BNA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C | sing | 1.34Å | 1.31Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| CA | CB1 | sing | 1.53Å | 1.47Å | |
| CA | CB2 | sing | 1.53Å | 1.55Å | |
| CA | HA | sing | 1.09Å | 1.12Å | |
| CB1 | C1A | sing | 1.51Å | 1.59Å | |
| CB1 | HB11 | sing | 1.09Å | 1.12Å | |
| CB1 | HB12 | sing | 1.09Å | 1.11Å | |
| C1A | C2A | doub | 1.36Å | 1.40Å | Aromatic |
| C1A | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C2A | C3A | sing | 1.39Å | 1.39Å | Aromatic |
| C2A | H2A | sing | 1.08Å | 1.10Å | |
| C3A | C4A | doub | 1.36Å | 1.39Å | Aromatic |
| C3A | H3A | sing | 1.08Å | 1.10Å | |
| C4A | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C4A | H4A | sing | 1.08Å | 1.10Å | |
| C11 | C5A | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.42Å | 1.40Å | Aromatic |
| C5A | C6A | sing | 1.36Å | 1.40Å | Aromatic |
| C5A | H5A | sing | 1.08Å | 1.10Å | |
| C6A | C7A | doub | 1.39Å | 1.40Å | Aromatic |
| C6A | H6A | sing | 1.08Å | 1.10Å | |
| C7A | C8A | sing | 1.36Å | 1.40Å | Aromatic |
| C7A | H7A | sing | 1.08Å | 1.10Å | |
| C8A | C12 | doub | 1.41Å | 1.40Å | Aromatic |
| C8A | H8A | sing | 1.08Å | 1.10Å | |
| CB2 | C1B | sing | 1.51Å | 1.52Å | |
| CB2 | HB21 | sing | 1.09Å | 1.12Å | |
| CB2 | HB22 | sing | 1.09Å | 1.12Å | |
| C1B | C2B | doub | 1.36Å | 1.40Å | Aromatic |
| C1B | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C2B | C3B | sing | 1.39Å | 1.38Å | Aromatic |
| C2B | H2B | sing | 1.08Å | 1.10Å | |
| C3B | C4B | doub | 1.36Å | 1.38Å | Aromatic |
| C3B | H3B | sing | 1.08Å | 1.10Å | |
| C4B | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C4B | H4B | sing | 1.08Å | 1.10Å | |
| C13 | C5B | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.46Å | Aromatic |
| C5B | C6B | sing | 1.36Å | 1.42Å | Aromatic |
| C5B | H5B | sing | 1.08Å | 1.10Å | |
| C6B | C7B | doub | 1.39Å | 1.35Å | Aromatic |
| C6B | H6B | sing | 1.08Å | 1.10Å | |
| C7B | C8B | sing | 1.36Å | 1.38Å | Aromatic |
| C7B | H7B | sing | 1.08Å | 1.10Å | |
| C8B | C14 | doub | 1.41Å | 1.38Å | Aromatic |
| C8B | H8B | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | OXT | HXT | 128.0° | 120.0° |
| OXT | C | O | 128.0° | 120.0° |
| OXT | C | CA | 111.2° | 120.0° |
| O | C | CA | 120.8° | 120.0° |
| C | CA | CB1 | 111.5° | 109.5° |
| C | CA | CB2 | 104.6° | 109.5° |
| C | CA | HA | 111.7° | 109.5° |
