B4W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.36Å | 1.37Å | Aromatic |
| C01 | C06 | sing | 1.40Å | 1.51Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.36Å | 1.46Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.42Å | 1.37Å | Aromatic |
| C05 | N19 | sing | 1.34Å | 1.36Å | Aromatic |
| C06 | C07 | sing | 1.42Å | 1.44Å | Aromatic |
| C07 | N20 | doub | 1.32Å | 1.39Å | Aromatic |
| C07 | N21 | sing | 1.38Å | 1.45Å | |
| C08 | C09 | sing | 1.48Å | 1.51Å | Aromatic |
| C08 | N19 | doub | 1.32Å | 1.47Å | Aromatic |
| C08 | N20 | sing | 1.33Å | 1.33Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.49Å | Aromatic |
| C09 | C14 | doub | 1.39Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | O23 | sing | 1.36Å | 1.38Å | |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.54Å | 1.54Å | |
| C15 | C18 | sing | 1.55Å | 1.53Å | |
| C15 | N21 | sing | 1.47Å | 1.46Å | |
| C16 | N22 | sing | 1.48Å | 1.49Å | |
| C17 | C18 | sing | 1.55Å | 1.53Å | |
| C17 | N22 | sing | 1.49Å | 1.50Å | |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N22 | H22 | sing | 1.01Å | 1.00Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 120.1° | 119.5° |
| C01 | C02 | C03 | 120.3° | 120.9° |
| C02 | C01 | H01 | 120.0° | 120.2° |
| C01 | C02 | H02 | 119.9° | 119.5° |
| C01 | C06 | C05 | 119.5° | 119.7° |
| C01 | C06 | C07 | 120.9° | 122.0° |
| C06 | C01 | H01 | 120.0° | 120.3° |
| C02 | C03 | C04 | 119.7° | 121.0° |
| C03 | C02 | H02 | 119.9° | 119.6° |
| C02 | C03 | H03 | 120.1° | 119.5° |
| C03 | C04 | C05 | 120.5° | 119.6° |
| C04 | C03 | H03 | 120.2° | 119.5° |
| C03 | C04 | H04 | 119.8° | 120.2° |
| C04 | C05 | C06 | 120.0° | 119.3° |
| C04 | C05 | N19 | 119.8° | 121.9° |
| C05 | C04 | H04 | 119.8° | 120.2° |
| C06 | C05 | N19 | 120.1° | 118.8° |
| C05 | C06 | C07 | 119.7° | 118.3° |
| C05 | N19 | C08 | 120.2° | 120.5° |
| C06 | C07 | N20 | 119.7° | 118.3° |
| C06 | C07 | N21 | 123.0° | 120.8° |
| N20 | C07 | N21 | 117.2° | 120.9° |
| C07 | N20 | C08 | 121.0° | 121.4° |
| C07 | N21 | C15 | 156.9° | 120.0° |
| C07 | N21 | H21 | 95.8° | 120.0° |
| C09 | C08 | N19 | 121.7° | 118.7° |
| C09 | C08 | N20 | 119.1° | 118.6° |
| C08 | C09 | C10 | 121.5° | 120.2° |
| C08 | C09 | C14 | 118.9° | 120.2° |
| N19 | C08 | N20 | 119.2° | 122.7° |
| C10 | C09 | C14 | 119.5° | 119.6° |
| C09 | C10 | C11 | 120.1° | 119.8° |
| C09 | C10 | O23 | 120.3° | 120.1° |
| C09 | C14 | C13 | 120.2° | 120.0° |
| C09 | C14 | H14 | 119.9° | 120.0° |
| C11 | C10 | O23 | 119.6° | 120.1° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C10 | O23 | H23 | 109.5° | 114.0° |
| C11 | C12 | C13 | 119.6° | 120.4° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | H12 | 120.2° | 119.8° |
| C12 | C13 | C14 | 120.3° | 120.2° |
| C13 | C12 | H12 | 120.2° | 119.9° |
| C12 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C14 | C13 | H13 | 119.8° | 119.9° |
| C16 | C15 | C18 | 103.0° | 105.1° |
| C16 | C15 | N21 | 121.2° | 110.3° |
| C15 | C16 | N22 | 103.9° | 107.1° |
| C16 | C15 | H15 | 113.6° | 110.3° |
| C15 | C16 | H161 | 111.4° | 109.9° |
| C15 | C16 | H162 | 112.5° | 109.9° |
| C18 | C15 | N21 | 123.5° | 110.3° |
| C15 | C18 | C17 | 102.5° | 103.0° |
| C18 | C15 | H15 | 110.4° | 110.3° |
| C15 | C18 | H181 | 111.9° | 110.7° |
| C15 | C18 | H182 | 113.4° | 110.7° |
| C15 | N21 | H21 | 95.8° | 120.0° |
