BY0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C13 | sing | 1.47Å | 1.36Å | Aromatic |
| C16 | O15 | sing | 1.35Å | 1.45Å | Aromatic |
| C13 | C1 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.34Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| O15 | C14 | sing | 1.34Å | 1.39Å | Aromatic |
| C9 | C6 | sing | 1.53Å | 1.53Å | |
| C2 | N3 | sing | 1.47Å | 1.48Å | |
| C2 | B10 | sing | 1.57Å | 1.59Å | |
| O11 | B10 | sing | 1.42Å | 1.35Å | |
| N3 | C4 | sing | 1.35Å | 1.47Å | |
| B10 | O12 | sing | 1.42Å | 1.35Å | |
| C4 | C6 | sing | 1.51Å | 1.53Å | |
| C4 | O5 | doub | 1.21Å | 1.19Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | S8 | sing | 1.81Å | 1.82Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C1 | H011 | sing | 1.09Å | 1.10Å | |
| C1 | H012 | sing | 1.09Å | 1.10Å | |
| C2 | H021 | sing | 1.09Å | 1.10Å | |
| N3 | H031 | sing | 0.97Å | 1.00Å | |
| C6 | H061 | sing | 1.09Å | 1.10Å | |
| C7 | H072 | sing | 1.09Å | 1.10Å | |
| C7 | H071 | sing | 1.09Å | 1.10Å | |
| S8 | H081 | sing | 1.34Å | 1.30Å | |
| C9 | H091 | sing | 1.09Å | 1.10Å | |
| C9 | H092 | sing | 1.09Å | 1.10Å | |
| C9 | H093 | sing | 1.09Å | 1.10Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å | |
| O12 | H121 | sing | 0.97Å | 0.95Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 120.8° | 120.3° |
| C19 | C20 | C21 | 119.8° | 120.7° |
| C20 | C19 | H191 | 119.6° | 119.9° |
| C19 | C20 | H201 | 120.1° | 119.7° |
| C19 | C18 | C17 | 119.3° | 119.6° |
| C19 | C18 | H181 | 120.4° | 120.2° |
| C18 | C19 | H191 | 119.6° | 119.9° |
| C20 | C21 | C16 | 119.7° | 119.9° |
| C21 | C20 | H201 | 120.1° | 119.7° |
| C20 | C21 | H211 | 120.1° | 120.0° |
| C18 | C17 | C16 | 120.2° | 120.2° |
| C18 | C17 | C13 | 134.7° | 134.3° |
| C17 | C18 | H181 | 120.3° | 120.2° |
| C21 | C16 | C17 | 120.2° | 119.3° |
| C21 | C16 | O15 | 133.5° | 133.4° |
| C16 | C21 | H211 | 120.2° | 120.0° |
| C16 | C17 | C13 | 105.1° | 105.5° |
| C17 | C16 | O15 | 106.3° | 107.2° |
| C17 | C13 | C1 | 122.0° | 126.9° |
| C17 | C13 | C14 | 115.0° | 106.2° |
| C16 | O15 | C14 | 107.6° | 110.9° |
| C1 | C13 | C14 | 123.0° | 126.9° |
| C13 | C1 | C2 | 107.3° | 109.5° |
| C13 | C1 | H011 | 110.0° | 109.5° |
| C13 | C1 | H012 | 110.0° | 109.5° |
| C13 | C14 | O15 | 106.0° | 110.2° |
| C13 | C14 | H141 | 127.0° | 124.9° |
| C1 | C2 | N3 | 112.9° | 109.5° |
| C1 | C2 | B10 | 105.9° | 109.5° |
| C2 | C1 | H011 | 110.0° | 109.5° |
| C2 | C1 | H012 | 110.0° | 109.5° |
| C1 | C2 | H021 | 108.5° | 109.5° |
| O15 | C14 | H141 | 127.0° | 124.9° |
| C9 | C6 | C4 | 107.8° | 109.4° |
| C9 | C6 | C7 | 108.7° | 109.4° |
| C9 | C6 | H061 | 109.6° | 109.5° |
| C6 | C9 | H091 | 109.5° | 109.5° |
| C6 | C9 | H092 | 109.5° | 109.4° |
| C6 | C9 | H093 | 109.4° | 109.5° |
| N3 | C2 | B10 | 112.3° | 109.5° |
| C2 | N3 | C4 | 125.0° | 120.0° |
| N3 | C2 | H021 | 109.2° | 109.5° |
| C2 | N3 | H031 | 117.5° | 120.0° |
| C2 | B10 | O11 | 118.9° | 120.0° |
| C2 | B10 | O12 | 120.8° | 120.0° |
| B10 | C2 | H021 | 107.9° | 109.5° |
| O11 | B10 | O12 | 117.1° | 120.0° |