| CB1 | CA | CB2 | 110.6° | 109.5° |
| CB1 | CA | HA | 105.9° | 109.5° |
| CA | CB1 | C1A | 109.4° | 109.5° |
| CA | CB1 | HB11 | 112.3° | 109.5° |
| CA | CB1 | HB12 | 112.2° | 109.5° |
| CB2 | CA | HA | 112.6° | 109.4° |
| CA | CB2 | C1B | 114.5° | 109.5° |
| CA | CB2 | HB21 | 110.4° | 109.5° |
| CA | CB2 | HB22 | 110.4° | 109.4° |
| C1A | CB1 | HB11 | 112.2° | 109.5° |
| C1A | CB1 | HB12 | 112.2° | 109.4° |
| CB1 | C1A | C2A | 118.4° | 120.1° |
| CB1 | C1A | C12 | 123.5° | 120.2° |
| HB11 | CB1 | HB12 | 98.2° | 109.5° |
| C2A | C1A | C12 | 118.1° | 119.6° |
| C1A | C2A | C3A | 121.4° | 121.0° |
| C1A | C2A | H2A | 119.6° | 119.5° |
| C1A | C12 | C11 | 120.2° | 119.4° |
| C1A | C12 | C8A | 120.2° | 121.3° |
| C3A | C2A | H2A | 119.1° | 119.5° |
| C2A | C3A | C4A | 120.1° | 120.9° |
| C2A | C3A | H3A | 120.2° | 119.6° |
| C4A | C3A | H3A | 119.7° | 119.5° |
| C3A | C4A | C11 | 119.8° | 119.7° |
| C3A | C4A | H4A | 120.0° | 120.1° |
| C11 | C4A | H4A | 120.2° | 120.2° |
| C4A | C11 | C5A | 118.5° | 121.2° |
| C4A | C11 | C12 | 120.6° | 119.3° |
| C5A | C11 | C12 | 120.9° | 119.4° |
| C11 | C5A | C6A | 119.3° | 119.6° |
| C11 | C5A | H5A | 120.3° | 120.3° |
| C11 | C12 | C8A | 119.6° | 119.3° |
| C6A | C5A | H5A | 120.4° | 120.1° |
| C5A | C6A | C7A | 120.2° | 121.0° |
| C5A | C6A | H6A | 119.8° | 119.5° |
| C7A | C6A | H6A | 119.9° | 119.5° |
| C6A | C7A | C8A | 120.2° | 120.9° |
| C6A | C7A | H7A | 119.9° | 119.5° |
| C8A | C7A | H7A | 119.9° | 119.5° |
| C7A | C8A | C12 | 119.8° | 119.7° |
| C7A | C8A | H8A | 120.1° | 120.1° |
| C12 | C8A | H8A | 120.0° | 120.2° |
| C1B | CB2 | HB21 | 110.4° | 109.5° |
| C1B | CB2 | HB22 | 110.3° | 109.4° |
| CB2 | C1B | C2B | 117.8° | 120.1° |
| CB2 | C1B | C14 | 118.8° | 120.3° |
| HB21 | CB2 | HB22 | 99.9° | 109.4° |
| C2B | C1B | C14 | 123.4° | 119.6° |
| C1B | C2B | C3B | 120.3° | 121.0° |
| C1B | C2B | H2B | 120.5° | 119.5° |
| C1B | C14 | C13 | 113.7° | 119.4° |
| C1B | C14 | C8B | 123.5° | 121.3° |
| C3B | C2B | H2B | 119.2° | 119.5° |
| C2B | C3B | C4B | 119.5° | 121.0° |
| C2B | C3B | H3B | 120.4° | 119.5° |
| C4B | C3B | H3B | 120.1° | 119.5° |
| C3B | C4B | C13 | 121.7° | 119.7° |
| C3B | C4B | H4B | 118.3° | 120.2° |
| C13 | C4B | H4B | 119.9° | 120.1° |
| C4B | C13 | C5B | 123.5° | 121.3° |
| C4B | C13 | C14 | 121.3° | 119.3° |
| C5B | C13 | C14 | 115.2° | 119.4° |
| C13 | C5B | C6B | 119.6° | 119.6° |
