BDM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.33Å | 1.32Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.03Å | |
| C2 | N2 | sing | 1.38Å | 1.32Å | |
| C2 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| N2 | HN21 | sing | 0.97Å | 1.03Å | |
| N2 | HN22 | sing | 0.97Å | 1.03Å | |
| N3 | C4 | sing | 1.33Å | 1.32Å | Aromatic |
| C4 | N4 | sing | 1.39Å | 1.33Å | |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.03Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | H6 | sing | 1.08Å | 1.09Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.07Å | |
| C10 | O10 | sing | 1.36Å | 1.38Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| O10 | C15 | sing | 1.43Å | 1.43Å | |
| C11 | BR11 | sing | 1.89Å | 1.93Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O12 | sing | 1.36Å | 1.37Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| O12 | C14 | sing | 1.43Å | 1.43Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.09Å | |
| C15 | H152 | sing | 1.09Å | 1.08Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | C21 | sing | 1.51Å | 1.56Å | |
| C18 | H18 | sing | 1.09Å | 1.11Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C20 | C22 | sing | 1.51Å | 1.54Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | OXV | doub | 1.28Å | 1.25Å | |
| C21 | OXW | sing | 1.28Å | 1.24Å | |
| C22 | OX5 | doub | 1.27Å | 1.25Å | |
| C22 | OX6 | sing | 1.27Å | 1.25Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 117.3° | 120.9° |
| C2 | N1 | HN1 | 118.4° | 119.5° |
| N1 | C2 | N2 | 118.0° | 119.2° |
| N1 | C2 | N3 | 126.6° | 121.7° |
| C6 | N1 | HN1 | 122.3° | 119.6° |
| N1 | C6 | C5 | 120.7° | 119.3° |
| N1 | C6 | H6 | 120.1° | 120.4° |
| N2 | C2 | N3 | 115.3° | 119.2° |
| C2 | N2 | HN21 | 116.6° | 120.0° |
| C2 | N2 | HN22 | 116.6° | 120.0° |
| C2 | N3 | C4 | 117.6° | 120.6° |
| HN21 | N2 | HN22 | 126.8° | 120.0° |
| N3 | C4 | N4 | 117.0° | 120.5° |
| N3 | C4 | C5 | 120.8° | 119.1° |
| N4 | C4 | C5 | 122.0° | 120.5° |
| C4 | N4 | HN41 | 115.7° | 120.0° |
| C4 | N4 | HN42 | 114.9° | 120.1° |
| C4 | C5 | C6 | 115.7° | 118.4° |
| C4 | C5 | C7 | 123.6° | 120.8° |
| HN41 | N4 | HN42 | 127.0° | 119.9° |
| C6 | C5 | C7 | 120.5° | 120.8° |
| C5 | C6 | H6 | 119.2° | 120.3° |
| C5 | C7 | C8 | 117.4° | 109.5° |
| C5 | C7 | H71 | 108.5° | 109.5° |
| C5 | C7 | H72 | 109.8° | 109.4° |
| C8 | C7 | H71 | 108.2° | 109.5° |
| C8 | C7 | H72 | 107.4° | 109.5° |
| C7 | C8 | C9 | 132.1° | 119.9° |
| C7 | C8 | C13 | 108.2° | 119.9° |
| H71 | C7 | H72 | 104.8° | 109.5° |
