368
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.39Å | 1.43Å | Aromatic |
| C01 | C06 | doub | 1.39Å | 1.43Å | Aromatic |
| C01 | B07 | sing | 1.57Å | 1.52Å | |
| C02 | C03 | doub | 1.38Å | 1.42Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | C04 | sing | 1.38Å | 1.43Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | C05 | doub | 1.38Å | 1.44Å | Aromatic |
| C04 | C12 | sing | 1.51Å | 1.53Å | |
| C05 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| B07 | O08 | sing | 1.42Å | 1.44Å | |
| B07 | O11 | sing | 1.43Å | 1.44Å | |
| O08 | C09 | sing | 1.44Å | 1.42Å | |
| C09 | C10 | sing | 1.55Å | 1.53Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C10 | O11 | sing | 1.45Å | 1.41Å | |
| C10 | C27 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | O18 | sing | 1.45Å | 1.47Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | NP4 | sing | 1.47Å | 1.47Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| NP4 | C15 | sing | 1.38Å | 1.34Å | |
| NP4 | HP4 | sing | 0.97Å | 1.00Å | |
| C15 | NP6 | sing | 1.37Å | 1.34Å | |
| C15 | NP7 | doub | 1.30Å | 1.34Å | |
| NP6 | HP61 | sing | 0.97Å | 1.00Å | |
| NP6 | HP62 | sing | 0.97Å | 1.00Å | |
| NP7 | HP7 | sing | 0.97Å | 1.00Å | |
| O18 | C19 | sing | 1.35Å | 1.37Å | |
| C19 | O20 | doub | 1.21Å | 1.22Å | |
| C19 | C21 | sing | 1.48Å | 1.50Å | |
| C21 | C22 | doub | 1.40Å | 1.45Å | Aromatic |
| C21 | C26 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.43Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | NP5 | sing | 1.32Å | 1.37Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| NP5 | C26 | doub | 1.32Å | 1.37Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | O28 | sing | 1.43Å | 1.41Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 118.3° | 119.7° |
| C02 | C01 | B07 | 119.6° | 120.1° |
| C01 | C02 | C03 | 121.0° | 119.9° |
| C01 | C02 | H02 | 119.5° | 120.0° |
| C06 | C01 | B07 | 122.1° | 120.1° |
| C01 | C06 | C05 | 120.7° | 119.9° |
| C01 | C06 | H06 | 119.6° | 120.1° |
| C01 | B07 | O08 | 110.8° | 125.4° |
| C01 | B07 | O11 | 113.4° | 125.5° |
| C03 | C02 | H02 | 119.5° | 120.1° |
| C02 | C03 | C04 | 121.0° | 120.1° |
| C02 | C03 | H03 | 119.5° | 119.9° |
| C04 | C03 | H03 | 119.5° | 119.9° |
| C03 | C04 | C05 | 118.2° | 120.2° |
| C03 | C04 | C12 | 118.4° | 119.9° |
| C05 | C04 | C12 | 123.4° | 119.9° |
| C04 | C05 | C06 | 120.8° | 120.1° |
| C04 | C05 | H05 | 119.6° | 119.9° |
| C04 | C12 | C13 | 115.6° | 109.5° |
| C04 | C12 | O18 | 110.2° | 109.4° |
| C04 | C12 | H12 | 105.2° | 109.5° |
| C06 | C05 | H05 | 119.6° | 119.9° |
| C05 | C06 | H06 | 119.7° | 120.1° |
| O08 | B07 | O11 | 106.1° | 109.1° |
| B07 | O08 | C09 | 108.4° | 107.4° |
| B07 | O11 | C10 | 108.4° | 104.8° |
| O08 | C09 | C10 | 103.0° | 102.9° |
| O08 | C09 | H091 | 113.1° | 110.8° |
| O08 | C09 | H092 | 111.7° | 110.8° |
| C10 | C09 | H091 | 113.1° | 110.7° |
