XB4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | N05 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| F08 | C07 | sing | 1.35Å | 1.36Å | |
| N05 | C04 | sing | 1.32Å | 1.30Å | Aromatic |
| C07 | C09 | doub | 1.39Å | 1.36Å | Aromatic |
| C02 | O03 | sing | 1.43Å | 1.43Å | |
| C02 | C01 | sing | 1.53Å | 1.50Å | |
| C04 | O03 | sing | 1.36Å | 1.38Å | |
| C04 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.46Å | |
| O15 | C13 | doub | 1.22Å | 1.27Å | |
| C13 | O14 | sing | 1.35Å | 1.26Å | |
| C13 | C12 | sing | 1.46Å | 1.49Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C25 | sing | 1.47Å | 1.43Å | Aromatic |
| C12 | N16 | sing | 1.38Å | 1.34Å | Aromatic |
| C25 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C25 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.37Å | 1.40Å | Aromatic |
| N16 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.43Å | Aromatic |
| C18 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N05 | C06 | C07 | 119.9° | 121.2° |
| C06 | N05 | C04 | 118.1° | 121.8° |
| N05 | C06 | H061 | 120.1° | 119.4° |
| C06 | C07 | F08 | 118.4° | 120.3° |
| C06 | C07 | C09 | 121.3° | 119.4° |
| C07 | C06 | H061 | 120.0° | 119.5° |
| F08 | C07 | C09 | 120.0° | 120.3° |
| N05 | C04 | O03 | 117.9° | 119.8° |
| N05 | C04 | C10 | 125.8° | 120.5° |
| C07 | C09 | C10 | 118.4° | 118.3° |
| C07 | C09 | H091 | 120.8° | 120.8° |
| O03 | C02 | C01 | 106.2° | 109.5° |
| C02 | O03 | C04 | 119.6° | 117.0° |
| O03 | C02 | H021 | 110.3° | 109.5° |
| O03 | C02 | H022 | 110.3° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C01 | C02 | H021 | 110.3° | 109.5° |
| C01 | C02 | H022 | 110.3° | 109.5° |
| O03 | C04 | C10 | 116.2° | 119.7° |
| C04 | C10 | C09 | 116.2° | 118.9° |
| C04 | C10 | C11 | 125.0° | 120.6° |
| C09 | C10 | C11 | 118.7° | 120.6° |
| C10 | C09 | H091 | 120.8° | 120.8° |
| C10 | C11 | C12 | 128.0° | 126.8° |
| C10 | C11 | C25 | 128.1° | 126.7° |
| O15 | C13 | O14 | 123.4° | 120.0° |
| O15 | C13 | C12 | 116.5° | 120.0° |
| O14 | C13 | C12 | 119.9° | 120.0° |
| C13 | O14 | H1 | 109.5° | 114.0° |
| C13 | C12 | C11 | 128.1° | 125.6° |
| C13 | C12 | N16 | 120.2° | 125.5° |
| C12 | C11 | C25 | 103.9° | 106.5° |
| C11 | C12 | N16 | 111.6° | 108.9° |
| C11 | C25 | C24 | 132.1° | 133.6° |
| C11 | C25 | C17 | 108.5° | 106.4° |
| C12 | N16 | C17 | 108.3° | 110.1° |
| C12 | N16 | H161 | 125.9° | 124.9° |
| C24 | C25 | C17 | 119.4° | 120.0° |
| C25 | C24 | C23 | 117.7° | 119.8° |