| N21 | C15 | H15 | 83.8° | 110.4° |
| C16 | N22 | C17 | 107.6° | 105.8° |
| N22 | C16 | H161 | 111.4° | 110.0° |
| N22 | C16 | H162 | 112.5° | 109.9° |
| C16 | N22 | H22 | 110.1° | 111.0° |
| C18 | C17 | N22 | 107.3° | 103.2° |
| C17 | C18 | H181 | 111.9° | 110.7° |
| C17 | C18 | H182 | 113.3° | 110.8° |
| C18 | C17 | H171 | 110.2° | 110.7° |
| C18 | C17 | H172 | 110.7° | 110.6° |
| C17 | N22 | H22 | 110.1° | 111.0° |
| N22 | C17 | H171 | 110.2° | 110.6° |
| N22 | C17 | H172 | 110.7° | 110.7° |
| H161 | C16 | H162 | 105.3° | 110.1° |
| H181 | C18 | H182 | 104.2° | 110.8° |
| H171 | C17 | H172 | 107.8° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H01 | 180.0° | 179.8° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C02 | C01 | C06 | C07 | 179.9° | 180.0° |
| C01 | C02 | C03 | H03 | 179.9° | 180.0° |
| C06 | C01 | C02 | C03 | 0.1° | 0.0° |
| C01 | C06 | C05 | C04 | 0.0° | 0.0° |
| C01 | C06 | C05 | C07 | 179.9° | 180.0° |
| C01 | C06 | C05 | N19 | 180.0° | 180.0° |
| C01 | C06 | C07 | N20 | 179.9° | 180.0° |
| C01 | C06 | C07 | N21 | 1.1° | 0.1° |
| C06 | C01 | C02 | H02 | 180.0° | 180.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | H01 | 180.0° | 179.7° |
| C02 | C03 | C04 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C03 | C04 | C05 | N19 | 180.0° | 179.9° |
| C04 | C03 | C02 | H02 | 180.0° | 180.0° |
| C04 | C05 | C06 | N19 | 179.9° | 179.9° |
| C04 | C05 | C06 | C07 | 179.9° | 180.0° |
| C04 | C05 | N19 | C08 | 179.9° | 180.0° |
| C05 | C04 | C03 | H03 | 179.9° | 180.0° |
| C05 | C06 | C07 | N20 | 0.0° | 0.0° |
| C05 | C06 | C07 | N21 | 179.0° | 179.9° |
| C06 | C05 | N19 | C08 | 0.2° | 0.0° |
| C05 | C06 | C01 | H01 | 180.0° | 179.8° |
| C06 | C05 | C04 | H04 | 180.0° | 180.0° |
| N19 | C05 | C06 | C07 | 0.2° | 0.0° |
| C05 | N19 | C08 | C09 | 179.9° | 180.0° |
| C05 | N19 | C08 | N20 | 0.2° | 0.0° |
| N19 | C05 | C04 | H04 | 0.1° | 0.1° |
| C06 | C07 | N20 | N21 | 179.0° | 179.9° |
| C06 | C07 | N20 | C08 | 0.0° | 0.0° |
| C06 | C07 | N21 | C15 | 116.3° | 180.0° |
| C07 | C06 | C01 | H01 | 0.1° | 0.2° |
| C06 | C07 | N21 | H21 | 123.7° | 0.1° |
| C07 | N20 | C08 | C09 | 180.0° | 180.0° |
| C07 | N20 | C08 | N19 | 0.0° | 0.0° |
| N20 | C07 | N21 | C15 | 62.7° | 0.1° |
| N20 | C07 | N21 | H21 | 57.3° | 180.0° |
| N21 | C07 | N20 | C08 | 179.0° | 179.9° |
| C07 | N21 | C15 | C16 | 33.6° | 86.6° |
| C07 | N21 | C15 | C18 | 169.3° | 157.8° |
| C07 | N21 | C15 | H21 | 120.0° | 179.9° |
| C07 | N21 | C15 | H15 | 80.3° | 35.6° |
| C09 | C08 | N19 | N20 | 179.9° | 180.0° |
| C08 | C09 | C10 | C14 | 179.3° | 179.8° |
| C08 | C09 | C10 | C11 | 179.8° | 180.0° |
| C08 | C09 | C10 | O23 | 0.5° | 0.1° |
| C08 | C09 | C14 | C13 | 179.8° | 179.8° |
| C08 | C09 | C14 | H14 | 0.2° | 0.0° |
| N19 | C08 | C09 | C10 | 7.0° | 0.0° |
| N19 | C08 | C09 | C14 | 173.6° | 179.7° |
| N20 | C08 | C09 | C10 | 173.0° | 180.0° |
| N20 | C08 | C09 | C14 | 6.3° | 0.3° |
| C09 | C10 | C11 | O23 | 179.7° | 179.9° |
| C09 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C09 | C14 | C13 | 0.4° | 0.5° |
| C10 | C09 | C14 | H14 | 179.5° | 179.8° |
| C09 | C10 | C11 | H11 | 179.7° | 180.0° |
| C09 | C10 | O23 | H23 | 167.6° | 90.0° |
| C14 | C09 | C10 | C11 | 0.5° | 0.3° |
| C14 | C09 | C10 | O23 | 179.8° | 179.8° |
| C09 | C14 | C13 | C12 | 0.2° | 0.5° |