| C10 | C09 | H092 | 111.7° | 110.7° |
| C09 | C10 | O11 | 102.2° | 101.4° |
| C09 | C10 | C27 | 110.8° | 111.0° |
| C09 | C10 | H10 | 114.1° | 111.0° |
| H091 | C09 | H092 | 104.6° | 110.8° |
| O11 | C10 | C27 | 111.7° | 110.9° |
| O11 | C10 | H10 | 113.2° | 111.2° |
| C27 | C10 | H10 | 105.0° | 110.9° |
| C10 | C27 | O28 | 110.0° | 109.5° |
| C10 | C27 | H271 | 109.2° | 109.5° |
| C10 | C27 | H272 | 109.3° | 109.5° |
| C13 | C12 | O18 | 111.2° | 109.4° |
| C13 | C12 | H12 | 104.1° | 109.5° |
| C12 | C13 | NP4 | 108.4° | 109.5° |
| C12 | C13 | H131 | 110.1° | 109.4° |
| C12 | C13 | H132 | 109.8° | 109.5° |
| O18 | C12 | H12 | 110.2° | 109.5° |
| C12 | O18 | C19 | 120.7° | 120.0° |
| NP4 | C13 | H131 | 110.1° | 109.5° |
| NP4 | C13 | H132 | 109.9° | 109.5° |
| C13 | NP4 | C15 | 127.2° | 120.0° |
| C13 | NP4 | HP4 | 116.4° | 120.0° |
| H131 | C13 | H132 | 108.6° | 109.4° |
| C15 | NP4 | HP4 | 116.4° | 120.0° |
| NP4 | C15 | NP6 | 120.4° | 120.0° |
| NP4 | C15 | NP7 | 119.4° | 120.0° |
| NP6 | C15 | NP7 | 120.1° | 120.1° |
| C15 | NP6 | HP61 | 124.7° | 120.0° |
| C15 | NP6 | HP62 | 110.6° | 120.0° |
| C15 | NP7 | HP7 | 110.6° | 120.0° |
| HP61 | NP6 | HP62 | 124.7° | 120.0° |
| O18 | C19 | O20 | 124.5° | 120.0° |
| O18 | C19 | C21 | 111.1° | 120.0° |
| O20 | C19 | C21 | 124.5° | 120.0° |
| C19 | C21 | C22 | 123.3° | 120.6° |
| C19 | C21 | C26 | 120.3° | 120.6° |
| C22 | C21 | C26 | 116.4° | 118.9° |
| C21 | C22 | C23 | 120.1° | 118.3° |
| C21 | C22 | H22 | 119.9° | 120.9° |
| C21 | C26 | NP5 | 123.5° | 120.6° |
| C21 | C26 | H26 | 118.2° | 119.7° |
| C23 | C22 | H22 | 120.0° | 120.9° |
| C22 | C23 | C24 | 118.1° | 119.4° |
| C22 | C23 | H23 | 120.9° | 120.4° |
| C24 | C23 | H23 | 120.9° | 120.3° |
| C23 | C24 | NP5 | 122.5° | 121.0° |
| C23 | C24 | H24 | 118.7° | 119.5° |
| NP5 | C24 | H24 | 118.8° | 119.5° |
| C24 | NP5 | C26 | 119.4° | 121.9° |
| NP5 | C26 | H26 | 118.3° | 119.7° |
| O28 | C27 | H271 | 109.1° | 109.5° |
| O28 | C27 | H272 | 109.3° | 109.5° |
| C27 | O28 | H28 | 109.5° | 106.8° |
| H271 | C27 | H272 | 109.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | B07 | 179.8° | 180.0° |
| C01 | C02 | C03 | H02 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 0.0° | 0.5° |
| C01 | C02 | C03 | H03 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.3° | 0.0° |
| C02 | C01 | C06 | H06 | 179.7° | 180.0° |
| C02 | C01 | B07 | O08 | 65.3° | 180.0° |
| C02 | C01 | B07 | O11 | 175.5° | 0.3° |
| C06 | C01 | C02 | C03 | 0.3° | 0.3° |
| C06 | C01 | C02 | H02 | 179.7° | 180.0° |
| C01 | C06 | C05 | C04 | 0.0° | 0.0° |
| C01 | C06 | C05 | H06 | 180.0° | 179.9° |
| C01 | C06 | C05 | H05 | 180.0° | 180.0° |
| C06 | C01 | B07 | O08 | 114.9° | 0.0° |
| C06 | C01 | B07 | O11 | 4.3° | 179.7° |
| B07 | C01 | C02 | C03 | 179.8° | 179.7° |
| B07 | C01 | C02 | H02 | 0.2° | 0.0° |
| B07 | C01 | C06 | C05 | 179.9° | 180.0° |
| B07 | C01 | C06 | H06 | 0.1° | 0.0° |