| C13 | C5B | H5B | 120.3° | 120.3° |
| C13 | C14 | C8B | 122.7° | 119.3° |
| C6B | C5B | H5B | 120.2° | 120.1° |
| C5B | C6B | C7B | 122.9° | 121.0° |
| C5B | C6B | H6B | 121.1° | 119.5° |
| C7B | C6B | H6B | 116.0° | 119.5° |
| C6B | C7B | C8B | 120.2° | 121.0° |
| C6B | C7B | H7B | 118.7° | 119.4° |
| C8B | C7B | H7B | 121.0° | 119.6° |
| C7B | C8B | C14 | 119.4° | 119.7° |
| C7B | C8B | H8B | 120.3° | 120.1° |
| C14 | C8B | H8B | 120.3° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | O | CA | 178.5° | 180.0° |
| OXT | C | CA | CB1 | 151.7° | 146.2° |
| OXT | C | CA | CB2 | 88.6° | 93.8° |
| OXT | C | CA | HA | 33.5° | 26.2° |
| HXT | OXT | C | O | 180.0° | 0.0° |
| HXT | OXT | C | CA | 1.4° | 180.0° |
| O | C | CA | CB1 | 27.0° | 33.8° |
| O | C | CA | CB2 | 92.7° | 86.2° |
| O | C | CA | HA | 145.2° | 153.8° |
| C | CA | CB1 | CB2 | 116.0° | 120.1° |
| C | CA | CB1 | HA | 121.7° | 120.0° |
| C | CA | CB2 | HA | 121.6° | 120.0° |
| C | CA | CB1 | C1A | 67.3° | 174.1° |
| C | CA | CB1 | HB11 | 167.4° | 54.1° |
| C | CA | CB1 | HB12 | 57.9° | 65.9° |
| C | CA | CB2 | C1B | 159.4° | 59.9° |
| C | CA | CB2 | HB21 | 75.3° | 179.9° |
| C | CA | CB2 | HB22 | 34.2° | 60.0° |
| CB1 | CA | CB2 | HA | 118.2° | 120.0° |
| CA | CB1 | C1A | HB11 | 125.3° | 120.0° |
| CA | CB1 | C1A | HB12 | 125.2° | 120.0° |
| CA | CB1 | HB11 | HB12 | 118.1° | 120.0° |
| CA | CB1 | C1A | C2A | 13.8° | 88.1° |
| CA | CB1 | C1A | C12 | 164.1° | 92.2° |
| CB1 | CA | CB2 | C1B | 39.2° | 180.0° |
| CB1 | CA | CB2 | HB21 | 164.5° | 59.9° |
| CB1 | CA | CB2 | HB22 | 86.0° | 60.0° |
| CB2 | CA | CB1 | C1A | 176.7° | 65.8° |
| CB2 | CA | CB1 | HB11 | 51.4° | 174.2° |
| CB2 | CA | CB1 | HB12 | 58.1° | 54.2° |
| CA | CB2 | C1B | HB21 | 125.3° | 120.2° |
| CA | CB2 | C1B | HB22 | 125.3° | 119.9° |
| CA | CB2 | HB21 | HB22 | 116.2° | 119.9° |
| CA | CB2 | C1B | C2B | 91.3° | 90.0° |
| CA | CB2 | C1B | C14 | 89.2° | 90.2° |
| HA | CA | CB1 | C1A | 54.4° | 54.2° |
| HA | CA | CB1 | HB11 | 70.9° | 65.9° |
| HA | CA | CB1 | HB12 | 179.7° | 174.1° |
| HA | CA | CB2 | C1B | 79.0° | 60.1° |
| HA | CA | CB2 | HB21 | 46.2° | 60.1° |
| HA | CA | CB2 | HB22 | 155.7° | 180.0° |
| C1A | CB1 | HB11 | HB12 | 118.2° | 119.9° |
| CB1 | C1A | C2A | C12 | 178.1° | 179.8° |
| CB1 | C1A | C2A | C3A | 178.6° | 180.0° |
| CB1 | C1A | C2A | H2A | 1.4° | 0.0° |
| CB1 | C1A | C12 | C11 | 178.6° | 179.8° |