| B10 | O11 | H111 | 109.5° | 114.0° |
| N3 | C4 | C6 | 120.1° | 120.0° |
| N3 | C4 | O5 | 123.3° | 120.0° |
| C4 | N3 | H031 | 117.5° | 120.0° |
| B10 | O12 | H121 | 109.5° | 114.0° |
| C6 | C4 | O5 | 116.6° | 120.0° |
| C4 | C6 | C7 | 111.9° | 109.5° |
| C4 | C6 | H061 | 109.5° | 109.5° |
| C6 | C7 | S8 | 109.7° | 109.5° |
| C7 | C6 | H061 | 109.3° | 109.5° |
| C6 | C7 | H072 | 109.4° | 109.4° |
| C6 | C7 | H071 | 109.4° | 109.5° |
| S8 | C7 | H072 | 109.4° | 109.5° |
| S8 | C7 | H071 | 109.4° | 109.5° |
| C7 | S8 | H081 | 102.0° | 103.0° |
| H011 | C1 | H012 | 109.4° | 109.4° |
| H072 | C7 | H071 | 109.5° | 109.5° |
| H091 | C9 | H092 | 109.5° | 109.4° |
| H091 | C9 | H093 | 109.5° | 109.5° |
| H092 | C9 | H093 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H191 | 180.0° | 179.8° |
| C19 | C20 | C21 | H201 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C20 | C21 | C16 | 0.1° | 0.5° |
| C20 | C19 | C18 | H181 | 179.6° | 180.0° |
| C19 | C20 | C21 | H211 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.2° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.4° | 0.1° |
| C19 | C18 | C17 | C13 | 179.8° | 179.6° |
| C18 | C19 | C20 | H201 | 179.9° | 179.9° |
| C20 | C21 | C16 | H211 | 180.0° | 179.5° |
| C20 | C21 | C16 | C17 | 0.1° | 0.5° |
| C20 | C21 | C16 | O15 | 179.9° | 179.5° |
| C21 | C20 | C19 | H191 | 179.9° | 180.0° |
| C18 | C17 | C16 | C21 | 0.2° | 0.3° |
| C18 | C17 | C16 | C13 | 179.5° | 179.7° |
| C18 | C17 | C16 | O15 | 179.8° | 179.7° |
| C18 | C17 | C13 | C1 | 1.4° | 0.4° |
| C18 | C17 | C13 | C14 | 179.8° | 179.7° |
| C17 | C18 | C19 | H191 | 179.7° | 179.8° |
| C21 | C16 | C17 | O15 | 180.0° | 180.0° |
| C21 | C16 | C17 | C13 | 179.8° | 180.0° |
| C21 | C16 | O15 | C14 | 180.0° | 179.9° |
| C16 | C21 | C20 | H201 | 179.9° | 179.7° |
| C16 | C17 | C13 | C1 | 179.1° | 180.0° |
| C16 | C17 | C13 | C14 | 0.4° | 0.1° |
| C17 | C16 | O15 | C14 | 0.1° | 0.0° |
| C16 | C17 | C18 | H181 | 179.6° | 180.0° |
| C17 | C16 | C21 | H211 | 179.9° | 180.0° |
| C13 | C17 | C16 | O15 | 0.3° | 0.0° |
| C17 | C13 | C1 | C14 | 178.6° | 179.9° |
| C17 | C13 | C1 | C2 | 109.9° | 81.8° |
| C17 | C13 | C14 | O15 | 0.4° | 0.1° |
| C17 | C13 | C14 | H141 | 179.7° | 179.9° |
| C17 | C13 | C1 | H011 | 9.7° | 38.2° |
| C17 | C13 | C1 | H012 | 130.4° | 158.2° |
| C13 | C17 | C18 | H181 | 0.2° | 0.4° |
| C16 | O15 | C14 | C13 | 0.2° | 0.0° |
| C16 | O15 | C14 | H141 | 179.8° | 180.0° |
| O15 | C16 | C21 | H211 | 0.1° | 0.0° |
| C13 | C1 | C2 | H011 | 119.7° | 120.0° |
| C13 | C1 | C2 | H012 | 119.7° | 120.0° |
| C1 | C13 | C14 | O15 | 179.1° | 180.0° |
| C13 | C1 | C2 | N3 | 70.3° | 174.7° |
| C13 | C1 | C2 | B10 | 166.5° | 65.4° |
| C1 | C13 | C14 | H141 | 0.9° | 0.0° |
| C13 | C1 | H011 | H012 | 121.0° | 120.0° |
| C13 | C1 | C2 | H021 | 50.9° | 54.6° |
| C14 | C13 | C1 | C2 | 68.7° | 98.1° |
| C13 | C14 | O15 | H141 | 180.0° | 180.0° |
| C14 | C13 | C1 | H011 | 171.6° | 141.9° |
| C14 | C13 | C1 | H012 | 51.0° | 22.0° |
| C1 | C2 | N3 | B10 | 119.6° | 120.0° |
| C1 | C2 | N3 | H021 | 120.8° | 120.0° |
