412
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.38Å | 1.44Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.43Å | Aromatic |
| C01 | C07 | sing | 1.51Å | 1.52Å | |
| C02 | C03 | doub | 1.38Å | 1.45Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | C04 | sing | 1.39Å | 1.44Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | C05 | doub | 1.39Å | 1.44Å | Aromatic |
| C04 | B | sing | 1.57Å | 1.55Å | |
| C05 | C06 | sing | 1.38Å | 1.44Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | N16 | sing | 1.46Å | 1.47Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| B | O10 | sing | 1.43Å | 1.44Å | |
| B | O13 | sing | 1.42Å | 1.42Å | |
| O10 | C11 | sing | 1.45Å | 1.39Å | |
| C11 | C12 | sing | 1.55Å | 1.51Å | |
| C11 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | O13 | sing | 1.44Å | 1.41Å | |
| 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 | C17 | sing | 1.38Å | 1.42Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| C17 | N18 | doub | 1.30Å | 1.28Å | |
| C17 | N19 | sing | 1.37Å | 1.41Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 118.1° | 120.2° |
| C02 | C01 | C07 | 120.7° | 119.9° |
| C01 | C02 | C03 | 120.8° | 120.1° |
| C01 | C02 | H02 | 119.6° | 119.9° |
| C06 | C01 | C07 | 121.2° | 119.9° |
| C01 | C06 | C05 | 121.2° | 120.1° |
| C01 | C06 | H06 | 119.4° | 119.9° |
| C01 | C07 | C08 | 114.4° | 109.4° |
| C01 | C07 | H071 | 106.7° | 109.5° |
| C01 | C07 | H072 | 107.9° | 109.5° |
| C03 | C02 | H02 | 119.6° | 120.0° |
| C02 | C03 | C04 | 120.8° | 119.9° |
| C02 | C03 | H03 | 119.6° | 120.1° |
| C04 | C03 | H03 | 119.6° | 120.1° |
| C03 | C04 | C05 | 117.6° | 119.8° |
| C03 | C04 | B | 122.6° | 120.2° |
| C05 | C04 | B | 119.8° | 120.0° |
| C04 | C05 | C06 | 121.6° | 119.8° |
| C04 | C05 | H05 | 119.2° | 120.1° |
| C04 | B | O10 | 115.2° | 125.4° |
| C04 | B | O13 | 111.2° | 125.5° |
| C06 | C05 | H05 | 119.2° | 120.1° |
| C05 | C06 | H06 | 119.4° | 120.0° |
| C08 | C07 | H071 | 106.8° | 109.4° |
| C08 | C07 | H072 | 107.9° | 109.5° |
| C07 | C08 | N16 | 109.7° | 109.5° |
| C07 | C08 | H081 | 109.3° | 109.4° |
| C07 | C08 | H082 | 109.4° | 109.5° |
| H071 | C07 | H072 | 113.4° | 109.5° |
| N16 | C08 | H081 | 109.3° | 109.5° |
| N16 | C08 | H082 | 109.4° | 109.5° |
| C08 | N16 | C17 | 122.9° | 120.0° |
| C08 | N16 | H16 | 118.6° | 120.0° |
| H081 | C08 | H082 | 109.7° | 109.5° |
| O10 | B | O13 | 108.3° | 109.1° |
| B | O10 | C11 | 107.4° | 104.8° |
| B | O13 | C12 | 105.9° | 107.4° |
| O10 | C11 | C12 | 105.2° | 101.4° |
| O10 | C11 | C14 | 112.9° | 110.9° |
| O10 | C11 | H11 | 110.8° | 111.3° |
| C12 | C11 | C14 | 111.6° | 111.0° |
| C12 | C11 | H11 | 112.2° | 111.0° |
| C11 | C12 | O13 | 104.0° | 102.9° |
| C11 | C12 | H121 | 112.5° | 110.7° |
| C11 | C12 | H122 | 111.3° | 110.8° |
| C14 | C11 | H11 | 104.4° | 110.9° |
| C11 | C14 | O15 | 110.0° | 109.4° |
| C11 | C14 | H141 | 109.2° | 109.5° |
