | C4 | H4 | 160.7° | 180.0° |
| H3 | C3 | C4 | H4A | 78.8° | 60.0° |
| H3A | C3 | C4 | C5 | 79.1° | 60.0° |
| H3A | C3 | C4 | H4 | 40.9° | 60.0° |
| H3A | C3 | C4 | H4A | 161.4° | 180.0° |
| C5 | C4 | H4 | H4A | 119.5° | 120.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 119.9° | 120.0° |
| C4 | C5 | H5 | H5A | 119.9° | 120.0° |
| C4 | C5 | C6 | C7 | 171.5° | 180.0° |
| C4 | C5 | C6 | H6 | 68.5° | 60.0° |
| C4 | C5 | C6 | H6A | 51.4° | 60.0° |
| H4 | C4 | C5 | C6 | 7.5° | 60.0° |
| H4 | C4 | C5 | H5 | 112.5° | NaN° |
| H4 | C4 | C5 | H5A | 127.5° | 60.0° |
| H4A | C4 | C5 | C6 | 128.0° | 60.0° |
| H4A | C4 | C5 | H5 | 8.0° | 60.0° |
| H4A | C4 | C5 | H5A | 112.0° | 180.0° |
| C6 | C5 | H5 | H5A | 119.9° | 120.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 120.1° | 120.0° |
| C5 | C6 | H6 | H6A | 120.1° | 120.1° |
| C5 | C6 | C7 | C8 | 174.3° | NaN° |
| C5 | C6 | C7 | H7 | 65.7° | 60.0° |
| C5 | C6 | C7 | H7A | 55.4° | 60.0° |
| H5 | C5 | C6 | C7 | 51.5° | 60.0° |
| H5 | C5 | C6 | H6 | 171.5° | 180.0° |
| H5 | C5 | C6 | H6A | 68.6° | 59.9° |
| H5A | C5 | C6 | C7 | 68.6° | 60.0° |
| H5A | C5 | C6 | H6 | 51.4° | 60.0° |
| H5A | C5 | C6 | H6A | 171.4° | 180.0° |
| C7 | C6 | H6 | H6A | 120.0° | 119.9° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 119.0° | 120.0° |
| C6 | C7 | H7 | H7A | 119.0° | 120.0° |
| C6 | C7 | C8 | C9 | 114.5° | 180.0° |
| C6 | C7 | C8 | H8 | 5.5° | 60.0° |
| C6 | C7 | C8 | H8A | 124.3° | 60.0° |
| H6 | C6 | C7 | C8 | 54.3° | 60.0° |
| H6 | C6 | C7 | H7 | 174.3° | 180.0° |
| H6 | C6 | C7 | H7A | 64.6° | 60.0° |
| H6A | C6 | C7 | C8 | 65.6° | 60.0° |
| H6A | C6 | C7 | H7 | 54.4° | 60.0° |
| H6A | C6 | C7 | H7A | 175.4° | 180.0° |
| C8 | C7 | H7 | H7A | 119.0° | 120.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.1° |
| C7 | C8 | C9 | H8A | 121.2° | 120.1° |
| C7 | C8 | H8 | H8A | 121.3° | 120.0° |
| C7 | C8 | C9 | C10 | 148.3° | 180.0° |
| C7 | C8 | C9 | H9 | 28.3° | 59.9° |
| C7 | C8 | C9 | H9A | 92.8° | 60.0° |
| H7 | C7 | C8 | C9 | 125.5° | 60.0° |
| H7 | C7 | C8 | H8 | 114.5° | 180.0° |
| H7 | C7 | C8 | H8A | 4.3° | 60.0° |
| H7A | C7 | C8 | C9 | 4.5° | 60.0° |
| H7A | C7 | C8 | H8 | 124.5° | 60.0° |
| H7A | C7 | C8 | H8A | 116.8° | 180.0° |
| C9 | C8 | H8 | H8A | 121.3° | 119.9° |
| C8 | C9 | C10 | H9 | 120.0° | 120.1° |
| C8 | C9 | C10 | H9A | 118.9° | 120.0° |
| C8 | C9 | H9 | H9A | 119.0° | 120.0° |
| C8 | C9 | C10 | C11 | 176.6° | 180.0° |