| C1 | C2 | B10 | H021 | 116.1° | 120.0° |
| C1 | C2 | B10 | O11 | 46.3° | 63.3° |
| C1 | C2 | N3 | C4 | 91.5° | 154.6° |
| C1 | C2 | B10 | O12 | 113.2° | 116.7° |
| C2 | C1 | H011 | H012 | 121.0° | 120.0° |
| C1 | C2 | N3 | H031 | 88.5° | 25.5° |
| C9 | C6 | C4 | N3 | 106.6° | 60.1° |
| C9 | C6 | C4 | C7 | 119.5° | 119.9° |
| C9 | C6 | C4 | H061 | 119.1° | 120.0° |
| C9 | C6 | C4 | O5 | 73.4° | 120.0° |
| C9 | C6 | C7 | H061 | 119.6° | 120.0° |
| C9 | C6 | C7 | S8 | 171.4° | 65.0° |
| C9 | C6 | C7 | H072 | 68.6° | 174.9° |
| C9 | C6 | C7 | H071 | 51.4° | 55.0° |
| C6 | C9 | H091 | H092 | 120.0° | 119.9° |
| C6 | C9 | H091 | H093 | 120.0° | 120.1° |
| C6 | C9 | H092 | H093 | 120.0° | 120.0° |
| N3 | C2 | B10 | H021 | 120.4° | 120.0° |
| N3 | C2 | B10 | O11 | 169.9° | 56.7° |
| C2 | N3 | C4 | H031 | 180.0° | 179.9° |
| N3 | C2 | B10 | O12 | 10.4° | 123.3° |
| C2 | N3 | C4 | C6 | 179.0° | 175.6° |
| C2 | N3 | C4 | O5 | 1.0° | 4.3° |
| N3 | C2 | C1 | H011 | 49.4° | 54.7° |
| N3 | C2 | C1 | H012 | 170.1° | 65.3° |
| C2 | B10 | O11 | O12 | 160.3° | 180.0° |
| B10 | C2 | N3 | C4 | 149.0° | 34.6° |
| B10 | C2 | C1 | H011 | 73.8° | 174.6° |
| B10 | C2 | C1 | H012 | 46.9° | 54.7° |
| B10 | C2 | N3 | H031 | 31.0° | 145.5° |
| C2 | B10 | O11 | H111 | 180.0° | 180.0° |
| C2 | B10 | O12 | H121 | 180.0° | 180.0° |
| O11 | B10 | C2 | H021 | 69.7° | 176.7° |
| O11 | B10 | O12 | H121 | 20.1° | 0.0° |
| N3 | C4 | C6 | O5 | 180.0° | 179.9° |
| N3 | C4 | C6 | C7 | 133.9° | 180.0° |
| C4 | N3 | C2 | H021 | 29.3° | 85.4° |
| N3 | C4 | C6 | H061 | 12.5° | 59.9° |
| O12 | B10 | C2 | H021 | 130.7° | 3.3° |
| O12 | B10 | O11 | H111 | 19.7° | 0.0° |
| C4 | C6 | C7 | H061 | 121.5° | 120.1° |
| C4 | C6 | C7 | S8 | 69.6° | 175.1° |
| C6 | C4 | N3 | H031 | 1.0° | 4.5° |
| C4 | C6 | C7 | H072 | 50.4° | 55.0° |
| C4 | C6 | C7 | H071 | 170.3° | 65.0° |
| C4 | C6 | C9 | H091 | 180.0° | 60.1° |
| C4 | C6 | C9 | H092 | 60.0° | 180.0° |
| C4 | C6 | C9 | H093 | 60.0° | 60.0° |
| O5 | C4 | C6 | C7 | 46.1° | 0.1° |
| O5 | C4 | N3 | H031 | 179.0° | 175.6° |
| O5 | C4 | C6 | H061 | 167.5° | 120.0° |
| C6 | C7 | S8 | H072 | 120.0° | 120.0° |
| C6 | C7 | S8 | H071 | 120.1° | 120.0° |
| C6 | C7 | H072 | H071 | 119.9° | 120.0° |
| C6 | C7 | S8 | H081 | 180.0° | 180.0° |
| C7 | C6 | C9 | H091 | 58.5° | 180.0° |
| C7 | C6 | C9 | H092 | 61.5° | 60.0° |
| C7 | C6 | C9 | H093 | 178.5° | 60.0° |
| S8 | C7 | C6 | H061 | 51.9° | 55.0° |
| S8 | C7 | H072 | H071 | 119.9° | 120.0° |
| H011 | C1 | C2 | H021 | 170.6° | 65.4° |
| H012 | C1 | C2 | H021 | 68.7° | 174.7° |
| H021 | C2 | N3 | H031 | 150.7° | 94.5° |
| H061 | C6 | C7 | H072 | 171.9° | 65.1° |
| H061 | C6 | C7 | H071 | 68.2° | 175.0° |
| H061 | C6 | C9 | H091 | 60.9° | 59.9° |
| H061 | C6 | C9 | H092 | 179.1° | 60.0° |
| H061 | C6 | C9 | H093 | 59.1° | 180.0° |
| H072 | C7 | S8 | H081 | 60.0° | 60.0° |
| H071 | C7 | S8 | H081 | 59.9° | 60.0° |
| H091 | C9 | H092 | H093 | 120.0° | 120.0° |
| H181 | C18 | C19 | H191 | 0.3° | 0.2° |
| H191 | C19 | C20 | H201 | 0.0° | 0.1° |
| H201 | C20 | C21 | H211 | 0.1° | 0.2° |
