BNQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| O02 | C12 | doub | 1.21Å | 1.23Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | C21 | sing | 1.51Å | 1.52Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | N04 | sing | 1.35Å | 1.37Å | |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| N03 | C05 | doub | 1.29Å | 1.30Å | Aromatic |
| N03 | C11 | sing | 1.35Å | 1.39Å | Aromatic |
| N04 | C05 | sing | 1.39Å | 1.38Å | |
| C10 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.37Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | S01 | sing | 1.76Å | 1.75Å | Aromatic |
| C11 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | S01 | sing | 1.76Å | 1.74Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C17 | C16 | C15 | 120.8° | 120.0° |
| C16 | C17 | H171 | 119.8° | 120.0° |
| C17 | C16 | H161 | 119.6° | 120.0° |
| C17 | C18 | C19 | 119.6° | 120.0° |
| C18 | C17 | H171 | 119.9° | 120.0° |
| C17 | C18 | H181 | 120.2° | 120.1° |
| C16 | C15 | C14 | 120.5° | 120.0° |
| C16 | C15 | C20 | 118.3° | 120.0° |
| C15 | C16 | H161 | 119.6° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C19 | C18 | H181 | 120.2° | 120.0° |
| C18 | C19 | H191 | 119.9° | 120.0° |
| O02 | C12 | C13 | 121.4° | 120.0° |
| O02 | C12 | N04 | 122.2° | 120.0° |
| C14 | C15 | C20 | 121.1° | 120.0° |
| C15 | C14 | C13 | 112.8° | 109.5° |
| C15 | C14 | C21 | 111.1° | 109.5° |
| C15 | C14 | H141 | 106.7° | 109.4° |
| C15 | C20 | C19 | 120.8° | 120.0° |
| C15 | C20 | H201 | 119.6° | 120.0° |
| C13 | C14 | C21 | 112.6° | 109.5° |
| C14 | C13 | C12 | 112.0° | 109.5° |
| C14 | C13 | H132 | 108.8° | 109.5° |
| C14 | C13 | H131 | 108.9° | 109.4° |
| C13 | C14 | H141 | 106.5° | 109.5° |
| C14 | C21 | C22 | 120.4° | 120.0° |
| C14 | C21 | C26 | 121.2° | 120.0° |
| C21 | C14 | H141 | 106.7° | 109.5° |
| C21 | C22 | C23 | 120.7° | 120.0° |
| C22 | C21 | C26 | 118.4° | 120.0° |
| C21 | C22 | H221 | 119.7° | 120.0° |
| C22 | C23 | C24 | 120.3° | 120.0° |
| C23 | C22 | H221 | 119.6° | 120.0° |
| C22 | C23 | H231 | 119.8° | 120.0° |
| C13 | C12 | N04 | 114.9° | 120.0° |
| C12 | C13 | H132 | 108.8° | 109.5° |
| C12 | C13 | H131 | 108.8° | 109.5° |
| C19 | C20 | H201 | 119.6° | 120.0° |
| C20 | C19 | H191 | 119.9° | 120.0° |
| C12 | N04 | C05 | 122.5° | 120.0° |
| C12 | N04 | H041 | 118.7° | 120.0° |
| C21 | C26 | C25 | 120.8° | 120.0° |
| C21 | C26 | H261 | 119.6° | 120.0° |
| C23 | C24 | C25 | 119.6° | 120.0° |
| C23 | C24 | H241 | 120.2° | 120.1° |
| C24 | C23 | H231 | 119.9° | 119.9° |
| C05 | N03 | C11 | 109.5° | 117.9° |
| N03 | C05 | N04 | 120.9° | 124.8° |
| N03 | C05 | S01 | 117.2° | 110.4° |
| N03 | C11 | C10 | 125.9° | 128.7° |
| N03 | C11 | C06 | 115.3° | 112.9° |
| N04 | C05 | S01 | 121.8° | 124.8° |
| C05 | N04 | H041 | 118.8° | 120.0° |
| C11 | C10 | C09 | 119.7° | 120.4° |
| C10 | C11 | C06 | 118.8° | 118.4° |
| C11 | C10 | H101 | 120.1° | 119.8° |
| C10 | C09 | C08 | 120.8° | 120.6° |
| C09 | C10 | H101 | 120.2° | 119.8° |
| C10 | C09 | H091 | 119.6° | 119.7° |
| C26 | C25 | C24 | 120.2° | 120.1° |
| C25 | C26 | H261 | 119.6° | 120.1° |
| C26 | C25 | H251 | 119.9° | 119.9° |
| C05 | S01 | C06 | 88.1° | 90.5° |
| C11 | C06 | S01 | 109.9° | 108.4° |