| C01 | B07 | O08 | O11 | 123.5° | 179.8° |
| C01 | B07 | O08 | C09 | 133.2° | 178.7° |
| C01 | B07 | O11 | C10 | 108.1° | 155.1° |
| C02 | C03 | C04 | H03 | 180.0° | 179.4° |
| C02 | C03 | C04 | C05 | 0.3° | 0.6° |
| C02 | C03 | C04 | C12 | 179.4° | 179.7° |
| H02 | C02 | C03 | C04 | 180.0° | 179.7° |
| H02 | C02 | C03 | H03 | 0.0° | 0.3° |
| C03 | C04 | C05 | C12 | 179.7° | 179.7° |
| C03 | C04 | C05 | C06 | 0.3° | 0.3° |
| C03 | C04 | C05 | H05 | 179.7° | 179.7° |
| C03 | C04 | C12 | C13 | 73.5° | 84.7° |
| C03 | C04 | C12 | O18 | 159.4° | 35.3° |
| C03 | C04 | C12 | H12 | 40.7° | 155.3° |
| H03 | C03 | C04 | C05 | 179.7° | 180.0° |
| H03 | C03 | C04 | C12 | 0.6° | 0.3° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | H06 | 179.9° | 180.0° |
| C05 | C04 | C12 | C13 | 106.8° | 95.0° |
| C05 | C04 | C12 | O18 | 20.3° | 145.0° |
| C05 | C04 | C12 | H12 | 139.0° | 25.0° |
| C12 | C04 | C05 | C06 | 179.3° | 180.0° |
| C12 | C04 | C05 | H05 | 0.7° | 0.0° |
| C04 | C12 | C13 | O18 | 126.6° | 119.9° |
| C04 | C12 | C13 | H12 | 114.8° | 120.0° |
| C04 | C12 | O18 | H12 | 115.6° | 120.0° |
| C04 | C12 | C13 | NP4 | 84.6° | 180.0° |
| C04 | C12 | C13 | H131 | 35.9° | 60.0° |
| C04 | C12 | C13 | H132 | 155.4° | 59.9° |
| C04 | C12 | O18 | C19 | 80.1° | 150.0° |
| H05 | C05 | C06 | H06 | 0.1° | 0.0° |
| B07 | O08 | C09 | C10 | 27.1° | 20.9° |
| B07 | O08 | C09 | H091 | 95.2° | 139.2° |
| B07 | O08 | C09 | H092 | 147.1° | 97.5° |
| O08 | B07 | O11 | C10 | 13.8° | 25.1° |
| O11 | B07 | O08 | C09 | 9.7° | 1.5° |
| B07 | O11 | C10 | C09 | 29.5° | 36.4° |
| B07 | O11 | C10 | C27 | 148.0° | 154.4° |
| B07 | O11 | C10 | H10 | 93.7° | 81.7° |
| O08 | C09 | C10 | H091 | 122.4° | 118.4° |
| O08 | C09 | C10 | H092 | 120.0° | 118.4° |
| O08 | C09 | H091 | H092 | 121.8° | 123.3° |
| O08 | C09 | C10 | O11 | 34.5° | 35.3° |
| O08 | C09 | C10 | C27 | 153.6° | 153.1° |
| O08 | C09 | C10 | H10 | 88.1° | 83.0° |
| C10 | C09 | H091 | H092 | 121.7° | 123.2° |
| C09 | C10 | O11 | C27 | 118.5° | 118.0° |
| C09 | C10 | O11 | H10 | 123.2° | 118.1° |
| C09 | C10 | C27 | H10 | 123.7° | 123.9° |
| C09 | C10 | C27 | O28 | 158.8° | 175.0° |
| C09 | C10 | C27 | H271 | 39.1° | 55.0° |
| C09 | C10 | C27 | H272 | 81.2° | 65.0° |
| H091 | C09 | C10 | O11 | 87.8° | 153.7° |
| H091 | C09 | C10 | C27 | 31.3° | 88.5° |
| H091 | C09 | C10 | H10 | 149.5° | 35.4° |
| H092 | C09 | C10 | O11 | 154.5° | 83.1° |
| H092 | C09 | C10 | C27 | 86.3° | 34.8° |
| H092 | C09 | C10 | H10 | 31.9° | 158.6° |
| O11 | C10 | C27 | H10 | 123.1° | 124.1° |
| O11 | C10 | C27 | O28 | 45.6° | 73.0° |
| O11 | C10 | C27 | H271 | 74.2° | 167.0° |
| O11 | C10 | C27 | H272 | 165.6° | 47.0° |
| C10 | C27 | O28 | H271 | 119.8° | 120.0° |
| C10 | C27 | O28 | H272 | 120.0° | 120.0° |
| C10 | C27 | H271 | H272 | 119.8° | 120.0° |
| C10 | C27 | O28 | H28 | 160.0° | 180.0° |
| H10 | C10 | C27 | O28 | 77.5° | 51.1° |