| C25 | C24 | H241 | 121.2° | 120.1° |
| C25 | C17 | N16 | 107.7° | 108.1° |
| C25 | C17 | C18 | 124.2° | 119.2° |
| C24 | C23 | C22 | 121.3° | 120.5° |
| C24 | C23 | H231 | 119.4° | 119.7° |
| C23 | C24 | H241 | 121.2° | 120.1° |
| N16 | C17 | C18 | 128.0° | 132.7° |
| C17 | N16 | H161 | 125.8° | 125.0° |
| C17 | C18 | C22 | 116.0° | 119.8° |
| C17 | C18 | C19 | 123.6° | 120.1° |
| C23 | C22 | C18 | 121.3° | 120.7° |
| C23 | C22 | H221 | 119.3° | 119.6° |
| C22 | C23 | H231 | 119.4° | 119.8° |
| C22 | C18 | C19 | 120.4° | 120.1° |
| C18 | C22 | H221 | 119.3° | 119.6° |
| C18 | C19 | C21 | 110.9° | 109.5° |
| C18 | C19 | C20 | 113.2° | 109.5° |
| C18 | C19 | H191 | 106.2° | 109.5° |
| C21 | C19 | C20 | 113.6° | 109.5° |
| C21 | C19 | H191 | 105.9° | 109.5° |
| C19 | C21 | H213 | 109.5° | 109.5° |
| C19 | C21 | H211 | 109.5° | 109.5° |
| C19 | C21 | H212 | 109.5° | 109.5° |
| C20 | C19 | H191 | 106.4° | 109.5° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H201 | 109.4° | 109.5° |
| C19 | C20 | H203 | 109.4° | 109.4° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.4° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.4° |
| H213 | C21 | H211 | 109.4° | 109.5° |
| H213 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C06 | C07 | H061 | 180.0° | 179.6° |
| N05 | C06 | C07 | F08 | 178.8° | 180.0° |
| N05 | C06 | C07 | C09 | 5.0° | 0.3° |
| C06 | N05 | C04 | O03 | 176.1° | 179.9° |
| C06 | N05 | C04 | C10 | 0.3° | 0.0° |
| C06 | C07 | F08 | C09 | 173.9° | 179.7° |
| C07 | C06 | N05 | C04 | 3.3° | 0.3° |
| C06 | C07 | C09 | C10 | 3.6° | 0.0° |
| C06 | C07 | C09 | H091 | 176.4° | 180.0° |
| F08 | C07 | C09 | C10 | 177.3° | 179.7° |
| F08 | C07 | C06 | H061 | 1.2° | 0.4° |
| F08 | C07 | C09 | H091 | 2.7° | 0.3° |
| N05 | C04 | O03 | C02 | 5.8° | 0.1° |
| N05 | C04 | O03 | C10 | 176.7° | 179.9° |
| N05 | C04 | C10 | C09 | 1.0° | 0.3° |
| N05 | C04 | C10 | C11 | 178.6° | 180.0° |
| C04 | N05 | C06 | H061 | 176.7° | 179.9° |
| C07 | C09 | C10 | C04 | 0.6° | 0.3° |
| C07 | C09 | C10 | H091 | 180.0° | 180.0° |
| C07 | C09 | C10 | C11 | 177.1° | 180.0° |
| C09 | C07 | C06 | H061 | 175.0° | 179.9° |
| O03 | C02 | C01 | H021 | 119.5° | 120.0° |
| O03 | C02 | C01 | H022 | 119.5° | 120.0° |
| C02 | O03 | C04 | C10 | 177.5° | 180.0° |
| O03 | C02 | C01 | H012 | 180.0° | 180.0° |
| O03 | C02 | C01 | H011 | 60.0° | 60.0° |
| O03 | C02 | C01 | H013 | 60.0° | 60.0° |