| C9 | C8 | C13 | 119.6° | 120.2° |
| C8 | C9 | C10 | 119.5° | 120.0° |
| C8 | C9 | H9 | 122.4° | 120.0° |
| C8 | C13 | C12 | 120.7° | 120.1° |
| C8 | C13 | H13 | 119.2° | 120.0° |
| C10 | C9 | H9 | 117.8° | 120.0° |
| C9 | C10 | O10 | 128.1° | 120.0° |
| C9 | C10 | C11 | 119.5° | 120.0° |
| O10 | C10 | C11 | 112.4° | 120.0° |
| C10 | O10 | C15 | 123.8° | 106.8° |
| C10 | C11 | BR11 | 121.1° | 120.1° |
| C10 | C11 | C12 | 120.0° | 119.9° |
| O10 | C15 | C16 | 107.9° | 109.5° |
| O10 | C15 | H151 | 111.8° | 109.4° |
| O10 | C15 | H152 | 109.0° | 109.5° |
| BR11 | C11 | C12 | 118.9° | 120.0° |
| C11 | C12 | O12 | 119.8° | 120.0° |
| C11 | C12 | C13 | 120.3° | 119.9° |
| O12 | C12 | C13 | 119.9° | 120.1° |
| C12 | O12 | C14 | 110.9° | 106.8° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| O12 | C14 | H141 | 110.8° | 109.5° |
| O12 | C14 | H142 | 111.3° | 109.4° |
| O12 | C14 | H143 | 109.9° | 109.5° |
| H141 | C14 | H142 | 107.3° | 109.4° |
| H141 | C14 | H143 | 108.9° | 109.5° |
| H142 | C14 | H143 | 108.5° | 109.5° |
| C16 | C15 | H151 | 112.8° | 109.5° |
| C16 | C15 | H152 | 113.0° | 109.5° |
| C15 | C16 | C17 | 113.8° | 109.4° |
| C15 | C16 | H161 | 108.7° | 109.5° |
| C15 | C16 | H162 | 110.1° | 109.4° |
| H151 | C15 | H152 | 102.2° | 109.5° |
| C17 | C16 | H161 | 111.1° | 109.5° |
| C17 | C16 | H162 | 108.3° | 109.5° |
| C16 | C17 | C18 | 114.3° | 109.4° |
| C16 | C17 | H171 | 111.4° | 109.5° |
| C16 | C17 | H172 | 108.9° | 109.5° |
| H161 | C16 | H162 | 104.5° | 109.4° |
| C18 | C17 | H171 | 108.7° | 109.5° |
| C18 | C17 | H172 | 108.8° | 109.4° |
| C17 | C18 | C19 | 103.8° | 109.5° |
| C17 | C18 | C21 | 113.6° | 109.5° |
| C17 | C18 | H18 | 109.8° | 109.5° |
| H171 | C17 | H172 | 104.1° | 109.5° |
| C19 | C18 | C21 | 113.9° | 109.4° |
| C19 | C18 | H18 | 108.0° | 109.5° |
| C18 | C19 | C20 | 111.1° | 109.5° |
| C18 | C19 | H191 | 109.0° | 109.4° |
| C18 | C19 | H192 | 110.6° | 109.4° |
| C21 | C18 | H18 | 107.7° | 109.5° |
| C18 | C21 | OXV | 119.9° | 120.0° |
| C18 | C21 | OXW | 118.1° | 120.0° |
| C20 | C19 | H191 | 109.3° | 109.5° |
| C20 | C19 | H192 | 110.6° | 109.5° |
| C19 | C20 | C22 | 118.2° | 109.4° |
| C19 | C20 | H201 | 109.4° | 109.4° |
| C19 | C20 | H202 | 108.8° | 109.5° |
| H191 | C19 | H192 | 106.1° | 109.5° |
| C22 | C20 | H201 | 107.8° | 109.5° |
| C22 | C20 | H202 | 106.6° | 109.5° |
| C20 | C22 | OX5 | 119.7° | 120.0° |
| C20 | C22 | OX6 | 119.2° | 119.9° |
| H201 | C20 | H202 | 105.3° | 109.5° |
| OXV | C21 | OXW | 121.8° | 120.0° |