| C8 | C9 | C10 | H10 | 56.6° | 60.0° |
| C8 | C9 | C10 | H10A | 61.9° | 60.0° |
| H8 | C8 | C9 | C10 | 91.7° | 59.9° |
| H8 | C8 | C9 | H9 | 148.3° | 180.0° |
| H8 | C8 | C9 | H9A | 27.2° | 60.0° |
| H8A | C8 | C9 | C10 | 27.0° | 59.9° |
| H8A | C8 | C9 | H9 | 93.0° | 60.1° |
| H8A | C8 | C9 | H9A | 146.0° | 179.9° |
| C10 | C9 | H9 | H9A | 119.0° | 119.9° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 121.4° | 120.0° |
| C9 | C10 | H10 | H10A | 121.5° | 120.0° |
| C9 | C10 | C11 | N12 | 81.8° | 180.0° |
| C9 | C10 | C11 | H11 | 158.2° | 60.0° |
| C9 | C10 | C11 | H11A | 37.7° | 60.0° |
| H9 | C9 | C10 | C11 | 63.4° | 59.9° |
| H9 | C9 | C10 | H10 | 176.6° | 179.9° |
| H9 | C9 | C10 | H10A | 58.0° | 60.1° |
| H9A | C9 | C10 | C11 | 57.7° | 60.0° |
| H9A | C9 | C10 | H10 | 62.3° | 60.0° |
| H9A | C9 | C10 | H10A | 179.1° | 180.0° |
| C11 | C10 | H10 | H10A | 121.5° | 120.0° |
| C10 | C11 | N12 | H11 | 120.0° | 120.0° |
| C10 | C11 | N12 | H11A | 119.5° | 120.0° |
| C10 | C11 | H11 | H11A | 119.5° | 120.0° |
| C10 | C11 | N12 | C16 | 97.1° | 89.7° |
| C10 | C11 | N12 | C13 | 81.7° | 90.0° |
| H10 | C10 | C11 | N12 | 38.2° | 60.0° |
| H10 | C10 | C11 | H11 | 81.8° | 180.0° |
| H10 | C10 | C11 | H11A | 157.8° | 59.9° |
| H10A | C10 | C11 | N12 | 156.7° | 60.0° |
| H10A | C10 | C11 | H11 | 36.7° | 60.0° |
| H10A | C10 | C11 | H11A | 83.7° | 180.0° |
| N12 | C11 | H11 | H11A | 119.6° | 120.0° |
| C11 | N12 | C16 | C13 | 179.0° | 179.7° |
| C11 | N12 | C16 | N15 | 179.1° | 180.0° |
| C11 | N12 | C16 | H16 | 0.9° | 0.0° |
| C11 | N12 | C13 | C14 | 179.1° | 179.8° |
| C11 | N12 | C13 | H13 | 0.9° | 0.0° |
| H11 | C11 | N12 | C16 | 22.9° | 150.3° |
| H11 | C11 | N12 | C13 | 158.3° | 30.1° |
| H11A | C11 | N12 | C16 | 143.4° | 30.3° |
| H11A | C11 | N12 | C13 | 37.8° | 150.0° |
| N12 | C16 | N15 | H16 | 180.0° | 180.0° |
| N12 | C16 | N15 | C14 | 0.0° | 0.0° |
| C16 | N12 | C13 | C14 | 0.1° | 0.4° |
| C16 | N12 | C13 | H13 | 179.9° | 179.8° |
| C13 | N12 | C16 | N15 | 0.1° | 0.2° |
| C13 | N12 | C16 | H16 | 179.9° | 179.7° |
| N12 | C13 | C14 | N15 | 0.1° | 0.5° |
| N12 | C13 | C14 | H13 | 180.0° | 179.8° |
| N12 | C13 | C14 | H14 | 179.9° | 179.8° |
| C16 | N15 | C14 | C13 | 0.1° | 0.3° |
| C16 | N15 | C14 | H14 | 179.9° | 179.9° |
| H16 | C16 | N15 | C14 | 180.0° | 180.0° |
| N15 | C14 | C13 | H14 | 180.0° | 179.8° |
| N15 | C14 | C13 | H13 | 179.9° | 179.7° |
| H14 | C14 | C13 | H13 | 0.1° | 0.1° |
