XB0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.35Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | O12 | sing | 1.43Å | 1.44Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| O12 | C11 | sing | 1.36Å | 1.38Å | |
| O10 | C08 | doub | 1.22Å | 1.26Å | |
| C08 | C07 | sing | 1.42Å | 1.49Å | |
| C08 | O09 | sing | 1.35Å | 1.25Å | |
| C11 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C21 | sing | 1.46Å | 1.41Å | Aromatic |
| C07 | N06 | sing | 1.39Å | 1.34Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C05 | sing | 1.41Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.37Å | 1.38Å | Aromatic |
| N06 | C05 | sing | 1.37Å | 1.37Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C02 | C03 | sing | 1.53Å | 1.51Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| O09 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 120.1° | 120.0° |
| C18 | C19 | C20 | 118.7° | 120.0° |
| C18 | C19 | H191 | 120.6° | 120.0° |
| C19 | C18 | H181 | 120.0° | 120.0° |
| C18 | C17 | C16 | 121.0° | 119.9° |
| C18 | C17 | H171 | 119.5° | 120.0° |
| C17 | C18 | H181 | 119.9° | 119.9° |
| C19 | C20 | C15 | 123.8° | 120.0° |
| C20 | C19 | H191 | 120.7° | 120.0° |
| C19 | C20 | H201 | 118.1° | 120.0° |
| C17 | C16 | C15 | 119.4° | 120.0° |
| C16 | C17 | H171 | 119.5° | 120.0° |
| C17 | C16 | H161 | 120.3° | 120.0° |
| C20 | C15 | C16 | 116.9° | 120.0° |
| C20 | C15 | C13 | 121.1° | 120.0° |
| C15 | C20 | H201 | 118.1° | 119.9° |
| C16 | C15 | C13 | 121.9° | 120.0° |
| C15 | C16 | H161 | 120.3° | 120.0° |
| C15 | C13 | O12 | 105.9° | 109.5° |
| C15 | C13 | C14 | 113.4° | 109.5° |
| C15 | C13 | H131 | 108.5° | 109.4° |
| O12 | C13 | C14 | 111.2° | 109.5° |
| C13 | O12 | C11 | 114.6° | 117.0° |
| O12 | C13 | H131 | 109.4° | 109.5° |
| C14 | C13 | H131 | 108.4° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C13 | C14 | H143 | 109.4° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| O12 | C11 | C07 | 126.8° | 126.7° |
| O12 | C11 | C21 | 125.9° | 126.7° |
| O10 | C08 | C07 | 117.0° | 120.0° |
| O10 | C08 | O09 | 124.5° | 120.0° |
| C07 | C08 | O09 | 118.3° | 120.0° |
| C08 | C07 | C11 | 129.3° | 125.5° |
| C08 | C07 | N06 | 122.0° | 125.5° |
| C08 | O09 | H1 | 109.5° | 114.0° |
| C07 | C11 | C21 | 107.3° | 106.7° |
| C11 | C07 | N06 | 108.5° | 109.0° |
| C11 | C21 | C22 | 133.1° | 133.5° |
| C11 | C21 | C05 | 106.4° | 106.6° |
| C07 | N06 | C05 | 110.3° | 109.9° |
| C07 | N06 | H061 | 124.9° | 125.1° |
| C22 | C21 | C05 | 120.4° | 119.9° |
| C21 | C22 | C23 | 117.5° | 119.8° |
| C21 | C22 | H221 | 121.2° | 120.1° |
| C21 | C05 | N06 | 107.5° | 107.9° |
| C21 | C05 | C04 | 122.0° | 119.2° |
| C22 | C23 | C24 | 121.1° | 120.5° |
| C23 | C22 | H221 | 121.3° | 120.1° |
| C22 | C23 | H231 | 119.4° | 119.7° |
| N06 | C05 | C04 | 130.4° | 132.9° |
| C05 | N06 | H061 | 124.9° | 125.0° |
| C05 | C04 | C24 | 115.6° | 119.8° |
| C05 | C04 | C02 | 121.3° | 120.1° |
| C23 | C24 | C04 | 123.2° | 120.8° |
| C24 | C23 | H231 | 119.4° | 119.8° |
| C23 | C24 | H241 | 118.4° | 119.6° |
| C24 | C04 | C02 | 123.0° | 120.1° |
| C04 | C24 | H241 | 118.4° | 119.7° |
| C04 | C02 | C01 | 108.8° | 109.5° |
| C04 | C02 | C03 | 113.2° | 109.5° |
| C04 | C02 | H021 | 106.2° | 109.5° |
| C01 | C02 | C03 | 115.2° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C01 | C02 | H021 | 106.3° | 109.5° |