| C11 | C06 | C07 | 121.3° | 120.4° |
| C25 | C24 | H241 | 120.2° | 120.0° |
| C24 | C25 | H251 | 119.9° | 120.0° |
| C09 | C08 | C07 | 120.5° | 120.0° |
| C09 | C08 | H081 | 119.8° | 120.0° |
| C08 | C09 | H091 | 119.6° | 119.8° |
| S01 | C06 | C07 | 128.8° | 131.2° |
| C06 | C07 | C08 | 118.9° | 120.2° |
| C06 | C07 | H071 | 120.6° | 119.8° |
| C08 | C07 | H071 | 120.5° | 119.9° |
| C07 | C08 | H081 | 119.8° | 120.0° |
| H132 | C13 | H131 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.2° |
| C17 | C16 | C15 | C14 | 179.3° | 180.0° |
| C17 | C16 | C15 | C20 | 0.9° | 0.3° |
| C16 | C17 | C18 | H181 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.1° | 0.2° |
| C18 | C17 | C16 | H161 | 179.6° | 180.0° |
| C17 | C18 | C19 | H191 | 179.9° | 180.0° |
| C16 | C15 | C14 | C20 | 178.4° | 179.7° |
| C16 | C15 | C14 | C13 | 104.7° | 52.4° |
| C16 | C15 | C14 | C21 | 127.8° | 67.7° |
| C16 | C15 | C20 | C19 | 1.0° | 0.3° |
| C15 | C16 | C17 | H171 | 179.6° | 180.0° |
| C16 | C15 | C20 | H201 | 179.0° | 179.7° |
| C16 | C15 | C14 | H141 | 11.9° | 172.4° |
| C18 | C19 | C20 | C15 | 0.6° | 0.0° |
| C18 | C19 | C20 | H191 | 180.0° | 179.8° |
| C19 | C18 | C17 | H171 | 179.9° | 179.8° |
| C18 | C19 | C20 | H201 | 179.4° | 180.0° |
| O02 | C12 | C13 | C14 | 85.2° | 0.0° |
| O02 | C12 | C13 | N04 | 166.7° | 180.0° |
| O02 | C12 | N04 | C05 | 10.8° | 0.1° |
| O02 | C12 | C13 | H132 | 154.4° | 120.1° |
| O02 | C12 | C13 | H131 | 35.2° | 120.0° |
| O02 | C12 | N04 | H041 | 169.2° | 180.0° |
| C15 | C14 | C13 | C21 | 126.7° | 120.0° |
| C15 | C14 | C13 | H141 | 116.7° | 120.0° |
| C15 | C14 | C21 | H141 | 115.9° | 119.9° |
| C15 | C14 | C21 | C22 | 98.6° | 68.4° |
| C15 | C14 | C13 | C12 | 1.9° | 175.0° |
| C14 | C15 | C20 | C19 | 179.5° | 180.0° |
| C15 | C14 | C21 | C26 | 80.6° | 111.9° |
| C15 | C14 | C13 | H132 | 118.5° | 54.9° |
| C15 | C14 | C13 | H131 | 122.3° | 65.0° |
| C14 | C15 | C20 | H201 | 0.5° | 0.0° |
| C14 | C15 | C16 | H161 | 0.6° | 0.0° |
| C20 | C15 | C14 | C13 | 76.9° | 127.9° |
| C20 | C15 | C14 | C21 | 50.6° | 112.0° |
| C15 | C20 | C19 | H201 | 180.0° | 180.0° |
| C20 | C15 | C14 | H141 | 166.5° | 7.9° |
| C20 | C15 | C16 | H161 | 179.1° | 179.7° |
| C15 | C20 | C19 | H191 | 179.4° | 179.8° |
| C13 | C14 | C21 | H141 | 116.5° | 120.0° |
| C13 | C14 | C21 | C22 | 133.8° | 51.6° |
| C14 | C13 | C12 | H132 | 120.4° | 120.1° |
| C14 | C13 | C12 | H131 | 120.4° | 119.9° |
| C14 | C13 | C12 | N04 | 108.1° | 180.0° |
| C13 | C14 | C21 | C26 | 47.0° | 128.1° |
| C14 | C13 | H132 | H131 | 118.9° | 119.9° |
| C14 | C21 | C22 | C26 | 179.2° | 179.7° |
| C14 | C21 | C22 | C23 | 179.7° | 179.7° |
| C21 | C14 | C13 | C12 | 128.6° | 65.0° |
| C14 | C21 | C26 | C25 | 179.7° | 179.7° |
| C21 | C14 | C13 | H132 | 8.2° | 175.0° |
| C21 | C14 | C13 | H131 | 111.0° | 55.0° |
| C14 | C21 | C22 | H221 | 0.3° | 0.3° |
| C14 | C21 | C26 | H261 | 0.3° | 0.3° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C26 | C25 | 0.4° | 0.0° |
| C22 | C21 | C26 | H261 | 179.5° | 180.0° |
| C22 | C21 | C14 | H141 | 17.3° | 171.6° |
| C21 | C22 | C23 | H231 | 179.8° | 179.9° |
| C23 | C22 | C21 | C26 | 0.4° | 0.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C22 | C23 | C24 | H241 | 180.0° | 180.0° |