| H10 | C10 | C27 | H271 | 162.7° | 68.9° |
| H10 | C10 | C27 | H272 | 42.5° | 171.1° |
| C13 | C12 | O18 | H12 | 114.8° | 120.0° |
| C12 | C13 | NP4 | H131 | 120.5° | 120.0° |
| C12 | C13 | NP4 | H132 | 120.0° | 120.1° |
| C12 | C13 | H131 | H132 | 120.3° | 120.0° |
| C12 | C13 | NP4 | C15 | 147.9° | 180.0° |
| C12 | C13 | NP4 | HP4 | 32.1° | 0.1° |
| C13 | C12 | O18 | C19 | 150.3° | 90.0° |
| O18 | C12 | C13 | NP4 | 148.8° | 60.1° |
| O18 | C12 | C13 | H131 | 90.8° | 179.9° |
| O18 | C12 | C13 | H132 | 28.8° | 60.0° |
| C12 | O18 | C19 | O20 | 0.3° | 0.0° |
| C12 | O18 | C19 | C21 | 179.9° | 180.0° |
| H12 | C12 | C13 | NP4 | 30.2° | 60.0° |
| H12 | C12 | C13 | H131 | 150.7° | 60.0° |
| H12 | C12 | C13 | H132 | 89.8° | 180.0° |
| H12 | C12 | O18 | C19 | 35.5° | 30.0° |
| NP4 | C13 | H131 | H132 | 120.3° | 120.0° |
| C13 | NP4 | C15 | HP4 | 180.0° | 179.9° |
| C13 | NP4 | C15 | NP6 | 139.2° | 180.0° |
| C13 | NP4 | C15 | NP7 | 41.1° | 0.0° |
| H131 | C13 | NP4 | C15 | 91.6° | 60.0° |
| H131 | C13 | NP4 | HP4 | 88.3° | 120.0° |
| H132 | C13 | NP4 | C15 | 27.9° | 59.9° |
| H132 | C13 | NP4 | HP4 | 152.1° | 120.0° |
| NP4 | C15 | NP6 | NP7 | 179.7° | 180.0° |
| NP4 | C15 | NP6 | HP61 | 0.0° | 180.0° |
| NP4 | C15 | NP6 | HP62 | 180.0° | 0.3° |
| NP4 | C15 | NP7 | HP7 | 0.2° | 0.0° |
| HP4 | NP4 | C15 | NP6 | 40.8° | 0.0° |
| HP4 | NP4 | C15 | NP7 | 138.9° | 180.0° |
| C15 | NP6 | HP61 | HP62 | 180.0° | 179.7° |
| NP6 | C15 | NP7 | HP7 | 179.8° | 180.0° |
| NP7 | C15 | NP6 | HP61 | 179.7° | 0.0° |
| NP7 | C15 | NP6 | HP62 | 0.3° | 179.7° |
| O18 | C19 | O20 | C21 | 179.8° | 180.0° |
| O18 | C19 | C21 | C22 | 5.2° | 180.0° |
| O18 | C19 | C21 | C26 | 174.8° | 0.2° |
| O20 | C19 | C21 | C22 | 174.6° | 0.0° |
| O20 | C19 | C21 | C26 | 5.3° | 179.8° |
| C19 | C21 | C22 | C26 | 180.0° | 179.8° |
| C19 | C21 | C22 | C23 | 179.9° | 180.0° |
| C19 | C21 | C22 | H22 | 0.1° | 0.0° |
| C19 | C21 | C26 | NP5 | 179.9° | 179.7° |
| C19 | C21 | C26 | H26 | 0.0° | 0.2° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| C22 | C21 | C26 | NP5 | 0.1° | 0.5° |
| C22 | C21 | C26 | H26 | 179.9° | 180.0° |
| C26 | C21 | C22 | C23 | 0.1° | 0.2° |
| C26 | C21 | C22 | H22 | 179.9° | 179.8° |
| C21 | C26 | NP5 | C24 | 0.0° | 0.6° |
| C21 | C26 | NP5 | H26 | 180.0° | 179.5° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | NP5 | 0.1° | 0.0° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| H22 | C22 | C23 | C24 | 179.9° | 180.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| C23 | C24 | NP5 | H24 | 180.0° | 180.0° |
| C23 | C24 | NP5 | C26 | 0.1° | 0.3° |
| H23 | C23 | C24 | NP5 | 180.0° | 180.0° |
| H23 | C23 | C24 | H24 | 0.1° | 0.1° |
| C24 | NP5 | C26 | H26 | 180.0° | 180.0° |
| H24 | C24 | NP5 | C26 | 179.9° | 179.7° |
| O28 | C27 | H271 | H272 | 119.9° | 120.0° |
| H271 | C27 | O28 | H28 | 40.2° | 60.0° |
| H272 | C27 | O28 | H28 | 80.0° | 60.0° |