| OX5 | C22 | OX6 | 121.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 163.9° | 180.0° |
| N1 | C2 | N2 | N3 | 177.0° | 180.0° |
| N1 | C2 | N2 | HN21 | 1.5° | 0.0° |
| N1 | C2 | N2 | HN22 | 178.4° | 180.0° |
| N1 | C2 | N3 | C4 | 7.2° | 0.2° |
| C2 | N1 | C6 | C5 | 0.8° | 0.0° |
| C2 | N1 | C6 | H6 | 177.9° | 180.0° |
| C6 | N1 | C2 | N2 | 168.7° | 180.0° |
| C6 | N1 | C2 | N3 | 7.9° | 0.1° |
| N1 | C6 | C5 | C4 | 8.7° | 0.2° |
| N1 | C6 | C5 | H6 | 178.7° | 180.0° |
| N1 | C6 | C5 | C7 | 167.4° | 180.0° |
| HN1 | N1 | C2 | N2 | 26.7° | 0.0° |
| HN1 | N1 | C2 | N3 | 156.7° | 179.9° |
| HN1 | N1 | C6 | C5 | 164.7° | 180.0° |
| HN1 | N1 | C6 | H6 | 14.0° | 0.0° |
| C2 | N2 | HN21 | HN22 | 179.9° | 179.9° |
| N2 | C2 | N3 | C4 | 169.4° | 179.8° |
| N3 | C2 | N2 | HN21 | 178.4° | 179.9° |
| N3 | C2 | N2 | HN22 | 1.5° | 0.0° |
| C2 | N3 | C4 | N4 | 174.0° | 180.0° |
| C2 | N3 | C4 | C5 | 2.1° | 0.5° |
| N3 | C4 | N4 | C5 | 176.0° | 179.5° |
| N3 | C4 | N4 | HN41 | 169.4° | 0.0° |
| N3 | C4 | N4 | HN42 | 5.7° | 180.0° |
| N3 | C4 | C5 | C6 | 9.4° | 0.5° |
| N3 | C4 | C5 | C7 | 166.6° | 179.8° |
| C4 | N4 | HN41 | HN42 | 161.3° | 179.9° |
| N4 | C4 | C5 | C6 | 166.4° | 180.0° |
| N4 | C4 | C5 | C7 | 17.6° | 0.3° |
| C5 | C4 | N4 | HN41 | 6.6° | 179.5° |
| C5 | C4 | N4 | HN42 | 170.2° | 0.4° |
| C4 | C5 | C6 | C7 | 176.1° | 179.7° |
| C4 | C5 | C6 | H6 | 170.0° | 179.8° |
| C4 | C5 | C7 | C8 | 158.3° | 84.7° |
| C4 | C5 | C7 | H71 | 78.6° | 35.3° |
| C4 | C5 | C7 | H72 | 35.3° | 155.3° |
| C6 | C5 | C7 | C8 | 17.4° | 95.0° |
| C6 | C5 | C7 | H71 | 105.6° | 145.0° |
| C6 | C5 | C7 | H72 | 140.4° | 25.0° |
| C7 | C5 | C6 | H6 | 13.9° | 0.1° |
| C5 | C7 | C8 | H71 | 123.2° | 120.0° |
| C5 | C7 | C8 | H72 | 124.2° | 120.0° |
| C5 | C7 | H71 | H72 | 117.2° | 120.0° |
| C5 | C7 | C8 | C9 | 57.4° | 90.0° |
| C5 | C7 | C8 | C13 | 126.5° | 90.0° |
| C8 | C7 | H71 | H72 | 114.4° | 120.0° |
| C7 | C8 | C9 | C13 | 175.7° | 180.0° |
| C7 | C8 | C9 | C10 | 176.8° | 180.0° |
| C7 | C8 | C9 | H9 | 3.0° | 0.0° |
| C7 | C8 | C13 | C12 | 180.0° | 180.0° |
| C7 | C8 | C13 | H13 | 1.1° | 0.0° |
| H71 | C7 | C8 | C9 | 179.4° | 30.0° |
| H71 | C7 | C8 | C13 | 3.3° | 150.0° |
| H72 | C7 | C8 | C9 | 66.8° | 150.0° |
| H72 | C7 | C8 | C13 | 109.3° | 30.0° |
| C8 | C9 | C10 | H9 | 174.1° | 180.0° |
| C8 | C9 | C10 | O10 | 174.3° | 180.0° |
| C8 | C9 | C10 | C11 | 3.8° | 0.3° |
| C9 | C8 | C13 | C12 | 3.4° | 0.0° |
| C9 | C8 | C13 | H13 | 177.7° | 180.0° |
| C13 | C8 | C9 | C10 | 1.1° | 0.0° |
| C13 | C8 | C9 | H9 | 172.7° | 180.0° |