| O03 | C02 | H021 | H022 | 121.5° | 120.0° |
| C01 | C02 | O03 | C04 | 175.2° | 180.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 121.5° | 120.0° |
| O03 | C04 | C10 | C09 | 177.5° | 179.8° |
| O03 | C04 | C10 | C11 | 5.0° | 0.1° |
| C04 | O03 | C02 | H021 | 65.4° | 60.0° |
| C04 | O03 | C02 | H022 | 55.7° | 60.0° |
| C04 | C10 | C09 | C11 | 177.7° | 179.7° |
| C04 | C10 | C11 | C12 | 133.2° | 90.0° |
| C04 | C10 | C11 | C25 | 48.9° | 90.3° |
| C04 | C10 | C09 | H091 | 179.4° | 179.7° |
| C09 | C10 | C11 | C12 | 49.3° | 89.7° |
| C09 | C10 | C11 | C25 | 128.6° | 90.0° |
| C10 | C11 | C12 | C13 | 7.8° | 0.3° |
| C10 | C11 | C12 | C25 | 178.3° | 179.7° |
| C10 | C11 | C12 | N16 | 176.9° | 179.7° |
| C10 | C11 | C25 | C24 | 3.0° | 0.2° |
| C10 | C11 | C25 | C17 | 177.4° | 179.7° |
| C11 | C10 | C09 | H091 | 2.9° | 0.0° |
| O15 | C13 | O14 | C12 | 174.4° | 180.0° |
| O15 | C13 | C12 | C11 | 33.5° | 0.0° |
| O15 | C13 | C12 | N16 | 141.4° | 180.0° |
| O15 | C13 | O14 | H1 | 0.0° | 0.1° |
| O14 | C13 | C12 | C11 | 151.7° | 180.0° |
| O14 | C13 | C12 | N16 | 33.3° | 0.0° |
| C13 | C12 | C11 | N16 | 175.3° | 180.0° |
| C13 | C12 | C11 | C25 | 173.9° | 180.0° |
| C13 | C12 | N16 | C17 | 174.3° | 180.0° |
| C13 | C12 | N16 | H161 | 5.7° | 0.1° |
| C12 | C13 | O14 | H1 | 174.4° | 179.9° |
| C12 | C11 | C25 | C24 | 178.7° | 180.0° |
| C12 | C11 | C25 | C17 | 0.9° | 0.0° |
| C11 | C12 | N16 | C17 | 1.4° | 0.0° |
| C11 | C12 | N16 | H161 | 178.6° | 180.0° |
| C25 | C11 | C12 | N16 | 1.4° | 0.0° |
| C11 | C25 | C24 | C17 | 179.5° | 180.0° |
| C11 | C25 | C24 | C23 | 179.1° | 180.0° |
| C11 | C25 | C17 | N16 | 0.1° | 0.0° |
| C11 | C25 | C17 | C18 | 178.3° | 180.0° |
| C11 | C25 | C24 | H241 | 0.9° | 0.0° |
| C12 | N16 | C17 | C25 | 0.8° | 0.0° |
| C12 | N16 | C17 | H161 | 180.0° | 180.0° |
| C12 | N16 | C17 | C18 | 177.3° | 180.0° |
| C25 | C24 | C23 | H241 | 180.0° | 180.0° |
| C24 | C25 | C17 | N16 | 179.5° | 180.0° |
| C24 | C25 | C17 | C18 | 1.3° | 0.0° |
| C25 | C24 | C23 | C22 | 0.4° | 0.0° |
| C25 | C24 | C23 | H231 | 179.6° | 180.0° |
| C17 | C25 | C24 | C23 | 0.4° | 0.0° |
| C25 | C17 | N16 | C18 | 178.1° | 180.0° |
| C25 | C17 | C18 | C22 | 1.2° | 0.0° |
| C25 | C17 | C18 | C19 | 178.4° | 180.0° |
| C17 | C25 | C24 | H241 | 179.6° | 180.0° |
| C25 | C17 | N16 | H161 | 179.2° | 180.0° |
| C24 | C23 | C22 | H231 | 180.0° | 180.0° |
| C24 | C23 | C22 | C18 | 0.6° | 0.0° |
| C24 | C23 | C22 | H221 | 179.5° | 180.0° |
