427
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.39Å | 1.44Å | Aromatic |
| C01 | C06 | doub | 1.39Å | 1.43Å | Aromatic |
| C01 | N07 | sing | 1.39Å | 1.41Å | |
| C02 | C03 | doub | 1.38Å | 1.43Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | C04 | sing | 1.40Å | 1.43Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | C05 | doub | 1.40Å | 1.43Å | Aromatic |
| C04 | B | sing | 1.57Å | 1.53Å | |
| C05 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| N07 | C08 | sing | 1.38Å | 1.43Å | |
| N07 | H07 | sing | 0.97Å | 1.00Å | |
| C08 | N16 | doub | 1.30Å | 1.30Å | |
| C08 | N17 | sing | 1.37Å | 1.41Å | |
| B | O10 | sing | 1.43Å | 1.43Å | |
| B | O13 | sing | 1.42Å | 1.44Å | |
| O10 | C11 | sing | 1.45Å | 1.41Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| C11 | C14 | sing | 1.53Å | 1.55Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | O13 | sing | 1.44Å | 1.42Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | O15 | sing | 1.43Å | 1.41Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N17 | H172 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 118.0° | 120.1° |
| C02 | C01 | N07 | 120.1° | 120.0° |
| C01 | C02 | C03 | 121.2° | 120.0° |
| C01 | C02 | H02 | 119.4° | 119.9° |
| C06 | C01 | N07 | 121.9° | 119.9° |
| C01 | C06 | C05 | 120.7° | 120.0° |
| C01 | C06 | H06 | 119.7° | 120.0° |
| C01 | N07 | C08 | 124.8° | 120.0° |
| C01 | N07 | H07 | 117.6° | 120.0° |
| C03 | C02 | H02 | 119.4° | 120.0° |
| C02 | C03 | C04 | 120.4° | 120.0° |
| C02 | C03 | H03 | 119.8° | 120.0° |
| C04 | C03 | H03 | 119.8° | 120.0° |
| C03 | C04 | C05 | 118.5° | 119.9° |
| C03 | C04 | B | 121.4° | 120.0° |
| C05 | C04 | B | 120.2° | 120.0° |
| C04 | C05 | C06 | 121.2° | 119.9° |
| C04 | C05 | H05 | 119.4° | 120.1° |
| C04 | B | O10 | 111.7° | 125.5° |
| C04 | B | O13 | 112.7° | 125.4° |
| C06 | C05 | H05 | 119.4° | 120.0° |
| C05 | C06 | H06 | 119.6° | 119.9° |
| C08 | N07 | H07 | 117.6° | 120.0° |
| N07 | C08 | N16 | 125.5° | 120.0° |
| N07 | C08 | N17 | 116.5° | 120.0° |
| N16 | C08 | N17 | 118.0° | 120.0° |
| C08 | N16 | H16 | 110.9° | 120.0° |
| C08 | N17 | H171 | 124.6° | 120.0° |
| C08 | N17 | H172 | 110.9° | 120.0° |
| O10 | B | O13 | 106.3° | 109.1° |
| B | O10 | C11 | 108.9° | 104.7° |
| B | O13 | C12 | 105.5° | 107.4° |
| O10 | C11 | C12 | 104.9° | 101.5° |
| O10 | C11 | C14 | 109.1° | 111.0° |
| O10 | C11 | H11 | 114.3° | 111.2° |
| C12 | C11 | C14 | 113.9° | 111.0° |
| C12 | C11 | H11 | 109.6° | 111.0° |
| C11 | C12 | O13 | 103.0° | 103.0° |
| C11 | C12 | H121 | 113.1° | 110.7° |
| C11 | C12 | H122 | 111.7° | 110.7° |
| C14 | C11 | H11 | 105.4° | 110.9° |
| C11 | C14 | O15 | 112.6° | 109.5° |
| C11 | C14 | H141 | 107.7° | 109.5° |
| C11 | C14 | H142 | 108.4° | 109.4° |
| O13 | C12 | H121 | 113.1° | 110.7° |
| O13 | C12 | H122 | 111.7° | 110.7° |
| H121 | C12 | H122 | 104.6° | 110.8° |
| O15 | C14 | H141 | 107.7° | 109.5° |
| O15 | C14 | H142 | 108.4° | 109.5° |
| C14 | O15 | H15 | 109.5° | 106.8° |
| H141 | C14 | H142 | 112.0° | 109.4° |
| H171 | N17 | H172 | 124.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | N07 | 179.7° | 179.7° |
| C01 | C02 | C03 | H02 | 180.0° | 179.4° |
| C01 | C02 | C03 | C04 | 0.1° | 0.5° |
| C01 | C02 | C03 | H03 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 0.1° | 0.3° |
| C02 | C01 | C06 | H06 | 179.9° | 179.8° |
| C02 | C01 | N07 | C08 | 23.0° | 41.0° |
| C02 | C01 | N07 | H07 | 157.1° | 138.9° |
| C06 | C01 | C02 | C03 | 0.1° | 0.5° |
| C06 | C01 | C02 | H02 | 179.9° | 180.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.0° |