| C8 | C13 | C12 | C11 | 0.8° | 0.3° |
| C8 | C13 | C12 | O12 | 179.8° | 180.0° |
| C8 | C13 | C12 | H13 | 178.9° | 180.0° |
| C9 | C10 | O10 | C11 | 178.2° | 179.7° |
| C9 | C10 | O10 | C15 | 16.3° | 0.0° |
| C9 | C10 | C11 | BR11 | 175.0° | 180.0° |
| C9 | C10 | C11 | C12 | 6.4° | 0.5° |
| H9 | C9 | C10 | O10 | 0.2° | 0.0° |
| H9 | C9 | C10 | C11 | 177.9° | 179.7° |
| O10 | C10 | C11 | BR11 | 6.7° | 0.3° |
| O10 | C10 | C11 | C12 | 172.0° | 179.8° |
| C10 | O10 | C15 | C16 | 166.8° | 180.0° |
| C10 | O10 | C15 | H151 | 42.1° | 60.0° |
| C10 | O10 | C15 | H152 | 70.1° | 60.0° |
| C11 | C10 | O10 | C15 | 165.5° | 179.7° |
| C10 | C11 | BR11 | C12 | 178.7° | 179.5° |
| C10 | C11 | C12 | O12 | 175.2° | 179.7° |
| C10 | C11 | C12 | C13 | 4.1° | 0.5° |
| O10 | C15 | C16 | H151 | 124.0° | 120.0° |
| O10 | C15 | C16 | H152 | 120.7° | 120.0° |
| O10 | C15 | H151 | H152 | 116.5° | 120.0° |
| O10 | C15 | C16 | C17 | 155.6° | 180.0° |
| O10 | C15 | C16 | H161 | 80.0° | 59.9° |
| O10 | C15 | C16 | H162 | 33.8° | 60.0° |
| BR11 | C11 | C12 | O12 | 3.5° | 0.2° |
| BR11 | C11 | C12 | C13 | 177.2° | 180.0° |
| C11 | C12 | O12 | C13 | 179.4° | 179.8° |
| C11 | C12 | O12 | C14 | 98.7° | 179.7° |
| C11 | C12 | C13 | H13 | 179.7° | 179.7° |
| O12 | C12 | C13 | H13 | 1.0° | 0.0° |
| C12 | O12 | C14 | H141 | 58.4° | 180.0° |
| C12 | O12 | C14 | H142 | 60.9° | 60.0° |
| C12 | O12 | C14 | H143 | 178.8° | 60.0° |
| C13 | C12 | O12 | C14 | 80.7° | 0.0° |
| O12 | C14 | H141 | H142 | 121.7° | 119.9° |
| O12 | C14 | H141 | H143 | 121.0° | 120.0° |
| O12 | C14 | H142 | H143 | 121.1° | 120.1° |
| H141 | C14 | H142 | H143 | 117.5° | 120.0° |
| C16 | C15 | H151 | H152 | 121.6° | 120.1° |
| C15 | C16 | C17 | H161 | 123.1° | 120.0° |
| C15 | C16 | C17 | H162 | 122.8° | 120.0° |
| C15 | C16 | H161 | H162 | 117.5° | 119.9° |
| C15 | C16 | C17 | C18 | 146.2° | 180.0° |
| C15 | C16 | C17 | H171 | 22.4° | 60.0° |
| C15 | C16 | C17 | H172 | 91.9° | 60.0° |
| H151 | C15 | C16 | C17 | 31.6° | 60.0° |
| H151 | C15 | C16 | H161 | 156.0° | 179.9° |
| H151 | C15 | C16 | H162 | 90.2° | 60.0° |
| H152 | C15 | C16 | C17 | 83.7° | 60.1° |
| H152 | C15 | C16 | H161 | 40.6° | 60.0° |
| H152 | C15 | C16 | H162 | 154.5° | 179.9° |
| C17 | C16 | H161 | H162 | 116.5° | 120.0° |
| C16 | C17 | C18 | H171 | 125.2° | 120.0° |
| C16 | C17 | C18 | H172 | 121.9° | 120.0° |
| C16 | C17 | H171 | H172 | 117.2° | 120.0° |
| C16 | C17 | C18 | C19 | 157.7° | 175.0° |
| C16 | C17 | C18 | C21 | 78.1° | 65.0° |
| C16 | C17 | C18 | H18 | 42.4° | 55.0° |