| CB1 | C1A | C12 | C8A | 2.9° | 0.5° |
| HB11 | CB1 | C1A | C2A | 111.5° | 32.0° |
| HB11 | CB1 | C1A | C12 | 70.6° | 147.8° |
| HB12 | CB1 | C1A | C2A | 139.1° | 152.0° |
| HB12 | CB1 | C1A | C12 | 38.9° | 27.8° |
| C1A | C2A | C3A | H2A | 180.0° | 180.0° |
| C1A | C2A | C3A | C4A | 0.2° | 0.0° |
| C1A | C2A | C3A | H3A | 179.8° | 179.9° |
| C2A | C1A | C12 | C11 | 0.7° | 0.4° |
| C2A | C1A | C12 | C8A | 179.1° | 179.7° |
| C12 | C1A | C2A | C3A | 0.6° | 0.2° |
| C12 | C1A | C2A | H2A | 179.4° | 179.8° |
| C1A | C12 | C11 | C4A | 0.4° | 0.4° |
| C1A | C12 | C11 | C5A | 179.0° | 179.7° |
| C1A | C12 | C11 | C8A | 178.5° | 179.3° |
| C1A | C12 | C8A | C7A | 177.6° | 179.8° |
| C1A | C12 | C8A | H8A | 2.4° | 0.5° |
| C2A | C3A | C4A | H3A | 180.0° | 179.9° |
| C2A | C3A | C4A | C11 | 0.0° | 0.0° |
| C2A | C3A | C4A | H4A | 179.9° | 179.9° |
| H2A | C2A | C3A | C4A | 179.8° | 180.0° |
| H2A | C2A | C3A | H3A | 0.2° | 0.0° |
| C3A | C4A | C11 | H4A | 180.0° | 179.9° |
| C3A | C4A | C11 | C5A | 179.4° | 179.9° |
| C3A | C4A | C11 | C12 | 0.0° | 0.2° |
| H3A | C3A | C4A | C11 | 180.0° | 179.9° |
| H3A | C3A | C4A | H4A | 0.0° | 0.0° |
| C4A | C11 | C5A | C12 | 179.4° | 179.9° |
| C4A | C11 | C5A | C6A | 177.5° | 180.0° |
| C4A | C11 | C5A | H5A | 2.6° | 0.1° |
| C4A | C11 | C12 | C8A | 178.9° | 179.7° |
| H4A | C4A | C11 | C5A | 0.6° | 0.0° |
| H4A | C4A | C11 | C12 | 180.0° | 179.8° |
| C11 | C5A | C6A | H5A | 180.0° | 180.0° |
| C11 | C5A | C6A | C7A | 2.0° | 0.0° |
| C11 | C5A | C6A | H6A | 178.0° | 179.9° |
| C5A | C11 | C12 | C8A | 0.6° | 0.4° |
| C12 | C11 | C5A | C6A | 2.0° | 0.2° |
| C12 | C11 | C5A | H5A | 178.0° | 179.8° |
| C11 | C12 | C8A | C7A | 0.9° | 0.5° |
| C11 | C12 | C8A | H8A | 179.1° | 179.7° |
| C5A | C6A | C7A | H6A | 180.0° | 180.0° |
| C5A | C6A | C7A | C8A | 0.6° | 0.0° |
| C5A | C6A | C7A | H7A | 179.4° | 180.0° |
| H5A | C5A | C6A | C7A | 178.0° | 180.0° |
| H5A | C5A | C6A | H6A | 2.1° | 0.0° |
| C6A | C7A | C8A | H7A | 180.0° | 179.9° |
| C6A | C7A | C8A | C12 | 0.8° | 0.3° |
| C6A | C7A | C8A | H8A | 179.2° | 179.9° |
| H6A | C6A | C7A | C8A | 179.4° | 180.0° |
| H6A | C6A | C7A | H7A | 0.6° | 0.1° |
| C7A | C8A | C12 | H8A | 180.0° | 179.8° |
| H7A | C7A | C8A | C12 | 179.1° | 179.8° |
| H7A | C7A | C8A | H8A | 0.9° | 0.0° |
| C1B | CB2 | HB21 | HB22 | 116.2° | 119.9° |
| CB2 | C1B | C2B | C14 | 179.5° | 179.8° |
| CB2 | C1B | C2B | C3B | 179.7° | 179.9° |
