HDB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.38Å | 1.55Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C01 | C07 | sing | 1.51Å | 1.51Å | |
| C02 | C03 | doub | 1.38Å | 1.42Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | C04 | sing | 1.39Å | 1.43Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | C05 | doub | 1.39Å | 1.43Å | Aromatic |
| C04 | B | sing | 1.57Å | 1.51Å | |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | N09 | sing | 1.47Å | 1.46Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| B | O13 | sing | 1.43Å | 1.43Å | |
| B | O14 | sing | 1.42Å | 1.44Å | |
| N09 | C10 | sing | 1.38Å | 1.42Å | |
| N09 | H09 | sing | 0.97Å | 1.00Å | |
| C10 | N11 | sing | 1.37Å | 1.29Å | |
| C10 | N12 | doub | 1.30Å | 1.40Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N11 | H112 | sing | 0.97Å | 1.00Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| O13 | C15 | sing | 1.45Å | 1.41Å | |
| O14 | C16 | sing | 1.44Å | 1.41Å | |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.55Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | O18 | sing | 1.43Å | 1.41Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 117.5° | 120.3° |
| C02 | C01 | C07 | 121.8° | 119.8° |
| C01 | C02 | C03 | 118.7° | 120.1° |
| C01 | C02 | H02 | 120.6° | 120.0° |
| C06 | C01 | C07 | 120.7° | 119.9° |
| C01 | C06 | C05 | 121.4° | 120.1° |
| C01 | C06 | H06 | 119.3° | 120.0° |
| C01 | C07 | N09 | 107.3° | 109.4° |
| C01 | C07 | H071 | 110.7° | 109.5° |
| C01 | C07 | H072 | 110.2° | 109.5° |
| C03 | C02 | H02 | 120.7° | 119.9° |
| C02 | C03 | C04 | 120.9° | 119.9° |
| C02 | C03 | H03 | 119.5° | 120.1° |
| C04 | C03 | H03 | 119.5° | 120.1° |
| C03 | C04 | C05 | 119.3° | 119.8° |
| C03 | C04 | B | 122.1° | 120.1° |
| C05 | C04 | B | 118.6° | 120.1° |
| C04 | C05 | C06 | 122.1° | 119.8° |
| C04 | C05 | H05 | 118.9° | 120.1° |
| C04 | B | O13 | 116.0° | 125.4° |
| C04 | B | O14 | 111.5° | 125.4° |
| C06 | C05 | H05 | 118.9° | 120.0° |
| C05 | C06 | H06 | 119.3° | 119.9° |
| N09 | C07 | H071 | 110.7° | 109.5° |
| N09 | C07 | H072 | 110.2° | 109.5° |
| C07 | N09 | C10 | 122.9° | 120.0° |
| C07 | N09 | H09 | 118.6° | 120.0° |
| H071 | C07 | H072 | 107.8° | 109.4° |
| O13 | B | O14 | 107.5° | 109.1° |
| B | O13 | C15 | 106.8° | 104.7° |
| B | O14 | C16 | 105.5° | 107.4° |
| C10 | N09 | H09 | 118.6° | 120.0° |
| N09 | C10 | N11 | 120.8° | 120.0° |
| N09 | C10 | N12 | 120.6° | 119.9° |
| N11 | C10 | N12 | 118.6° | 120.0° |
| C10 | N11 | H111 | 124.9° | 120.0° |
| C10 | N11 | H112 | 110.1° | 120.0° |
| C10 | N12 | H12 | 110.2° | 119.9° |
| H111 | N11 | H112 | 124.9° | 120.0° |
| O13 | C15 | C16 | 104.3° | 101.5° |