| C11 | C14 | H142 | 109.3° | 109.5° |
| O13 | C12 | H121 | 112.5° | 110.7° |
| O13 | C12 | H122 | 111.4° | 110.7° |
| H121 | C12 | H122 | 105.3° | 110.8° |
| O15 | C14 | H141 | 109.2° | 109.5° |
| O15 | C14 | H142 | 109.3° | 109.5° |
| C14 | O15 | H15 | 109.5° | 106.8° |
| H141 | C14 | H142 | 109.9° | 109.5° |
| C17 | N16 | H16 | 118.6° | 120.0° |
| N16 | C17 | N18 | 120.7° | 120.0° |
| N16 | C17 | N19 | 120.4° | 120.0° |
| N18 | C17 | N19 | 118.9° | 120.0° |
| C17 | N18 | H18 | 110.2° | 120.0° |
| C17 | N19 | H191 | 124.9° | 120.0° |
| C17 | N19 | H192 | 110.2° | 119.9° |
| H191 | N19 | H192 | 124.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | C07 | 179.3° | 179.6° |
| C01 | C02 | C03 | H02 | 180.0° | 179.5° |
| C01 | C02 | C03 | C04 | 0.3° | 0.6° |
| C01 | C02 | C03 | H03 | 179.7° | 179.7° |
| C02 | C01 | C06 | C05 | 0.1° | 0.3° |
| C02 | C01 | C06 | H06 | 179.9° | 179.7° |
| C02 | C01 | C07 | C08 | 100.1° | 90.4° |
| C02 | C01 | C07 | H071 | 17.7° | 149.7° |
| C02 | C01 | C07 | H072 | 139.8° | 29.6° |
| C06 | C01 | C02 | C03 | 0.2° | 0.6° |
| C06 | C01 | C02 | H02 | 179.8° | 180.0° |
| C01 | C06 | C05 | C04 | 0.2° | 0.0° |
| C01 | C06 | C05 | H06 | 180.0° | 180.0° |
| C01 | C06 | C05 | H05 | 179.8° | 180.0° |
| C06 | C01 | C07 | C08 | 79.1° | 90.0° |
| C06 | C01 | C07 | H071 | 163.1° | 29.9° |
| C06 | C01 | C07 | H072 | 40.9° | 150.0° |
| C07 | C01 | C02 | C03 | 179.5° | 179.8° |
| C07 | C01 | C02 | H02 | 0.6° | 0.3° |
| C07 | C01 | C06 | C05 | 179.4° | 180.0° |
| C07 | C01 | C06 | H06 | 0.6° | 0.1° |
| C01 | C07 | C08 | H071 | 117.8° | 120.0° |
| C01 | C07 | C08 | H072 | 120.0° | 120.1° |
| C01 | C07 | H071 | H072 | 118.6° | 120.1° |
| C01 | C07 | C08 | N16 | 67.1° | 180.0° |
| C01 | C07 | C08 | H081 | 52.8° | 60.0° |
| C01 | C07 | C08 | H082 | 172.9° | 59.9° |
| C02 | C03 | C04 | H03 | 180.0° | 179.7° |
| C02 | C03 | C04 | C05 | 0.3° | 0.3° |
| C02 | C03 | C04 | B | 179.4° | 179.8° |
| H02 | C02 | C03 | C04 | 179.7° | 180.0° |
| H02 | C02 | C03 | H03 | 0.3° | 0.2° |
| C03 | C04 | C05 | B | 179.7° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.0° |
| C03 | C04 | C05 | H05 | 179.7° | 180.0° |
| C03 | C04 | B | O10 | 14.4° | 0.3° |
| C03 | C04 | B | O13 | 109.4° | 180.0° |
| H03 | C03 | C04 | C05 | 179.7° | 180.0° |
| H03 | C03 | C04 | B | 0.7° | 0.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | H06 | 179.8° | 180.0° |
| C05 | C04 | B | O10 | 165.3° | 179.7° |
| C05 | C04 | B | O13 | 70.9° | 0.0° |
| B | C04 | C05 | C06 | 179.4° | 180.0° |
| B | C04 | C05 | H05 | 0.6° | 0.0° |
| C04 | B | O10 | O13 | 125.2° | 179.7° |
| C04 | B | O10 | C11 | 124.2° | 155.2° |
| C04 | B | O13 | C12 | 145.8° | 178.8° |
| H05 | C05 | C06 | H06 | 0.2° | 0.0° |
| C08 | C07 | H071 | H072 | 118.7° | 120.0° |
| C07 | C08 | N16 | H081 | 119.9° | 119.9° |
| C07 | C08 | N16 | H082 | 120.0° | 120.0° |
| C07 | C08 | H081 | H082 | 119.9° | 120.0° |