| CB2 | C1B | C2B | H2B | 0.2° | 0.1° |
| CB2 | C1B | C14 | C13 | 179.4° | 179.7° |
| CB2 | C1B | C14 | C8B | 0.1° | 0.5° |
| HB21 | CB2 | C1B | C2B | 143.5° | 30.1° |
| HB21 | CB2 | C1B | C14 | 36.1° | 149.7° |
| HB22 | CB2 | C1B | C2B | 34.0° | 150.1° |
| HB22 | CB2 | C1B | C14 | 145.5° | 29.8° |
| C1B | C2B | C3B | H2B | 180.0° | 180.0° |
| C1B | C2B | C3B | C4B | 0.0° | 0.0° |
| C1B | C2B | C3B | H3B | 180.0° | 180.0° |
| C2B | C1B | C14 | C13 | 1.1° | 0.4° |
| C2B | C1B | C14 | C8B | 179.4° | 179.7° |
| C14 | C1B | C2B | C3B | 0.8° | 0.2° |
| C14 | C1B | C2B | H2B | 179.3° | 179.7° |
| C1B | C14 | C13 | C4B | 0.8° | 0.4° |
| C1B | C14 | C13 | C5B | 179.1° | 179.7° |
| C1B | C14 | C13 | C8B | 179.5° | 179.3° |
| C1B | C14 | C8B | C7B | 179.2° | 179.8° |
| C1B | C14 | C8B | H8B | 0.8° | 0.6° |
| C2B | C3B | C4B | H3B | 180.0° | 179.9° |
| C2B | C3B | C4B | C13 | 0.4° | 0.1° |
| C2B | C3B | C4B | H4B | 179.6° | 180.0° |
| H2B | C2B | C3B | C4B | 179.9° | 179.9° |
| H2B | C2B | C3B | H3B | 0.1° | 0.0° |
| C3B | C4B | C13 | H4B | 180.0° | 179.9° |
| C3B | C4B | C13 | C5B | 179.8° | 179.9° |
| C3B | C4B | C13 | C14 | 0.1° | 0.3° |
| H3B | C3B | C4B | C13 | 179.6° | 180.0° |
| H3B | C3B | C4B | H4B | 0.4° | 0.1° |
| C4B | C13 | C5B | C14 | 179.9° | 179.9° |
| C4B | C13 | C5B | C6B | 179.9° | 180.0° |
| C4B | C13 | C5B | H5B | 0.1° | 0.1° |
| C4B | C13 | C14 | C8B | 179.8° | 179.7° |
| H4B | C4B | C13 | C5B | 0.2° | 0.0° |
| H4B | C4B | C13 | C14 | 179.9° | 179.8° |
| C13 | C5B | C6B | H5B | 180.0° | 179.9° |
| C13 | C5B | C6B | C7B | 0.0° | 0.1° |
| C13 | C5B | C6B | H6B | 180.0° | 180.0° |
| C5B | C13 | C14 | C8B | 0.3° | 0.4° |
| C14 | C13 | C5B | C6B | 0.2° | 0.1° |
| C14 | C13 | C5B | H5B | 179.8° | 179.8° |
| C13 | C14 | C8B | C7B | 0.2° | 0.5° |
| C13 | C14 | C8B | H8B | 179.8° | 179.8° |
| C5B | C6B | C7B | H6B | 180.0° | 179.9° |
| C5B | C6B | C7B | C8B | 0.1° | 0.0° |
| C5B | C6B | C7B | H7B | 179.9° | 180.0° |
| H5B | C5B | C6B | C7B | 180.0° | 180.0° |
| H5B | C5B | C6B | H6B | 0.0° | 0.1° |
| C6B | C7B | C8B | H7B | 180.0° | 180.0° |
| C6B | C7B | C8B | C14 | 0.0° | 0.3° |
| C6B | C7B | C8B | H8B | 180.0° | 180.0° |
| H6B | C6B | C7B | C8B | 179.9° | 180.0° |
| H6B | C6B | C7B | H7B | 0.1° | 0.1° |
| C7B | C8B | C14 | H8B | 180.0° | 179.7° |
| H7B | C7B | C8B | C14 | 180.0° | 179.7° |
| H7B | C7B | C8B | H8B | 0.0° | 0.0° |