| C01 | C06 | C05 | H06 | 180.0° | 179.9° |
| C01 | C06 | C05 | H05 | 179.9° | 180.0° |
| C06 | C01 | N07 | C08 | 157.3° | 139.2° |
| C06 | C01 | N07 | H07 | 22.6° | 40.8° |
| N07 | C01 | C02 | C03 | 179.6° | 179.7° |
| N07 | C01 | C02 | H02 | 0.4° | 0.3° |
| N07 | C01 | C06 | C05 | 179.6° | 180.0° |
| N07 | C01 | C06 | H06 | 0.4° | 0.1° |
| C01 | N07 | C08 | H07 | 180.0° | 180.0° |
| C01 | N07 | C08 | N16 | 23.7° | 174.2° |
| C01 | N07 | C08 | N17 | 156.8° | 5.8° |
| C02 | C03 | C04 | H03 | 180.0° | 179.8° |
| C02 | C03 | C04 | C05 | 0.2° | 0.3° |
| C02 | C03 | C04 | B | 179.9° | 179.8° |
| H02 | C02 | C03 | C04 | 179.9° | 180.0° |
| H02 | C02 | C03 | H03 | 0.1° | 0.3° |
| C03 | C04 | C05 | B | 179.8° | 180.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.0° |
| C03 | C04 | C05 | H05 | 179.8° | 180.0° |
| C03 | C04 | B | O10 | 57.7° | 0.3° |
| C03 | C04 | B | O13 | 61.9° | 180.0° |
| H03 | C03 | C04 | C05 | 179.8° | 180.0° |
| H03 | C03 | C04 | B | 0.1° | 0.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | H06 | 179.9° | 179.9° |
| C05 | C04 | B | O10 | 122.1° | 179.7° |
| C05 | C04 | B | O13 | 118.3° | 0.1° |
| B | C04 | C05 | C06 | 179.9° | 180.0° |
| B | C04 | C05 | H05 | 0.1° | 0.0° |
| C04 | B | O10 | O13 | 123.3° | 179.7° |
| C04 | B | O10 | C11 | 135.5° | 155.2° |
| C04 | B | O13 | C12 | 152.3° | 178.8° |
| H05 | C05 | C06 | H06 | 0.1° | 0.1° |
| N07 | C08 | N16 | N17 | 179.6° | 180.0° |
| N07 | C08 | N16 | H16 | 180.0° | 5.5° |
| N07 | C08 | N17 | H171 | 179.8° | 180.0° |
| N07 | C08 | N17 | H172 | 0.2° | 0.3° |
| H07 | N07 | C08 | N16 | 156.3° | 5.8° |
| H07 | N07 | C08 | N17 | 23.3° | 174.3° |
| N16 | C08 | N17 | H171 | 0.2° | 0.0° |
| N16 | C08 | N17 | H172 | 179.8° | 179.7° |
| N17 | C08 | N16 | H16 | 0.4° | 174.5° |
| C08 | N17 | H171 | H172 | 180.0° | 179.7° |
| B | O10 | C11 | C12 | 8.7° | 36.4° |
| B | O10 | C11 | C14 | 131.1° | 154.4° |
| B | O10 | C11 | H11 | 111.3° | 81.7° |
| O10 | B | O13 | C12 | 29.6° | 1.5° |
| O13 | B | O10 | C11 | 12.2° | 25.0° |
| B | O13 | C12 | C11 | 34.0° | 20.9° |
| B | O13 | C12 | H121 | 156.3° | 139.3° |
| B | O13 | C12 | H122 | 86.0° | 97.5° |
| O10 | C11 | C12 | C14 | 119.2° | 118.0° |
| O10 | C11 | C12 | H11 | 123.1° | 118.2° |
| O10 | C11 | C14 | H11 | 123.1° | 124.1° |
| O10 | C11 | C12 | O13 | 26.4° | 35.2° |
| O10 | C11 | C12 | H121 | 148.8° | 153.6° |
| O10 | C11 | C12 | H122 | 93.6° | 83.1° |
| O10 | C11 | C14 | O15 | 154.1° | 73.0° |
| O10 | C11 | C14 | H141 | 87.3° | 167.0° |
| O10 | C11 | C14 | H142 | 34.1° | 47.0° |
| C12 | C11 | C14 | H11 | 120.1° | 123.9° |
| C11 | C12 | O13 | H121 | 122.4° | 118.4° |
| C11 | C12 | O13 | H122 | 120.0° | 118.4° |
| C11 | C12 | H121 | H122 | 121.7° | 123.3° |
| C12 | C11 | C14 | O15 | 37.3° | 175.0° |
| C12 | C11 | C14 | H141 | 156.0° | 54.9° |
| C12 | C11 | C14 | H142 | 82.6° | 65.0° |
| C14 | C11 | C12 | O13 | 145.6° | 153.2° |
| C14 | C11 | C12 | H121 | 92.0° | 88.4° |
| C14 | C11 | C12 | H122 | 25.6° | 34.8° |
| C11 | C14 | O15 | H141 | 118.7° | 120.1° |
| C11 | C14 | O15 | H142 | 120.0° | 120.0° |
| C11 | C14 | H141 | H142 | 119.2° | 120.0° |
| C11 | C14 | O15 | H15 | 167.9° | 180.0° |
| H11 | C11 | C12 | O13 | 96.7° | 83.0° |
| H11 | C11 | C12 | H121 | 25.7° | 35.4° |
| H11 | C11 | C12 | H122 | 143.3° | 158.7° |
| H11 | C11 | C14 | O15 | 82.8° | 51.1° |
| H11 | C11 | C14 | H141 | 35.9° | 69.0° |
| H11 | C11 | C14 | H142 | 157.3° | 171.1° |
| O13 | C12 | H121 | H122 | 121.7° | 123.2° |
| O15 | C14 | H141 | H142 | 119.1° | 120.0° |
| H141 | C14 | O15 | H15 | 73.4° | 60.0° |
| H142 | C14 | O15 | H15 | 48.0° | 60.0° |
