3BM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.39Å | 1.42Å | Aromatic |
| C01 | N07 | sing | 1.40Å | 1.42Å | |
| C01 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | C04 | doub | 1.38Å | 1.42Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| I23 | C04 | sing | 2.10Å | 2.06Å | |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | CL24 | sing | 1.74Å | 1.72Å | |
| C08 | N07 | sing | 1.39Å | 1.39Å | |
| N07 | HN07 | sing | 0.97Å | 1.00Å | |
| C13 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C09 | doub | 1.40Å | 1.41Å | Aromatic |
| C09 | C14 | sing | 1.47Å | 1.49Å | |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| F26 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | F25 | sing | 1.35Å | 1.35Å | |
| N15 | C14 | sing | 1.35Å | 1.37Å | |
| C14 | O16 | doub | 1.22Å | 1.23Å | |
| N15 | O17 | sing | 1.42Å | 1.43Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| O17 | C18 | sing | 1.43Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | O21 | sing | 1.43Å | 1.45Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | O22 | sing | 1.43Å | 1.43Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | N07 | 123.7° | 120.1° |
| C02 | C01 | C06 | 118.0° | 119.8° |
| C01 | C02 | C03 | 121.5° | 119.9° |
| C01 | C02 | H02 | 119.2° | 120.0° |
| N07 | C01 | C06 | 118.4° | 120.1° |
| C01 | N07 | C08 | 131.8° | 120.0° |
| C01 | N07 | HN07 | 114.1° | 120.1° |
| C01 | C06 | C05 | 121.9° | 119.9° |
| C01 | C06 | CL24 | 120.0° | 120.1° |
| C03 | C02 | H02 | 119.3° | 120.0° |
| C02 | C03 | C04 | 118.1° | 120.1° |
| C02 | C03 | H03 | 121.0° | 119.9° |
| C04 | C03 | H03 | 121.0° | 120.0° |
| C03 | C04 | I23 | 119.3° | 119.9° |
| C03 | C04 | C05 | 121.2° | 120.1° |
| I23 | C04 | C05 | 119.3° | 120.0° |
| C04 | C05 | C06 | 119.2° | 120.1° |
| C04 | C05 | H05 | 120.4° | 120.0° |
| C06 | C05 | H05 | 120.4° | 119.9° |
| C05 | C06 | CL24 | 118.1° | 120.0° |
| C08 | N07 | HN07 | 114.1° | 119.9° |
| N07 | C08 | C13 | 121.7° | 120.2° |
| N07 | C08 | C09 | 120.5° | 120.2° |
| C13 | C08 | C09 | 117.8° | 119.6° |
| C08 | C13 | C12 | 120.9° | 120.0° |
| C08 | C13 | F25 | 121.0° | 120.0° |
| C08 | C09 | C10 | 120.6° | 119.7° |
| C08 | C09 | C14 | 120.5° | 120.1° |
| C10 | C09 | C14 | 118.7° | 120.2° |
| C09 | C10 | C11 | 120.4° | 120.0° |
| C09 | C10 | H10 | 119.8° | 120.0° |
| C09 | C14 | N15 | 116.6° | 120.0° |
| C09 | C14 | O16 | 119.7° | 120.0° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| C10 | C11 | C12 | 119.2° | 120.4° |
| C10 | C11 | H11 | 120.4° | 119.9° |
| C12 | C11 | H11 | 120.4° | 119.8° |
| C11 | C12 | F26 | 119.1° | 119.9° |
| C11 | C12 | C13 | 121.1° | 120.3° |
| F26 | C12 | C13 | 119.7° | 119.8° |
| C12 | C13 | F25 | 118.0° | 120.0° |
| N15 | C14 | O16 | 123.5° | 120.0° |
| C14 | N15 | O17 | 116.7° | 120.0° |
| C14 | N15 | HN15 | 121.7° | 120.0° |
| O17 | N15 | HN15 | 121.7° | 120.0° |
| N15 | O17 | C18 | 111.0° | 114.0° |
| O17 | C18 | C19 | 109.1° | 109.5° |