| O13 | C15 | C17 | 111.8° | 110.9° |
| O13 | C15 | H15 | 112.3° | 111.2° |
| O14 | C16 | C15 | 101.3° | 102.9° |
| O14 | C16 | H161 | 114.0° | 110.7° |
| O14 | C16 | H162 | 112.3° | 110.8° |
| C16 | C15 | C17 | 112.1° | 111.0° |
| C16 | C15 | H15 | 112.0° | 111.0° |
| C15 | C16 | H161 | 114.0° | 110.7° |
| C15 | C16 | H162 | 112.3° | 110.7° |
| C17 | C15 | H15 | 104.6° | 110.9° |
| C15 | C17 | O18 | 111.7° | 109.5° |
| C15 | C17 | H171 | 108.2° | 109.5° |
| C15 | C17 | H172 | 108.8° | 109.5° |
| H161 | C16 | H162 | 103.4° | 110.8° |
| O18 | C17 | H171 | 108.3° | 109.5° |
| O18 | C17 | H172 | 108.7° | 109.5° |
| C17 | O18 | H18 | 109.5° | 106.8° |
| H171 | C17 | H172 | 111.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | C07 | 179.6° | 179.7° |
| C01 | C02 | C03 | H02 | 180.0° | 179.6° |
| C01 | C02 | C03 | C04 | 0.1° | 0.5° |
| C01 | C02 | C03 | H03 | 179.9° | 179.7° |
| C02 | C01 | C06 | C05 | 0.1° | 0.2° |
| C02 | C01 | C06 | H06 | 179.9° | 179.7° |
| C02 | C01 | C07 | N09 | 128.5° | 90.3° |
| C02 | C01 | C07 | H071 | 7.7° | 149.7° |
| C02 | C01 | C07 | H072 | 111.5° | 29.7° |
| C06 | C01 | C02 | C03 | 0.2° | 0.5° |
| C06 | C01 | C02 | H02 | 179.9° | 180.0° |
| C01 | C06 | C05 | C04 | 0.0° | 0.0° |
| C01 | C06 | C05 | H06 | 180.0° | 180.0° |
| C01 | C06 | C05 | H05 | 180.0° | 180.0° |
| C06 | C01 | C07 | N09 | 51.0° | 90.0° |
| C06 | C01 | C07 | H071 | 171.9° | 30.0° |
| C06 | C01 | C07 | H072 | 69.0° | 150.0° |
| C07 | C01 | C02 | C03 | 179.4° | 179.8° |
| C07 | C01 | C02 | H02 | 0.6° | 0.2° |
| C07 | C01 | C06 | C05 | 179.5° | 180.0° |
| C07 | C01 | C06 | H06 | 0.5° | 0.0° |
| C01 | C07 | N09 | H071 | 120.9° | 120.0° |
| C01 | C07 | N09 | H072 | 120.0° | 120.1° |
| C01 | C07 | H071 | H072 | 120.6° | 120.1° |
| C01 | C07 | N09 | C10 | 165.4° | 180.0° |
| C01 | C07 | N09 | H09 | 14.5° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 179.8° |
| C02 | C03 | C04 | C05 | 0.0° | 0.2° |
| C02 | C03 | C04 | B | 179.3° | 179.9° |
| H02 | C02 | C03 | C04 | 179.9° | 180.0° |
| H02 | C02 | C03 | H03 | 0.1° | 0.2° |
| C03 | C04 | C05 | B | 179.3° | 179.9° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C03 | C04 | C05 | H05 | 179.9° | 180.0° |
| C03 | C04 | B | O13 | 3.6° | 0.4° |
| C03 | C04 | B | O14 | 127.1° | 180.0° |
| H03 | C03 | C04 | C05 | 180.0° | 180.0° |
| H03 | C03 | C04 | B | 0.7° | 0.1° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | H06 | 180.0° | 180.0° |
| C05 | C04 | B | O13 | 177.0° | 179.7° |
| C05 | C04 | B | O14 | 53.6° | 0.1° |
| B | C04 | C05 | C06 | 179.3° | 179.9° |
| B | C04 | C05 | H05 | 0.7° | 0.1° |
| C04 | B | O13 | O14 | 125.5° | 179.7° |
| C04 | B | O13 | C15 | 125.3° | 155.2° |
