BER
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.49Å | 1.51Å | Aromatic |
| C1 | N1 | doub | 1.34Å | 1.46Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.45Å | Aromatic |
| C2 | C4 | doub | 1.39Å | 1.51Å | Aromatic |
| C2 | C5 | sing | 1.40Å | 1.45Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.45Å | Aromatic |
| N1 | C7 | sing | 1.47Å | 1.55Å | |
| C3 | C8 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C4 | C9 | sing | 1.39Å | 1.45Å | Aromatic |
| C4 | C10 | sing | 1.51Å | 1.55Å | |
| C5 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | C12 | doub | 1.40Å | 1.45Å | Aromatic |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C7 | C10 | sing | 1.52Å | 1.58Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C12 | sing | 1.42Å | 1.47Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C14 | doub | 1.39Å | 1.47Å | Aromatic |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C14 | sing | 1.41Å | 1.47Å | Aromatic |
| C11 | O1 | sing | 1.35Å | 1.38Å | |
| C12 | C15 | sing | 1.41Å | 1.48Å | Aromatic |
| C13 | C16 | doub | 1.36Å | 1.44Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C14 | O2 | sing | 1.35Å | 1.40Å | |
| O1 | C17 | sing | 1.44Å | 1.47Å | |
| C15 | C18 | doub | 1.38Å | 1.48Å | Aromatic |
| C15 | O3 | sing | 1.36Å | 1.43Å | |
| C16 | C18 | sing | 1.40Å | 1.45Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| O2 | C17 | sing | 1.44Å | 1.45Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | O4 | sing | 1.36Å | 1.44Å | |
| O3 | C19 | sing | 1.43Å | 1.47Å | |
| O4 | C20 | sing | 1.43Å | 1.47Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 119.3° | 119.6° |
| C2 | C1 | C3 | 120.5° | 118.8° |
| C1 | C2 | C4 | 119.9° | 118.8° |
| C1 | C2 | C5 | 119.8° | 119.8° |
| N1 | C1 | C3 | 120.2° | 121.6° |
| C1 | N1 | C6 | 119.3° | 121.7° |
| C1 | N1 | C7 | 121.3° | 120.5° |
| C1 | C3 | C8 | 119.9° | 119.0° |
| C1 | C3 | H31 | 120.8° | 120.5° |
| C4 | C2 | C5 | 120.3° | 121.4° |
| C2 | C4 | C9 | 118.8° | 121.5° |
| C2 | C4 | C10 | 121.5° | 118.7° |
| C2 | C5 | C11 | 120.0° | 117.2° |
| C2 | C5 | H51 | 120.8° | 121.4° |
| C6 | N1 | C7 | 119.3° | 117.8° |
| N1 | C6 | C12 | 120.9° | 121.0° |
| N1 | C6 | H61 | 119.4° | 119.5° |
| N1 | C7 | C10 | 116.6° | 111.2° |
| N1 | C7 | H71 | 109.7° | 109.2° |
| N1 | C7 | H72 | 109.7° | 109.2° |
| C8 | C3 | H31 | 119.3° | 120.5° |
| C3 | C8 | C12 | 121.1° | 118.0° |
| C3 | C8 | C13 | 118.6° | 122.2° |
| C9 | C4 | C10 | 119.7° | 119.8° |
| C4 | C9 | C14 | 119.9° | 117.4° |
| C4 | C9 | H91 | 119.4° | 121.3° |
| C4 | C10 | C7 | 113.0° | 109.7° |
| C4 | C10 | H101 | 110.9° | 109.4° |
| C4 | C10 | H102 | 110.9° | 109.4° |
| C11 | C5 | H51 | 119.3° | 121.4° |
| C5 | C11 | C14 | 120.7° | 121.2° |