| O17 | C18 | H18 | 109.6° | 109.4° |
| O17 | C18 | H18A | 109.6° | 109.4° |
| C19 | C18 | H18 | 109.6° | 109.5° |
| C19 | C18 | H18A | 109.7° | 109.5° |
| C18 | C19 | C20 | 111.3° | 109.5° |
| C18 | C19 | O21 | 110.4° | 109.4° |
| C18 | C19 | H19 | 107.0° | 109.4° |
| H18 | C18 | H18A | 109.2° | 109.5° |
| C20 | C19 | O21 | 107.5° | 109.5° |
| C20 | C19 | H19 | 109.9° | 109.5° |
| C19 | C20 | O22 | 108.0° | 109.4° |
| C19 | C20 | H20 | 110.0° | 109.5° |
| C19 | C20 | H20A | 110.3° | 109.5° |
| O21 | C19 | H19 | 110.8° | 109.5° |
| C19 | O21 | HO21 | 109.5° | 114.0° |
| O22 | C20 | H20 | 109.9° | 109.4° |
| O22 | C20 | H20A | 110.3° | 109.5° |
| C20 | O22 | HO22 | 109.5° | 114.0° |
| H20 | C20 | H20A | 108.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | N07 | C06 | 179.4° | 179.7° |
| C01 | C02 | C03 | H02 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 2.1° | 0.1° |
| C01 | C02 | C03 | H03 | 177.9° | 179.9° |
| C02 | C01 | C06 | C05 | 0.8° | 0.5° |
| C02 | C01 | C06 | CL24 | 177.6° | 179.7° |
| C02 | C01 | N07 | C08 | 1.1° | 6.3° |
| C02 | C01 | N07 | HN07 | 178.9° | 173.8° |
| N07 | C01 | C02 | C03 | 178.6° | 180.0° |
| N07 | C01 | C02 | H02 | 1.4° | 0.1° |
| N07 | C01 | C06 | C05 | 178.6° | 179.8° |
| N07 | C01 | C06 | CL24 | 1.8° | 0.0° |
| C01 | N07 | C08 | HN07 | 180.0° | 180.0° |
| C01 | N07 | C08 | C13 | 47.6° | 97.1° |
| C01 | N07 | C08 | C09 | 129.5° | 83.2° |
| C06 | C01 | C02 | C03 | 0.8° | 0.3° |
| C06 | C01 | C02 | H02 | 179.2° | 179.8° |
| C01 | C06 | C05 | C04 | 2.1° | 0.5° |
| C01 | C06 | C05 | CL24 | 176.8° | 179.8° |
| C01 | C06 | C05 | H05 | 177.9° | 179.7° |
| C06 | C01 | N07 | C08 | 178.3° | 173.4° |
| C06 | C01 | N07 | HN07 | 1.7° | 6.5° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | I23 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 3.5° | 0.1° |
| H02 | C02 | C03 | C04 | 177.9° | 180.0° |
| H02 | C02 | C03 | H03 | 2.1° | 0.0° |
| C03 | C04 | I23 | C05 | 176.3° | 180.0° |
| C03 | C04 | C05 | C06 | 3.5° | 0.3° |
| C03 | C04 | C05 | H05 | 176.5° | 179.9° |
| H03 | C03 | C04 | I23 | 0.3° | 0.0° |
| H03 | C03 | C04 | C05 | 176.5° | 179.9° |
| I23 | C04 | C05 | C06 | 179.8° | 179.7° |
| I23 | C04 | C05 | H05 | 0.2° | 0.1° |
| C04 | C05 | C06 | H05 | 180.0° | 179.8° |
| C04 | C05 | C06 | CL24 | 179.0° | 179.7° |
| H05 | C05 | C06 | CL24 | 1.0° | 0.1° |
| N07 | C08 | C13 | C09 | 177.3° | 179.7° |
| N07 | C08 | C09 | C10 | 176.7° | 180.0° |
| N07 | C08 | C09 | C14 | 9.2° | 0.0° |
| N07 | C08 | C13 | C12 | 176.8° | 179.7° |
| N07 | C08 | C13 | F25 | 0.6° | 0.3° |
| HN07 | N07 | C08 | C13 | 132.4° | 82.8° |
| HN07 | N07 | C08 | C09 | 50.5° | 96.9° |
| C13 | C08 | C09 | C10 | 0.6° | 0.3° |
| C13 | C08 | C09 | C14 | 173.5° | 179.7° |
| C08 | C13 | C12 | C11 | 0.2° | 0.5° |
| C08 | C13 | C12 | F26 | 177.6° | 179.7° |
| C08 | C13 | C12 | F25 | 177.5° | 179.5° |
| C08 | C09 | C10 | C14 | 174.2° | 180.0° |
| C08 | C09 | C10 | C11 | 0.5° | 0.0° |