| C04 | B | O14 | C16 | 152.1° | 178.8° |
| H05 | C05 | C06 | H06 | 0.0° | 0.1° |
| N09 | C07 | H071 | H072 | 120.6° | 120.0° |
| C07 | N09 | C10 | H09 | 180.0° | 180.0° |
| C07 | N09 | C10 | N11 | 179.5° | 0.0° |
| C07 | N09 | C10 | N12 | 0.3° | 180.0° |
| H071 | C07 | N09 | C10 | 73.7° | 60.0° |
| H071 | C07 | N09 | H09 | 106.3° | 120.0° |
| H072 | C07 | N09 | C10 | 45.5° | 60.0° |
| H072 | C07 | N09 | H09 | 134.5° | 120.0° |
| O13 | B | O14 | C16 | 23.9° | 1.5° |
| B | O13 | C15 | C16 | 22.3° | 36.4° |
| B | O13 | C15 | C17 | 143.7° | 154.4° |
| B | O13 | C15 | H15 | 99.2° | 81.7° |
| O14 | B | O13 | C15 | 0.2° | 25.1° |
| B | O14 | C16 | C15 | 36.1° | 20.9° |
| B | O14 | C16 | H161 | 86.8° | 139.2° |
| B | O14 | C16 | H162 | 156.1° | 97.5° |
| N09 | C10 | N11 | N12 | 179.7° | 180.0° |
| N09 | C10 | N11 | H111 | 0.0° | 0.1° |
| N09 | C10 | N11 | H112 | 180.0° | 179.7° |
| N09 | C10 | N12 | H12 | 0.1° | 180.0° |
| H09 | N09 | C10 | N11 | 0.5° | 180.0° |
| H09 | N09 | C10 | N12 | 179.7° | 0.0° |
| C10 | N11 | H111 | H112 | 180.0° | 179.6° |
| N11 | C10 | N12 | H12 | 179.8° | 0.0° |
| N12 | C10 | N11 | H111 | 179.7° | 179.9° |
| N12 | C10 | N11 | H112 | 0.3° | 0.3° |
| O13 | C15 | C16 | O14 | 36.4° | 35.3° |
| O13 | C15 | C16 | C17 | 121.1° | 117.9° |
| O13 | C15 | C16 | H15 | 121.7° | 118.3° |
| O13 | C15 | C17 | H15 | 121.7° | 124.1° |
| O13 | C15 | C16 | H161 | 86.4° | 153.6° |
| O13 | C15 | C16 | H162 | 156.4° | 83.1° |
| O13 | C15 | C17 | O18 | 30.4° | 73.0° |
| O13 | C15 | C17 | H171 | 88.7° | 167.0° |
| O13 | C15 | C17 | H172 | 150.4° | 47.0° |
| O14 | C16 | C15 | H161 | 122.9° | 118.3° |
| O14 | C16 | C15 | H162 | 120.0° | 118.4° |
| O14 | C16 | C15 | C17 | 157.6° | 153.2° |
| O14 | C16 | C15 | H15 | 85.2° | 83.0° |
| O14 | C16 | H161 | H162 | 122.2° | 123.3° |
| C16 | C15 | C17 | H15 | 121.6° | 123.9° |
| C15 | C16 | H161 | H162 | 122.2° | 123.3° |
| C16 | C15 | C17 | O18 | 147.1° | 175.0° |
| C16 | C15 | C17 | H171 | 28.1° | 55.0° |
| C16 | C15 | C17 | H172 | 92.9° | 65.0° |
| C17 | C15 | C16 | H161 | 34.7° | 88.5° |
| C17 | C15 | C16 | H162 | 82.4° | 34.8° |
| C15 | C17 | O18 | H171 | 119.0° | 120.0° |
| C15 | C17 | O18 | H172 | 120.0° | 120.0° |
| C15 | C17 | H171 | H172 | 119.4° | 120.0° |
| C15 | C17 | O18 | H18 | 159.5° | 180.0° |
| H15 | C15 | C16 | H161 | 151.9° | 35.3° |
| H15 | C15 | C16 | H162 | 34.8° | 158.6° |
| H15 | C15 | C17 | O18 | 91.3° | 51.1° |
| H15 | C15 | C17 | H171 | 149.6° | 68.9° |
| H15 | C15 | C17 | H172 | 28.7° | 171.1° |
| O18 | C17 | H171 | H172 | 119.4° | 120.0° |
| H171 | C17 | O18 | H18 | 40.4° | 60.0° |
| H172 | C17 | O18 | H18 | 80.5° | 60.0° |