| C5 | C11 | O1 | 130.9° | 130.0° |
| C12 | C6 | H61 | 119.7° | 119.5° |
| C6 | C12 | C8 | 118.5° | 118.8° |
| C6 | C12 | C15 | 121.0° | 122.0° |
| C10 | C7 | H71 | 109.6° | 109.2° |
| C10 | C7 | H72 | 109.6° | 109.1° |
| C7 | C10 | H101 | 111.0° | 109.5° |
| C7 | C10 | H102 | 111.0° | 109.4° |
| H71 | C7 | H72 | 100.5° | 109.0° |
| C12 | C8 | C13 | 120.2° | 119.8° |
| C8 | C12 | C15 | 120.4° | 119.2° |
| C8 | C13 | C16 | 120.2° | 119.8° |
| C8 | C13 | H131 | 118.8° | 120.1° |
| C14 | C9 | H91 | 120.6° | 121.3° |
| C9 | C14 | C11 | 120.2° | 121.4° |
| C9 | C14 | O2 | 131.5° | 129.9° |
| H101 | C10 | H102 | 99.3° | 109.4° |
| C14 | C11 | O1 | 108.4° | 108.8° |
| C11 | C14 | O2 | 108.3° | 108.7° |
| C11 | O1 | C17 | 106.3° | 105.6° |
| C12 | C15 | C18 | 118.4° | 119.3° |
| C12 | C15 | O3 | 118.6° | 120.3° |
| C16 | C13 | H131 | 120.9° | 120.1° |
| C13 | C16 | C18 | 122.6° | 121.0° |
| C13 | C16 | H161 | 118.0° | 119.5° |
| C14 | O2 | C17 | 105.6° | 105.5° |
| O1 | C17 | O2 | 106.6° | 104.1° |
| O1 | C17 | H171 | 113.3° | 110.5° |
| O1 | C17 | H172 | 113.3° | 110.5° |
| C18 | C15 | O3 | 122.9° | 120.4° |
| C15 | C18 | C16 | 118.1° | 120.8° |
| C15 | C18 | O4 | 121.6° | 119.6° |
| C15 | O3 | C19 | 124.3° | 106.8° |
| C18 | C16 | H161 | 119.4° | 119.5° |
| C16 | C18 | O4 | 120.3° | 119.6° |
| O2 | C17 | H171 | 113.3° | 110.5° |
| O2 | C17 | H172 | 113.2° | 110.5° |
| H171 | C17 | H172 | 97.1° | 110.6° |
| C18 | O4 | C20 | 123.0° | 106.8° |
| O3 | C19 | H191 | 124.3° | 109.5° |
| O3 | C19 | H192 | 106.9° | 109.5° |
| O3 | C19 | H193 | 106.9° | 109.5° |
| O4 | C20 | H201 | 123.0° | 109.4° |
| O4 | C20 | H202 | 107.4° | 109.5° |
| O4 | C20 | H203 | 107.4° | 109.4° |
| H191 | C19 | H192 | 107.0° | 109.4° |
| H191 | C19 | H193 | 107.0° | 109.5° |
| H192 | C19 | H193 | 102.8° | 109.5° |
| H201 | C20 | H202 | 107.5° | 109.5° |
| H201 | C20 | H203 | 107.5° | 109.4° |
| H202 | C20 | H203 | 102.3° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | C3 | 179.2° | 178.9° |
| C1 | C2 | C4 | C5 | 178.2° | 178.4° |
| C2 | C1 | N1 | C6 | 177.7° | 177.8° |
| C2 | C1 | N1 | C7 | 1.5° | 2.7° |
| C2 | C1 | C3 | C8 | 178.2° | 178.7° |
| C2 | C1 | C3 | H31 | 1.8° | 1.4° |
| C1 | C2 | C4 | C9 | 178.9° | 179.3° |
| C1 | C2 | C4 | C10 | 1.0° | 1.5° |
| C1 | C2 | C5 | C11 | 178.7° | 179.6° |
| C1 | C2 | C5 | H51 | 1.2° | 0.5° |
| N1 | C1 | C2 | C4 | 11.9° | 17.1° |
| N1 | C1 | C2 | C5 | 169.9° | 164.5° |
| C1 | N1 | C6 | C7 | 179.2° | 179.6° |
| N1 | C1 | C3 | C8 | 1.0° | 2.4° |
| N1 | C1 | C3 | H31 | 179.0° | 177.5° |
| C1 | N1 | C6 | C12 | 0.7° | 1.7° |
| C1 | N1 | C6 | H61 | 179.3° | 178.3° |
| C1 | N1 | C7 | C10 | 25.0° | 37.9° |
| C1 | N1 | C7 | H71 | 100.2° | 158.4° |