| H161 | C16 | C17 | C18 | 23.1° | 60.0° |
| H161 | C16 | C17 | H171 | 100.7° | 180.0° |
| H161 | C16 | C17 | H172 | 145.0° | 60.0° |
| H162 | C16 | C17 | C18 | 91.1° | 60.0° |
| H162 | C16 | C17 | H171 | 145.1° | 60.0° |
| H162 | C16 | C17 | H172 | 30.8° | 180.0° |
| C18 | C17 | H171 | H172 | 115.9° | 120.0° |
| C17 | C18 | C19 | C21 | 124.0° | 120.0° |
| C17 | C18 | C19 | H18 | 116.5° | 120.0° |
| C17 | C18 | C21 | H18 | 121.8° | 120.0° |
| C17 | C18 | C19 | C20 | 50.3° | 175.0° |
| C17 | C18 | C19 | H191 | 70.2° | 55.0° |
| C17 | C18 | C19 | H192 | 173.5° | 65.0° |
| C17 | C18 | C21 | OXV | 153.0° | 120.0° |
| C17 | C18 | C21 | OXW | 32.8° | 60.0° |
| H171 | C17 | C18 | C19 | 77.1° | 55.0° |
| H171 | C17 | C18 | C21 | 47.1° | 175.0° |
| H171 | C17 | C18 | H18 | 167.7° | 65.0° |
| H172 | C17 | C18 | C19 | 35.7° | 65.0° |
| H172 | C17 | C18 | C21 | 159.9° | 55.0° |
| H172 | C17 | C18 | H18 | 79.5° | 175.0° |
| C19 | C18 | C21 | H18 | 119.7° | 120.0° |
| C18 | C19 | C20 | H191 | 120.4° | 120.0° |
| C18 | C19 | C20 | H192 | 123.2° | 120.0° |
| C18 | C19 | H191 | H192 | 119.1° | 119.9° |
| C18 | C19 | C20 | C22 | 173.2° | 180.0° |
| C18 | C19 | C20 | H201 | 63.0° | 60.0° |
| C18 | C19 | C20 | H202 | 51.5° | 60.0° |
| C19 | C18 | C21 | OXV | 88.5° | 120.0° |
| C19 | C18 | C21 | OXW | 85.8° | 60.1° |
| C21 | C18 | C19 | C20 | 174.3° | 65.0° |
| C21 | C18 | C19 | H191 | 53.8° | 175.0° |
| C21 | C18 | C19 | H192 | 62.5° | 55.0° |
| C18 | C21 | OXV | OXW | 174.0° | 179.9° |
| H18 | C18 | C19 | C20 | 66.2° | 55.0° |
| H18 | C18 | C19 | H191 | 173.2° | 65.0° |
| H18 | C18 | C19 | H192 | 57.0° | 175.0° |
| H18 | C18 | C21 | OXV | 31.2° | 0.1° |
| H18 | C18 | C21 | OXW | 154.6° | 180.0° |
| C20 | C19 | H191 | H192 | 119.3° | 120.1° |
| C19 | C20 | C22 | H201 | 124.5° | 119.9° |
| C19 | C20 | C22 | H202 | 122.8° | 120.0° |
| C19 | C20 | H201 | H202 | 116.8° | 120.0° |
| C19 | C20 | C22 | OX5 | 27.0° | 0.0° |
| C19 | C20 | C22 | OX6 | 155.7° | 180.0° |
| H191 | C19 | C20 | C22 | 52.9° | 60.0° |
| H191 | C19 | C20 | H201 | 176.6° | 180.0° |
| H191 | C19 | C20 | H202 | 68.8° | 60.0° |
| H192 | C19 | C20 | C22 | 63.6° | 60.0° |
| H192 | C19 | C20 | H201 | 60.2° | 60.0° |
| H192 | C19 | C20 | H202 | 174.7° | 180.0° |
| C22 | C20 | H201 | H202 | 113.6° | 120.1° |
| C20 | C22 | OX5 | OX6 | 177.2° | 180.0° |
| H201 | C20 | C22 | OX5 | 151.6° | 120.0° |
| H201 | C20 | C22 | OX6 | 31.2° | 60.0° |
| H202 | C20 | C22 | OX5 | 95.8° | 120.0° |
| H202 | C20 | C22 | OX6 | 81.5° | 60.0° |