| C03 | C02 | H021 | 106.5° | 109.4° |
| C02 | C03 | H033 | 109.5° | 109.4° |
| C02 | C03 | H031 | 109.5° | 109.4° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.4° |
| H143 | C14 | H141 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H033 | C03 | H032 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C18 | C19 | C20 | H191 | 180.0° | 179.2° |
| C19 | C18 | C17 | C16 | 0.7° | 0.0° |
| C18 | C19 | C20 | C15 | 1.4° | 0.8° |
| C19 | C18 | C17 | H171 | 179.3° | 179.8° |
| C18 | C19 | C20 | H201 | 178.6° | 179.1° |
| C17 | C18 | C19 | C20 | 1.3° | 0.5° |
| C18 | C17 | C16 | H171 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 0.2° | 0.2° |
| C18 | C17 | C16 | H161 | 179.8° | 179.7° |
| C17 | C18 | C19 | H191 | 178.7° | 179.8° |
| C19 | C20 | C15 | H201 | 180.0° | 179.9° |
| C19 | C20 | C15 | C16 | 0.9° | 0.6° |
| C19 | C20 | C15 | C13 | 177.9° | 179.5° |
| C20 | C19 | C18 | H181 | 178.7° | 179.5° |
| C17 | C16 | C15 | C20 | 0.2° | 0.0° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | C13 | 177.3° | 180.0° |
| C16 | C17 | C18 | H181 | 179.3° | 180.0° |
| C20 | C15 | C16 | C13 | 177.0° | 180.0° |
| C20 | C15 | C13 | O12 | 62.8° | 35.1° |
| C20 | C15 | C13 | C14 | 59.4° | 85.0° |
| C20 | C15 | C13 | H131 | 179.8° | 155.0° |
| C20 | C15 | C16 | H161 | 179.7° | 180.0° |
| C15 | C20 | C19 | H191 | 178.6° | 180.0° |
| C16 | C15 | C13 | O12 | 114.1° | 145.0° |
| C16 | C15 | C13 | C14 | 123.7° | 94.9° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| C16 | C15 | C13 | H131 | 3.2° | 25.0° |
| C16 | C15 | C20 | H201 | 179.1° | 179.4° |
| C15 | C13 | O12 | C14 | 123.6° | 120.0° |
| C15 | C13 | O12 | H131 | 116.7° | 120.0° |
| C15 | C13 | C14 | H131 | 120.5° | 119.9° |
| C15 | C13 | O12 | C11 | 160.2° | 150.0° |
| C15 | C13 | C14 | H142 | 180.0° | 60.0° |
| C15 | C13 | C14 | H143 | 60.0° | 180.0° |
| C15 | C13 | C14 | H141 | 60.0° | 60.0° |
| C13 | C15 | C16 | H161 | 2.7° | 0.1° |
| C13 | C15 | C20 | H201 | 2.1° | 0.6° |
| O12 | C13 | C14 | H131 | 120.3° | 120.0° |
| C13 | O12 | C11 | C07 | 67.0° | 90.0° |
| C13 | O12 | C11 | C21 | 113.6° | 90.0° |
| O12 | C13 | C14 | H142 | 60.7° | 180.0° |
| O12 | C13 | C14 | H143 | 59.2° | 60.0° |
| O12 | C13 | C14 | H141 | 179.2° | 60.0° |
| C14 | C13 | O12 | C11 | 76.3° | 90.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H141 | 120.0° | 120.0° |
| C13 | C14 | H143 | H141 | 120.0° | 120.0° |
| O12 | C11 | C07 | C08 | 3.9° | 0.1° |
| O12 | C11 | C07 | C21 | 179.5° | 180.0° |
| O12 | C11 | C07 | N06 | 178.9° | 179.8° |
| O12 | C11 | C21 | C22 | 0.6° | 0.0° |
| O12 | C11 | C21 | C05 | 179.1° | 179.8° |
| C11 | O12 | C13 | H131 | 43.4° | 30.0° |
| O10 | C08 | C07 | O09 | 175.4° | 180.0° |
| O10 | C08 | C07 | C11 | 28.3° | 0.0° |
| O10 | C08 | C07 | N06 | 146.2° | 179.7° |
| O10 | C08 | O09 | H1 | 0.0° | 0.0° |
| C08 | C07 | C11 | N06 | 175.1° | 179.7° |
| C08 | C07 | C11 | C21 | 175.6° | 180.0° |
| C08 | C07 | N06 | C05 | 176.0° | 179.9° |
| C08 | C07 | N06 | H061 | 4.0° | 0.2° |
| C07 | C08 | O09 | H1 | 175.1° | 180.0° |
| O09 | C08 | C07 | C11 | 156.3° | 180.0° |
| O09 | C08 | C07 | N06 | 29.2° | 0.3° |
| C07 | C11 | C21 | C22 | 179.9° | 179.9° |
| C07 | C11 | C21 | C05 | 0.4° | 0.2° |
| C11 | C07 | N06 | C05 | 0.5° | 0.1° |
| C11 | C07 | N06 | H061 | 179.5° | 179.9° |