| C1 | N1 | C7 | H72 | 150.2° | 82.5° |
| C3 | C1 | C2 | C4 | 167.3° | 164.0° |
| C3 | C1 | C2 | C5 | 10.9° | 14.5° |
| C3 | C1 | N1 | C6 | 1.5° | 3.3° |
| C3 | C1 | N1 | C7 | 179.3° | 176.3° |
| C1 | C3 | C8 | H31 | 180.0° | 179.9° |
| C1 | C3 | C8 | C12 | 0.4° | 0.0° |
| C1 | C3 | C8 | C13 | 179.9° | 179.7° |
| C2 | C4 | C9 | C10 | 179.9° | 179.2° |
| C4 | C2 | C5 | C11 | 0.5° | 2.0° |
| C4 | C2 | C5 | H51 | 179.4° | 177.9° |
| C2 | C4 | C10 | C7 | 21.4° | 35.5° |
| C2 | C4 | C9 | C14 | 0.5° | 1.1° |
| C2 | C4 | C9 | H91 | 179.5° | 179.0° |
| C2 | C4 | C10 | H101 | 103.9° | 84.6° |
| C2 | C4 | C10 | H102 | 146.7° | 155.6° |
| C5 | C2 | C4 | C9 | 0.7° | 2.3° |
| C5 | C2 | C4 | C10 | 179.2° | 176.9° |
| C2 | C5 | C11 | H51 | 180.0° | 179.9° |
| C2 | C5 | C11 | C14 | 0.1° | 0.6° |
| C2 | C5 | C11 | O1 | 179.8° | 179.6° |
| N1 | C6 | C12 | H61 | 180.0° | 179.9° |
| C6 | N1 | C7 | C10 | 154.2° | 142.5° |
| C6 | N1 | C7 | H71 | 80.6° | 22.0° |
| C6 | N1 | C7 | H72 | 29.0° | 97.1° |
| N1 | C6 | C12 | C8 | 0.7° | 0.7° |
| N1 | C6 | C12 | C15 | 179.4° | 179.7° |
| N1 | C7 | C10 | C4 | 33.4° | 52.3° |
| C7 | N1 | C6 | C12 | 179.9° | 177.9° |
| C7 | N1 | C6 | H61 | 0.1° | 2.2° |
| N1 | C7 | C10 | H71 | 125.3° | 120.5° |
| N1 | C7 | C10 | H72 | 125.3° | 120.5° |
| N1 | C7 | H71 | H72 | 115.5° | 119.2° |
| N1 | C7 | C10 | H101 | 91.9° | 67.8° |
| N1 | C7 | C10 | H102 | 158.7° | 172.3° |
| C3 | C8 | C12 | C6 | 1.2° | 1.5° |
| C3 | C8 | C12 | C13 | 179.5° | 179.7° |
| C3 | C8 | C12 | C15 | 178.9° | 179.0° |
| C3 | C8 | C13 | C16 | 179.3° | 179.0° |
| C3 | C8 | C13 | H131 | 0.7° | 1.0° |
| H31 | C3 | C8 | C12 | 179.7° | 179.9° |
| H31 | C3 | C8 | C13 | 0.1° | 0.3° |
| C9 | C4 | C10 | C7 | 158.7° | 145.3° |
| C4 | C9 | C14 | H91 | 180.0° | 180.0° |
| C9 | C4 | C10 | H101 | 76.0° | 94.6° |
| C9 | C4 | C10 | H102 | 33.4° | 25.2° |
| C4 | C9 | C14 | C11 | 0.1° | 0.4° |
| C4 | C9 | C14 | O2 | 179.9° | 179.9° |
| C4 | C10 | C7 | H101 | 125.3° | 120.1° |
| C4 | C10 | C7 | H102 | 125.3° | 120.0° |
| C4 | C10 | C7 | H71 | 91.9° | 172.7° |
| C4 | C10 | C7 | H72 | 158.7° | 68.2° |
| C10 | C4 | C9 | C14 | 179.4° | 178.2° |
| C10 | C4 | C9 | H91 | 0.6° | 1.8° |
| C4 | C10 | H101 | H102 | 116.8° | 119.9° |
| C5 | C11 | C14 | C9 | 0.1° | 0.6° |
| C5 | C11 | C14 | O1 | 179.7° | 179.9° |
| C5 | C11 | C14 | O2 | 179.9° | 179.6° |
| C5 | C11 | O1 | C17 | 166.9° | 163.7° |
| H51 | C5 | C11 | C14 | 179.9° | 179.4° |
| H51 | C5 | C11 | O1 | 0.2° | 0.5° |
| C6 | C12 | C8 | C15 | 179.9° | 179.5° |
| C6 | C12 | C8 | C13 | 179.3° | 178.8° |
| C6 | C12 | C15 | C18 | 179.6° | 179.3° |
| C6 | C12 | C15 | O3 | 0.7° | 1.0° |
| H61 | C6 | C12 | C8 | 179.4° | 179.3° |