| C13 | C12 | N04 | C05 | 155.7° | 180.0° |
| C12 | C13 | H132 | H131 | 118.9° | 120.0° |
| C12 | C13 | C14 | H141 | 114.8° | 55.0° |
| C13 | C12 | N04 | H041 | 24.2° | 0.0° |
| C20 | C19 | C18 | H181 | 179.9° | 180.0° |
| C12 | N04 | C05 | N03 | 71.2° | 0.0° |
| C12 | N04 | C05 | H041 | 180.0° | 180.0° |
| C12 | N04 | C05 | S01 | 107.6° | 180.0° |
| N04 | C12 | C13 | H132 | 12.2° | 60.0° |
| N04 | C12 | C13 | H131 | 131.5° | 60.0° |
| C21 | C26 | C25 | H261 | 180.0° | 180.0° |
| C21 | C26 | C25 | C24 | 0.2° | 0.0° |
| C26 | C21 | C22 | H221 | 179.6° | 180.0° |
| C26 | C21 | C14 | H141 | 163.4° | 8.1° |
| C21 | C26 | C25 | H251 | 179.8° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C24 | C23 | C22 | H221 | 179.8° | 180.0° |
| C23 | C24 | C25 | H251 | 180.0° | 180.0° |
| N03 | C05 | N04 | S01 | 178.8° | 180.0° |
| C05 | N03 | C11 | C10 | 179.6° | 180.0° |
| C05 | N03 | C11 | C06 | 0.4° | 0.0° |
| N03 | C05 | S01 | C06 | 0.5° | 0.0° |
| N03 | C05 | N04 | H041 | 108.8° | 180.0° |
| C11 | N03 | C05 | N04 | 179.5° | 180.0° |
| N03 | C11 | C10 | C06 | 179.9° | 180.0° |
| N03 | C11 | C10 | C09 | 179.9° | 179.9° |
| C11 | N03 | C05 | S01 | 0.6° | 0.1° |
| N03 | C11 | C06 | S01 | 0.0° | 0.0° |
| N03 | C11 | C06 | C07 | 179.9° | 180.0° |
| N03 | C11 | C10 | H101 | 0.1° | 0.3° |
| N04 | C05 | S01 | C06 | 179.4° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C11 | C10 | C09 | C08 | 0.1° | 0.1° |
| C10 | C11 | C06 | S01 | 180.0° | 180.0° |
| C10 | C11 | C06 | C07 | 0.1° | 0.0° |
| C11 | C10 | C09 | H091 | 179.9° | 180.0° |
| C09 | C10 | C11 | C06 | 0.0° | 0.1° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 0.0° | 0.0° |
| C10 | C09 | C08 | H081 | 180.0° | 180.0° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C26 | C25 | C24 | H241 | 180.0° | 180.0° |
| C05 | S01 | C06 | C11 | 0.2° | 0.0° |
| C05 | S01 | C06 | C07 | 179.7° | 180.0° |
| S01 | C05 | N04 | H041 | 72.3° | 0.0° |
| C11 | C06 | S01 | C07 | 179.9° | 180.0° |
| C11 | C06 | C07 | C08 | 0.2° | 0.0° |
| C06 | C11 | C10 | H101 | 180.0° | 179.7° |
| C11 | C06 | C07 | H071 | 179.8° | 180.0° |
| C24 | C25 | C26 | H261 | 179.7° | 180.0° |
| C25 | C24 | C23 | H231 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.1° | 0.0° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C08 | C09 | C10 | H101 | 179.9° | 179.7° |
| C09 | C08 | C07 | H071 | 179.9° | 180.0° |
| S01 | C06 | C07 | C08 | 180.0° | 179.9° |
| S01 | C06 | C07 | H071 | 0.1° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | H081 | 179.9° | 180.0° |
| C07 | C08 | C09 | H091 | 179.9° | 179.9° |
| H101 | C10 | C09 | H091 | 0.1° | 0.2° |
| H132 | C13 | C14 | H141 | 124.8° | 65.0° |
| H131 | C13 | C14 | H141 | 5.6° | 175.0° |
| H171 | C17 | C16 | H161 | 0.4° | 0.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.0° |
| H201 | C20 | C19 | H191 | 0.6° | 0.2° |
| H221 | C22 | C23 | H231 | 0.2° | 0.0° |
| H241 | C24 | C23 | H231 | 0.0° | 0.1° |
| H241 | C24 | C25 | H251 | 0.0° | 0.1° |
| H261 | C26 | C25 | H251 | 0.2° | 0.1° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H081 | C08 | C09 | H091 | 0.1° | 0.1° |
| H181 | C18 | C19 | H191 | 0.1° | 0.2° |