| C09 | C14 | C13 | H14 | 180.0° | 179.8° |
| C09 | C14 | C13 | H13 | 179.8° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | O23 | H23 | 12.1° | 90.1° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| O23 | C10 | C11 | C12 | 180.0° | 179.9° |
| O23 | C10 | C11 | H11 | 0.0° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.2° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | H14 | 179.8° | 179.8° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C14 | C13 | C12 | H12 | 180.0° | 179.8° |
| C16 | C15 | C18 | N21 | 142.2° | 118.8° |
| C16 | C15 | C18 | H15 | 121.6° | 118.9° |
| C16 | C15 | N21 | H15 | 113.9° | 122.2° |
| C15 | C16 | N22 | H161 | 120.0° | 119.4° |
| C15 | C16 | N22 | H162 | 122.0° | 119.3° |
| C16 | C15 | C18 | C17 | 38.0° | 21.9° |
| C15 | C16 | N22 | C17 | 22.4° | 25.4° |
| C16 | C15 | N21 | H21 | 153.6° | 93.5° |
| C15 | C16 | H161 | H162 | 122.2° | 121.2° |
| C16 | C15 | C18 | H181 | 158.0° | 96.5° |
| C16 | C15 | C18 | H182 | 84.6° | 140.3° |
| C15 | C16 | N22 | H22 | 142.4° | 145.9° |
| C18 | C15 | N21 | H15 | 110.4° | 122.2° |
| C18 | C15 | C16 | N22 | 37.8° | 1.3° |
| C15 | C18 | C17 | H181 | 120.0° | 118.3° |
| C15 | C18 | C17 | H182 | 122.5° | 118.3° |
| C15 | C18 | C17 | N22 | 24.7° | 37.4° |
| C18 | C15 | N21 | H21 | 70.7° | 22.1° |
| C18 | C15 | C16 | H161 | 82.2° | 118.1° |
| C18 | C15 | C16 | H162 | 159.8° | 120.6° |
| C15 | C18 | H181 | H182 | 122.8° | 123.2° |
| C15 | C18 | C17 | H171 | 95.2° | 155.8° |
| C15 | C18 | C17 | H172 | 145.6° | 81.0° |
| N21 | C15 | C16 | N22 | 178.9° | 120.1° |
| N21 | C15 | C18 | C17 | 179.8° | 96.9° |
| N21 | C15 | C16 | H161 | 61.1° | 0.7° |
| N21 | C15 | C16 | H162 | 56.9° | 120.6° |
| N21 | C15 | C18 | H181 | 59.8° | 144.7° |
| N21 | C15 | C18 | H182 | 57.7° | 21.5° |
| C16 | N22 | C17 | C18 | 1.4° | 39.2° |
| C16 | N22 | C17 | H22 | 120.0° | 120.5° |
| N22 | C16 | C15 | H15 | 81.7° | 117.7° |
| N22 | C16 | H161 | H162 | 122.3° | 121.2° |
| C16 | N22 | C17 | H171 | 118.6° | 157.7° |
| C16 | N22 | C17 | H172 | 122.3° | 79.2° |
| C18 | C17 | N22 | H171 | 120.0° | 118.4° |
| C18 | C17 | N22 | H172 | 120.9° | 118.4° |
| C17 | C18 | C15 | H15 | 83.7° | 140.9° |
| C17 | C18 | H181 | H182 | 122.8° | 123.3° |
| C18 | C17 | N22 | H22 | 118.6° | 159.7° |
| C18 | C17 | H171 | H172 | 120.9° | 123.1° |
| C17 | N22 | C16 | H161 | 97.6° | 94.0° |
| C17 | N22 | C16 | H162 | 144.5° | 144.7° |
| N22 | C17 | C18 | H181 | 144.8° | 80.9° |
| N22 | C17 | C18 | H182 | 97.8° | 155.8° |
| N22 | C17 | H171 | H172 | 120.9° | 123.1° |
| H01 | C01 | C02 | H02 | 0.0° | 0.2° |
| H02 | C02 | C03 | H03 | 0.1° | 0.0° |
| H03 | C03 | C04 | H04 | 0.0° | 0.0° |
| H21 | N21 | C15 | H15 | 39.7° | 144.3° |
| H14 | C14 | C13 | H13 | 0.2° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| H15 | C15 | C16 | H161 | 158.3° | 122.9° |
| H15 | C15 | C16 | H162 | 40.4° | 1.6° |
| H15 | C15 | C18 | H181 | 36.3° | 22.5° |
| H15 | C15 | C18 | H182 | 153.8° | 100.8° |
| H161 | C16 | N22 | H22 | 22.4° | 26.5° |
| H162 | C16 | N22 | H22 | 95.5° | 94.8° |
| H181 | C18 | C17 | H171 | 24.8° | 37.5° |
| H181 | C18 | C17 | H172 | 94.4° | 160.6° |
| H182 | C18 | C17 | H171 | 142.2° | 85.8° |
| H182 | C18 | C17 | H172 | 23.1° | 37.3° |
| H22 | N22 | C17 | H171 | 121.4° | 81.9° |
| H22 | N22 | C17 | H172 | 2.2° | 41.3° |