| H61 | C6 | C12 | C15 | 0.6° | 0.2° |
| C10 | C7 | H71 | H72 | 115.3° | 119.1° |
| C7 | C10 | H101 | H102 | 116.8° | 119.9° |
| H71 | C7 | C10 | H101 | 142.9° | 52.6° |
| H71 | C7 | C10 | H102 | 33.4° | 67.2° |
| H72 | C7 | C10 | H101 | 33.4° | 171.7° |
| H72 | C7 | C10 | H102 | 76.0° | 51.8° |
| C12 | C8 | C13 | C16 | 0.2° | 0.7° |
| C12 | C8 | C13 | H131 | 179.8° | 179.3° |
| C8 | C12 | C15 | C18 | 0.3° | 0.2° |
| C8 | C12 | C15 | O3 | 179.4° | 179.5° |
| C13 | C8 | C12 | C15 | 0.6° | 0.8° |
| C8 | C13 | C16 | H131 | 180.0° | 180.0° |
| C8 | C13 | C16 | C18 | 0.5° | 0.0° |
| C8 | C13 | C16 | H161 | 179.5° | 180.0° |
| C9 | C14 | C11 | O2 | 180.0° | 179.7° |
| C9 | C14 | C11 | O1 | 179.6° | 179.2° |
| C9 | C14 | O2 | C17 | 166.4° | 162.8° |
| H91 | C9 | C14 | C11 | 180.0° | 179.6° |
| H91 | C9 | C14 | O2 | 0.0° | 0.1° |
| C14 | C11 | O1 | C17 | 12.8° | 16.2° |
| C11 | C14 | O2 | C17 | 13.6° | 16.9° |
| O1 | C11 | C14 | O2 | 0.4° | 0.5° |
| C11 | O1 | C17 | O2 | 21.3° | 25.9° |
| C11 | O1 | C17 | H171 | 104.0° | 92.8° |
| C11 | O1 | C17 | H172 | 146.6° | 144.5° |
| C12 | C15 | C18 | O3 | 179.7° | 179.7° |
| C12 | C15 | C18 | C16 | 0.3° | 0.4° |
| C12 | C15 | C18 | O4 | 179.8° | 179.9° |
| C12 | C15 | O3 | C19 | 179.9° | 90.0° |
| C13 | C16 | C18 | C15 | 0.8° | 0.5° |
| C13 | C16 | C18 | H161 | 180.0° | 180.0° |
| C13 | C16 | C18 | O4 | 179.7° | 179.8° |
| H131 | C13 | C16 | C18 | 179.5° | 179.9° |
| H131 | C13 | C16 | H161 | 0.5° | 0.0° |
| C14 | O2 | C17 | O1 | 21.3° | 26.1° |
| C14 | O2 | C17 | H171 | 104.0° | 92.4° |
| C14 | O2 | C17 | H172 | 146.7° | 144.8° |
| O1 | C17 | O2 | H171 | 125.3° | 118.6° |
| O1 | C17 | O2 | H172 | 125.3° | 118.7° |
| O1 | C17 | H171 | H172 | 119.2° | 122.7° |
| C15 | C18 | C16 | O4 | 179.5° | 179.7° |
| C15 | C18 | C16 | H161 | 179.2° | 179.5° |
| C18 | C15 | O3 | C19 | 0.2° | 90.2° |
| C15 | C18 | O4 | C20 | 179.7° | 179.7° |
| O3 | C15 | C18 | C16 | 180.0° | 179.8° |
| O3 | C15 | C18 | O4 | 0.5° | 0.1° |
| C15 | O3 | C19 | H191 | 180.0° | 180.0° |
| C15 | O3 | C19 | H192 | 54.8° | 60.0° |
| C15 | O3 | C19 | H193 | 54.7° | 60.0° |
| C16 | C18 | O4 | C20 | 0.2° | 0.0° |
| H161 | C16 | C18 | O4 | 0.3° | 0.2° |
| O2 | C17 | H171 | H172 | 119.1° | 122.7° |
| C18 | O4 | C20 | H201 | 180.0° | 180.0° |
| C18 | O4 | C20 | H202 | 54.7° | 60.0° |
| C18 | O4 | C20 | H203 | 54.7° | 60.1° |
| O3 | C19 | H191 | H192 | 125.2° | 120.0° |
| O3 | C19 | H191 | H193 | 125.2° | 120.0° |
| O3 | C19 | H192 | H193 | 112.4° | 120.0° |
| O4 | C20 | H201 | H202 | 125.3° | 120.0° |
| O4 | C20 | H201 | H203 | 125.2° | 119.9° |
| O4 | C20 | H202 | H203 | 112.9° | 120.0° |
| H191 | C19 | H192 | H193 | 112.5° | 120.0° |
| H201 | C20 | H202 | H203 | 113.0° | 120.0° |