| C21 | C11 | C07 | N06 | 0.5° | 0.2° |
| C11 | C21 | C22 | C05 | 179.7° | 179.8° |
| C11 | C21 | C22 | C23 | 176.5° | 179.7° |
| C11 | C21 | C05 | N06 | 0.1° | 0.2° |
| C11 | C21 | C05 | C04 | 176.4° | 179.7° |
| C11 | C21 | C22 | H221 | 3.5° | 0.2° |
| C07 | N06 | C05 | C21 | 0.2° | 0.0° |
| C07 | N06 | C05 | H061 | 180.0° | 179.9° |
| C07 | N06 | C05 | C04 | 176.3° | 179.8° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C22 | C21 | C05 | N06 | 179.9° | 180.0° |
| C22 | C21 | C05 | C04 | 3.4° | 0.1° |
| C21 | C22 | C23 | C24 | 2.0° | 0.1° |
| C21 | C22 | C23 | H231 | 178.0° | 180.0° |
| C05 | C21 | C22 | C23 | 3.1° | 0.1° |
| C21 | C05 | N06 | C04 | 176.1° | 179.8° |
| C21 | C05 | C04 | C24 | 2.2° | 0.1° |
| C21 | C05 | C04 | C02 | 177.6° | 179.9° |
| C05 | C21 | C22 | H221 | 176.8° | 180.0° |
| C21 | C05 | N06 | H061 | 179.8° | 179.9° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C04 | 1.0° | 0.1° |
| C22 | C23 | C24 | H241 | 179.0° | 180.0° |
| N06 | C05 | C04 | C24 | 177.8° | 179.9° |
| N06 | C05 | C04 | C02 | 2.0° | 0.1° |
| C05 | C04 | C24 | C23 | 1.0° | 0.1° |
| C05 | C04 | C24 | C02 | 179.9° | 180.0° |
| C05 | C04 | C02 | C01 | 92.9° | 120.0° |
| C05 | C04 | C02 | C03 | 137.7° | 120.0° |
| C05 | C04 | C24 | H241 | 179.0° | 180.0° |
| C05 | C04 | C02 | H021 | 21.1° | 0.0° |
| C04 | C05 | N06 | H061 | 3.7° | 0.3° |
| C23 | C24 | C04 | H241 | 180.0° | 180.0° |
| C23 | C24 | C04 | C02 | 178.8° | 180.0° |
| C24 | C23 | C22 | H221 | 178.0° | 180.0° |
| C24 | C04 | C02 | C01 | 87.0° | 60.0° |
| C24 | C04 | C02 | C03 | 42.4° | 60.0° |
| C04 | C24 | C23 | H231 | 179.0° | 180.0° |
| C24 | C04 | C02 | H021 | 159.0° | 180.0° |
| C04 | C02 | C01 | C03 | 128.3° | 120.0° |
| C04 | C02 | C01 | H021 | 114.0° | 120.0° |
| C04 | C02 | C03 | H021 | 116.4° | 120.0° |
| C02 | C04 | C24 | H241 | 1.2° | 0.0° |
| C04 | C02 | C01 | H013 | 180.0° | 60.0° |
| C04 | C02 | C01 | H012 | 60.0° | 60.0° |
| C04 | C02 | C01 | H011 | 60.0° | 180.0° |
| C04 | C02 | C03 | H033 | 180.0° | 60.0° |
| C04 | C02 | C03 | H031 | 60.0° | 60.0° |
| C04 | C02 | C03 | H032 | 60.0° | 180.0° |
| C01 | C02 | C03 | H021 | 117.5° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H033 | 53.9° | 60.0° |
| C01 | C02 | C03 | H031 | 66.1° | 180.0° |
| C01 | C02 | C03 | H032 | 173.9° | 60.0° |
| C03 | C02 | C01 | H013 | 51.7° | 180.0° |
| C03 | C02 | C01 | H012 | 171.7° | 60.0° |
| C03 | C02 | C01 | H011 | 68.3° | 59.9° |
| C02 | C03 | H033 | H031 | 120.0° | 120.0° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| H171 | C17 | C16 | H161 | 0.2° | 0.1° |
| H171 | C17 | C18 | H181 | 0.7° | 0.2° |
| H131 | C13 | C14 | H142 | 59.5° | 60.0° |
| H131 | C13 | C14 | H143 | 179.5° | 60.0° |
| H131 | C13 | C14 | H141 | 60.5° | 180.0° |
| H142 | C14 | H143 | H141 | 120.0° | 119.9° |
| H191 | C19 | C20 | H201 | 1.4° | 0.1° |
| H191 | C19 | C18 | H181 | 1.3° | 0.3° |
| H221 | C22 | C23 | H231 | 2.0° | 0.1° |
| H231 | C23 | C24 | H241 | 1.0° | 0.0° |
| H013 | C01 | H012 | H011 | 120.0° | 120.1° |
| H013 | C01 | C02 | H021 | 66.0° | 60.1° |
| H012 | C01 | C02 | H021 | 54.0° | NaN° |
| H011 | C01 | C02 | H021 | 174.0° | 60.0° |
| H021 | C02 | C03 | H033 | 63.6° | 180.0° |
| H021 | C02 | C03 | H031 | 176.4° | 60.0° |
| H021 | C02 | C03 | H032 | 56.4° | 60.0° |
| H033 | C03 | H031 | H032 | 120.0° | 120.0° |