| N16 | C17 | C18 | C22 | 179.0° | 180.0° |
| N16 | C17 | C18 | C19 | 0.5° | 0.1° |
| C17 | C18 | C22 | C23 | 0.2° | 0.0° |
| C17 | C18 | C22 | C19 | 179.6° | 179.9° |
| C17 | C18 | C19 | C21 | 97.6° | 120.0° |
| C17 | C18 | C19 | C20 | 133.4° | 120.0° |
| C17 | C18 | C19 | H191 | 17.0° | 0.0° |
| C17 | C18 | C22 | H221 | 179.7° | 180.0° |
| C18 | C17 | N16 | H161 | 2.7° | 0.0° |
| C23 | C22 | C18 | H221 | 180.0° | 180.0° |
| C23 | C22 | C18 | C19 | 179.3° | 179.9° |
| C22 | C23 | C24 | H241 | 179.6° | 179.9° |
| C22 | C18 | C19 | C21 | 82.0° | 60.0° |
| C22 | C18 | C19 | C20 | 47.1° | 59.9° |
| C22 | C18 | C19 | H191 | 163.4° | 180.0° |
| C18 | C22 | C23 | H231 | 179.5° | 180.0° |
| C18 | C19 | C21 | C20 | 128.8° | 120.0° |
| C18 | C19 | C21 | H191 | 114.8° | 120.0° |
| C18 | C19 | C20 | H191 | 116.2° | 120.0° |
| C18 | C19 | C20 | H202 | 180.0° | 60.0° |
| C18 | C19 | C20 | H201 | 60.0° | 180.0° |
| C18 | C19 | C20 | H203 | 60.0° | 60.1° |
| C18 | C19 | C21 | H213 | 180.0° | 60.0° |
| C18 | C19 | C21 | H211 | 60.0° | 180.0° |
| C18 | C19 | C21 | H212 | 60.0° | 60.0° |
| C19 | C18 | C22 | H221 | 0.7° | 0.0° |
| C21 | C19 | C20 | H191 | 116.1° | 120.0° |
| C21 | C19 | C20 | H202 | 52.3° | 60.0° |
| C21 | C19 | C20 | H201 | 67.7° | 60.0° |
| C21 | C19 | C20 | H203 | 172.4° | 180.0° |
| C19 | C21 | H213 | H211 | 120.0° | 120.0° |
| C19 | C21 | H213 | H212 | 120.0° | 120.0° |
| C19 | C21 | H211 | H212 | 120.0° | 120.0° |
| C19 | C20 | H202 | H201 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 119.9° |
| C20 | C19 | C21 | H213 | 51.2° | 180.0° |
| C20 | C19 | C21 | H211 | 171.2° | 60.0° |
| C20 | C19 | C21 | H212 | 68.8° | 60.0° |
| H012 | C01 | H011 | H013 | 120.0° | 119.9° |
| H012 | C01 | C02 | H021 | 60.5° | 60.0° |
| H012 | C01 | C02 | H022 | 60.5° | 60.0° |
| H011 | C01 | C02 | H021 | 179.5° | 60.0° |
| H011 | C01 | C02 | H022 | 59.5° | 180.0° |
| H013 | C01 | C02 | H021 | 59.5° | 180.0° |
| H013 | C01 | C02 | H022 | 179.5° | 60.0° |
| H191 | C19 | C20 | H202 | 63.8° | 180.0° |
| H191 | C19 | C20 | H201 | 176.2° | 60.0° |
| H191 | C19 | C20 | H203 | 56.2° | 60.0° |
| H191 | C19 | C21 | H213 | 65.2° | 60.0° |
| H191 | C19 | C21 | H211 | 54.8° | 60.0° |
| H191 | C19 | C21 | H212 | 174.7° | 180.0° |
| H202 | C20 | H201 | H203 | 120.0° | 120.0° |
| H213 | C21 | H211 | H212 | 120.0° | 120.0° |
| H221 | C22 | C23 | H231 | 0.5° | 0.0° |
| H231 | C23 | C24 | H241 | 0.4° | 0.0° |
