BY4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.42Å | Aromatic |
| C06 | N10 | sing | 1.40Å | 1.49Å | |
| C07 | C08 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.51Å | 1.47Å | |
| C08 | N12 | sing | 1.47Å | 1.43Å | |
| C09 | N10 | sing | 1.34Å | 1.42Å | |
| C09 | O11 | doub | 1.21Å | 1.21Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| N12 | H121 | sing | 1.01Å | 1.00Å | |
| N12 | H122 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.9° | 120.1° |
| C01 | C02 | C07 | 120.1° | 120.0° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C03 | C02 | C07 | 119.9° | 119.9° |
| C02 | C03 | C04 | 120.4° | 119.8° |
| C02 | C03 | H03 | 119.8° | 120.1° |
| C02 | C07 | C06 | 119.6° | 120.8° |
| C02 | C07 | C08 | 132.4° | 132.9° |
| C03 | C04 | C05 | 120.6° | 120.4° |
| C04 | C03 | H03 | 119.8° | 120.1° |
| C03 | C04 | H04 | 119.7° | 119.8° |
| C04 | C05 | C06 | 118.6° | 120.1° |
| C05 | C04 | H04 | 119.7° | 119.8° |
| C04 | C05 | H05 | 120.7° | 119.9° |
| C05 | C06 | C07 | 120.9° | 118.9° |
| C05 | C06 | N10 | 130.8° | 130.8° |
| C06 | C05 | H05 | 120.7° | 120.0° |
| C07 | C06 | N10 | 108.3° | 110.3° |
| C06 | C07 | C08 | 107.9° | 106.3° |
| C06 | N10 | C09 | 108.5° | 112.2° |
| C06 | N10 | H10 | 125.7° | 123.9° |
| C07 | C08 | C09 | 106.4° | 104.1° |
| C07 | C08 | N12 | 126.1° | 110.5° |
| C07 | C08 | H08 | 100.4° | 110.4° |
| C09 | C08 | N12 | 117.2° | 110.5° |
| C08 | C09 | N10 | 108.8° | 107.1° |
| C08 | C09 | O11 | 126.7° | 126.4° |
| C09 | C08 | H08 | 100.7° | 110.5° |
| N12 | C08 | H08 | 101.0° | 110.5° |
| C08 | N12 | H121 | 109.5° | 111.0° |
| C08 | N12 | H122 | 109.5° | 111.0° |
| N10 | C09 | O11 | 124.3° | 126.4° |
| C09 | N10 | H10 | 125.7° | 123.9° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H121 | N12 | H122 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C07 | 179.7° | 179.7° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C01 | C02 | C07 | C06 | 179.5° | 179.8° |
| C01 | C02 | C07 | C08 | 2.1° | 0.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H03 | 0.1° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.9° | 0.1° |
| C03 | C02 | C07 | C06 | 0.2° | 0.6° |
| C03 | C02 | C07 | C08 | 177.6° | 179.8° |
| C03 | C02 | C01 | H011 | 90.2° | 90.0° |
| C03 | C02 | C01 | H012 | 149.9° | 150.0° |
| C03 | C02 | C01 | H013 | 29.8° | 30.0° |
| C02 | C03 | C04 | H04 | 179.1° | 180.0° |
| C07 | C02 | C03 | C04 | 0.4° | 0.3° |
| C02 | C07 | C06 | C05 | 0.3° | 0.5° |
| C02 | C07 | C06 | C08 | 178.0° | 179.7° |
| C02 | C07 | C06 | N10 | 179.8° | 179.6° |
| C02 | C07 | C08 | C09 | 179.3° | 180.0° |
| C02 | C07 | C08 | N12 | 35.7° | 61.2° |
| C07 | C02 | C01 | H011 | 90.1° | 90.4° |
| C07 | C02 | C01 | H012 | 29.8° | 29.7° |
| C07 | C02 | C01 | H013 | 149.9° | 149.7° |
| C07 | C02 | C03 | H03 | 179.6° | 179.8° |
| C02 | C07 | C08 | H08 | 76.2° | 61.4° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.8° | 0.0° |
| C03 | C04 | C05 | H05 | 179.2° | 180.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.1° | 0.3° |
| C04 | C05 | C06 | N10 | 179.2° | 180.0° |
| C05 | C04 | C03 | H03 | 179.1° | 180.0° |
| C05 | C06 | C07 | N10 | 179.5° | 179.8° |
| C05 | C06 | C07 | C08 | 178.4° | 179.7° |
| C05 | C06 | N10 | C09 | 179.8° | 179.3° |
| C06 | C05 | C04 | H04 | 179.2° | 180.0° |
| C05 | C06 | N10 | H10 | 0.2° | 0.0° |
| C06 | C07 | C08 | C09 | 3.1° | 0.3° |
| C06 | C07 | C08 | N12 | 146.6° | 118.4° |
| C07 | C06 | N10 | C09 | 0.4° | 0.5° |
| C07 | C06 | C05 | H05 | 179.8° | 179.8° |
| C07 | C06 | N10 | H10 | 179.6° | 179.8° |
| C06 | C07 | C08 | H08 | 101.5° | 118.9° |
| N10 | C06 | C07 | C08 | 2.1° | 0.1° |
| C06 | N10 | C09 | C08 | 1.6° | 0.6° |
| C06 | N10 | C09 | H10 | 180.0° | 179.3° |
| C06 | N10 | C09 | O11 | 178.1° | 179.9° |
| N10 | C06 | C05 | H05 | 0.8° | 0.0° |
| C07 | C08 | C09 | N12 | 147.3° | 118.7° |
| C07 | C08 | C09 | H08 | 104.3° | 118.6° |
| C07 | C08 | N12 | H08 | 111.7° | 122.6° |
| C07 | C08 | C09 | N10 | 2.8° | 0.6° |
| C07 | C08 | C09 | O11 | 179.2° | 180.0° |
| C07 | C08 | N12 | H121 | 180.0° | 179.9° |
| C07 | C08 | N12 | H122 | 60.0° | 56.0° |
| C09 | C08 | N12 | H08 | 108.2° | 122.7° |
| C08 | C09 | N10 | O11 | 176.5° | 179.5° |
| C08 | C09 | N10 | H10 | 178.4° | 180.0° |
| C09 | C08 | N12 | H121 | 39.9° | 65.3° |
| C09 | C08 | N12 | H122 | 159.9° | 170.7° |
| N12 | C08 | C09 | N10 | 150.1° | 118.2° |
| N12 | C08 | C09 | O11 | 33.5° | 61.3° |
| C08 | N12 | H121 | H122 | 120.0° | 123.9° |
| N10 | C09 | C08 | H08 | 101.5° | 119.1° |
| O11 | C09 | N10 | H10 | 1.9° | 0.6° |
| O11 | C09 | C08 | H08 | 74.9° | 61.4° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H03 | C03 | C04 | H04 | 0.9° | 0.0° |
| H04 | C04 | C05 | H05 | 0.8° | 0.0° |
| H08 | C08 | N12 | H121 | 68.3° | 57.3° |
| H08 | C08 | N12 | H122 | 51.7° | 66.6° |