| C08 | C09 | C10 | H10 | 179.5° | 180.0° |
| C09 | C08 | C13 | C12 | 0.4° | 0.5° |
| C09 | C08 | C13 | F25 | 177.9° | 180.0° |
| C08 | C09 | C14 | N15 | 158.6° | 174.3° |
| C08 | C09 | C14 | O16 | 26.0° | 5.7° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.3° | 0.0° |
| C09 | C10 | C11 | H11 | 179.6° | 180.0° |
| C10 | C09 | C14 | N15 | 27.3° | 5.7° |
| C10 | C09 | C14 | O16 | 148.1° | 174.3° |
| C14 | C09 | C10 | C11 | 173.6° | 180.0° |
| C14 | C09 | C10 | H10 | 6.4° | 0.0° |
| C09 | C14 | N15 | O16 | 175.2° | 180.0° |
| C09 | C14 | N15 | O17 | 179.0° | 180.0° |
| C09 | C14 | N15 | HN15 | 1.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | F26 | 177.7° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.2° |
| H10 | C10 | C11 | C12 | 179.7° | 180.0° |
| H10 | C10 | C11 | H11 | 0.4° | 0.1° |
| C11 | C12 | F26 | C13 | 177.9° | 179.8° |
| C11 | C12 | C13 | F25 | 177.8° | 180.0° |
| H11 | C11 | C12 | F26 | 2.3° | 0.1° |
| H11 | C11 | C12 | C13 | 179.8° | 179.7° |
| F26 | C12 | C13 | F25 | 0.1° | 0.2° |
| C14 | N15 | O17 | HN15 | 180.0° | 180.0° |
| C14 | N15 | O17 | C18 | 61.0° | 180.0° |
| O16 | C14 | N15 | O17 | 3.8° | 0.0° |
| O16 | C14 | N15 | HN15 | 176.2° | 179.9° |
| N15 | O17 | C18 | C19 | 148.3° | 180.0° |
| N15 | O17 | C18 | H18 | 28.3° | 60.0° |
| N15 | O17 | C18 | H18A | 91.6° | 60.0° |
| HN15 | N15 | O17 | C18 | 119.0° | 0.0° |
| O17 | C18 | C19 | H18 | 120.0° | 120.0° |
| O17 | C18 | C19 | H18A | 120.1° | 119.9° |
| O17 | C18 | H18 | H18A | 120.1° | 120.0° |
| O17 | C18 | C19 | C20 | 110.9° | 175.0° |
| O17 | C18 | C19 | O21 | 129.8° | 65.0° |
| O17 | C18 | C19 | H19 | 9.1° | 55.0° |
| C19 | C18 | H18 | H18A | 120.2° | 120.0° |
| C18 | C19 | C20 | O21 | 121.0° | 120.0° |
| C18 | C19 | C20 | H19 | 118.3° | 120.0° |
| C18 | C19 | O21 | H19 | 118.3° | 119.9° |
| C18 | C19 | C20 | O22 | 177.1° | 175.0° |
| C18 | C19 | C20 | H20 | 57.1° | 55.0° |
| C18 | C19 | C20 | H20A | 62.3° | 65.0° |
| C18 | C19 | O21 | HO21 | 90.2° | 60.0° |
| H18 | C18 | C19 | C20 | 9.1° | 55.1° |
| H18 | C18 | C19 | O21 | 110.2° | 175.0° |
| H18 | C18 | C19 | H19 | 129.1° | 65.0° |
| H18A | C18 | C19 | C20 | 129.0° | 65.0° |
| H18A | C18 | C19 | O21 | 9.7° | 55.0° |
| H18A | C18 | C19 | H19 | 111.0° | 174.9° |
| C20 | C19 | O21 | H19 | 120.1° | 120.1° |
| C19 | C20 | O22 | H20 | 120.0° | 120.0° |
| C19 | C20 | O22 | H20A | 120.6° | 120.0° |
| C19 | C20 | H20 | H20A | 120.6° | 120.0° |
| C20 | C19 | O21 | HO21 | 31.4° | 60.0° |
| C19 | C20 | O22 | HO22 | 104.7° | 180.0° |
| O21 | C19 | C20 | O22 | 61.9° | 65.0° |
| O21 | C19 | C20 | H20 | 178.1° | 175.0° |
| O21 | C19 | C20 | H20A | 58.7° | 55.0° |
| H19 | C19 | C20 | O22 | 58.8° | 55.0° |
| H19 | C19 | C20 | H20 | 61.2° | 64.9° |
| H19 | C19 | C20 | H20A | 179.4° | 175.0° |
| H19 | C19 | O21 | HO21 | 151.5° | 179.9° |
| O22 | C20 | H20 | H20A | 120.6° | 120.0° |
| H20 | C20 | O22 | HO22 | 135.3° | 60.0° |
| H20A | C20 | O22 | HO22 | 15.9° | 60.0° |