| C07 | C08 | N16 | C17 | 86.0° | 180.0° |
| C07 | C08 | N16 | H16 | 94.0° | 0.1° |
| H071 | C07 | C08 | N16 | 175.1° | 60.1° |
| H071 | C07 | C08 | H081 | 65.0° | 180.0° |
| H071 | C07 | C08 | H082 | 55.1° | 60.0° |
| H072 | C07 | C08 | N16 | 52.9° | 59.9° |
| H072 | C07 | C08 | H081 | 172.8° | 60.0° |
| H072 | C07 | C08 | H082 | 67.1° | 180.0° |
| N16 | C08 | H081 | H082 | 119.9° | 120.1° |
| C08 | N16 | C17 | H16 | 180.0° | 179.9° |
| C08 | N16 | C17 | N18 | 179.8° | 0.1° |
| C08 | N16 | C17 | N19 | 0.2° | 180.0° |
| H081 | C08 | N16 | C17 | 154.1° | 60.1° |
| H081 | C08 | N16 | H16 | 25.9° | 120.0° |
| H082 | C08 | N16 | C17 | 34.0° | 60.0° |
| H082 | C08 | N16 | H16 | 146.0° | 120.0° |
| B | O10 | C11 | C12 | 18.6° | 36.4° |
| B | O10 | C11 | C14 | 140.5° | 154.3° |
| B | O10 | C11 | H11 | 102.8° | 81.7° |
| O10 | B | O13 | C12 | 18.2° | 1.5° |
| O13 | B | O10 | C11 | 1.1° | 25.1° |
| B | O13 | C12 | C11 | 28.8° | 20.9° |
| B | O13 | C12 | H121 | 150.8° | 139.2° |
| B | O13 | C12 | H122 | 91.2° | 97.5° |
| O10 | C11 | C12 | C14 | 122.7° | 117.9° |
| O10 | C11 | C12 | H11 | 120.6° | 118.3° |
| O10 | C11 | C14 | H11 | 120.4° | 124.2° |
| O10 | C11 | C12 | O13 | 29.7° | 35.3° |
| O10 | C11 | C12 | H121 | 151.8° | 153.6° |
| O10 | C11 | C12 | H122 | 90.3° | 83.1° |
| O10 | C11 | C14 | O15 | 60.9° | 73.1° |
| O10 | C11 | C14 | H141 | 58.9° | 167.0° |
| O10 | C11 | C14 | H142 | 179.1° | 46.9° |
| C12 | C11 | C14 | H11 | 121.4° | 123.9° |
| C11 | C12 | O13 | H121 | 122.1° | 118.3° |
| C11 | C12 | O13 | H122 | 120.0° | 118.4° |
| C11 | C12 | H121 | H122 | 121.4° | 123.3° |
| C12 | C11 | C14 | O15 | 179.1° | 175.0° |
| C12 | C11 | C14 | H141 | 59.3° | 55.0° |
| C12 | C11 | C14 | H142 | 60.9° | 65.0° |
| C14 | C11 | C12 | O13 | 152.4° | 153.2° |
| C14 | C11 | C12 | H121 | 85.5° | 88.5° |
| C14 | C11 | C12 | H122 | 32.4° | 34.8° |
| C11 | C14 | O15 | H141 | 119.8° | 120.0° |
| C11 | C14 | O15 | H142 | 120.0° | 120.0° |
| C11 | C14 | H141 | H142 | 119.9° | 120.0° |
| C11 | C14 | O15 | H15 | 179.4° | 180.0° |
| H11 | C11 | C12 | O13 | 90.8° | 83.0° |
| H11 | C11 | C12 | H121 | 31.2° | 35.3° |
| H11 | C11 | C12 | H122 | 149.1° | 158.6° |
| H11 | C11 | C14 | O15 | 59.6° | 51.1° |
| H11 | C11 | C14 | H141 | 179.4° | 68.8° |
| H11 | C11 | C14 | H142 | 60.4° | 171.2° |
| O13 | C12 | H121 | H122 | 121.5° | 123.2° |
| O15 | C14 | H141 | H142 | 119.9° | 120.0° |
| H141 | C14 | O15 | H15 | 59.6° | 60.0° |
| H142 | C14 | O15 | H15 | 60.6° | 60.0° |
| N16 | C17 | N18 | N19 | 180.0° | 179.9° |
| N16 | C17 | N18 | H18 | 180.0° | 0.1° |
| N16 | C17 | N19 | H191 | 180.0° | 180.0° |
| N16 | C17 | N19 | H192 | 0.0° | 0.2° |
| H16 | N16 | C17 | N18 | 0.1° | 180.0° |
| H16 | N16 | C17 | N19 | 179.8° | 0.0° |
| N18 | C17 | N19 | H191 | 0.0° | 0.1° |
| N18 | C17 | N19 | H192 | 180.0° | 179.7° |
| N19 | C17 | N18 | H18 | 0.0° | 180.0° |
| C17 | N19 | H191 | H192 | 180.0° | 179.7° |
