4BM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.44Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.36Å | Aromatic |
| C01 | N07 | sing | 1.40Å | 1.43Å | |
| C02 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.36Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | I23 | sing | 2.10Å | 2.14Å | |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | F24 | sing | 1.35Å | 1.32Å | |
| N07 | C08 | sing | 1.39Å | 1.44Å | |
| C08 | C09 | doub | 1.40Å | 1.40Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C09 | C14 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | F26 | sing | 1.35Å | 1.38Å | |
| C13 | F25 | sing | 1.35Å | 1.30Å | |
| C14 | N15 | sing | 1.35Å | 1.37Å | |
| C14 | O16 | doub | 1.22Å | 1.24Å | |
| N15 | O17 | sing | 1.42Å | 1.48Å | |
| O17 | C18 | sing | 1.43Å | 1.47Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | O21 | sing | 1.43Å | 1.44Å | |
| C20 | O22 | sing | 1.43Å | 1.42Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| N07 | HN07 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| 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 | C06 | 112.1° | 119.9° |
| C02 | C01 | N07 | 126.5° | 120.1° |
| C01 | C02 | C03 | 126.8° | 119.9° |
| C01 | C02 | H02 | 116.6° | 120.0° |
| C06 | C01 | N07 | 121.3° | 120.1° |
| C01 | C06 | C05 | 121.3° | 119.9° |
| C01 | C06 | F24 | 122.6° | 120.1° |
| C01 | N07 | C08 | 124.5° | 120.0° |
| C01 | N07 | HN07 | 117.8° | 120.0° |
| C02 | C03 | C04 | 117.0° | 120.1° |
| C03 | C02 | H02 | 116.6° | 120.1° |
| C02 | C03 | H03 | 121.5° | 119.9° |
| C03 | C04 | C05 | 116.7° | 120.2° |
| C03 | C04 | I23 | 127.3° | 119.9° |
| C04 | C03 | H03 | 121.5° | 120.0° |
| C05 | C04 | I23 | 116.0° | 119.9° |
| C04 | C05 | C06 | 126.0° | 120.0° |
| C04 | C05 | H05 | 117.0° | 120.0° |
| C05 | C06 | F24 | 116.1° | 120.0° |
| C06 | C05 | H05 | 117.0° | 120.0° |
| N07 | C08 | C09 | 122.1° | 120.2° |
| N07 | C08 | C13 | 124.1° | 120.2° |
| C08 | N07 | HN07 | 117.7° | 120.0° |
| C09 | C08 | C13 | 113.6° | 119.6° |
| C08 | C09 | C10 | 122.2° | 119.7° |
| C08 | C09 | C14 | 116.7° | 120.2° |
| C08 | C13 | C12 | 125.4° | 120.0° |
| C08 | C13 | F25 | 117.8° | 120.0° |
| C10 | C09 | C14 | 120.6° | 120.1° |
| C09 | C10 | C11 | 123.3° | 120.0° |
| C09 | C10 | H10 | 118.3° | 120.1° |
| C09 | C14 | N15 | 116.6° | 120.0° |
| C09 | C14 | O16 | 115.9° | 120.0° |
| C10 | C11 | C12 | 114.6° | 120.3° |
| C11 | C10 | H10 | 118.4° | 120.0° |
| C10 | C11 | H11 | 122.7° | 119.8° |
| C11 | C12 | C13 | 120.7° | 120.4° |
| C11 | C12 | F26 | 119.1° | 119.8° |
| C12 | C11 | H11 | 122.7° | 119.8° |
| C13 | C12 | F26 | 120.3° | 119.8° |
| C12 | C13 | F25 | 116.7° | 120.0° |
| N15 | C14 | O16 | 127.4° | 120.0° |
| C14 | N15 | O17 | 118.8° | 120.0° |
| C14 | N15 | HN15 | 120.6° | 120.0° |
| N15 | O17 | C18 | 108.7° | 114.0° |
| O17 | N15 | HN15 | 120.6° | 119.9° |
| O17 | C18 | C19 | 117.2° | 109.5° |
| O17 | C18 | H18 | 107.0° | 109.5° |
| O17 | C18 | H18A | 105.2° | 109.4° |
| C18 | C19 | C20 | 112.2° | 109.5° |
| C18 | C19 | O21 | 112.9° | 109.5° |
| C19 | C18 | H18 | 106.9° | 109.5° |
| C19 | C18 | H18A | 105.2° | 109.4° |
| C18 | C19 | H19 | 105.8° | 109.5° |
| C20 | C19 | O21 | 111.6° | 109.5° |
| C19 | C20 | O22 | 104.2° | 109.5° |
| C20 | C19 | H19 | 107.3° | 109.5° |
| C19 | C20 | H20 | 111.3° | 109.5° |
| C19 | C20 | H20A | 112.4° | 109.5° |
| O21 | C19 | H19 | 106.5° | 109.4° |
| C19 | O21 | HO21 | 109.5° | 114.0° |
| O22 | C20 | H20 | 111.3° | 109.5° |
| O22 | C20 | H20A | 112.4° | 109.5° |
| C20 | O22 | HO22 | 109.5° | 114.0° |
| H18 | C18 | H18A | 115.7° | 109.5° |
| H20 | C20 | H20A | 105.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | N07 | 177.3° | 179.6° |
| C01 | C02 | C03 | H02 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C01 | C06 | C05 | 3.1° | 0.1° |
| C02 | C01 | C06 | F24 | 177.0° | 180.0° |
| C02 | C01 | N07 | C08 | 3.2° | 6.2° |
| C01 | C02 | C03 | H03 | 179.9° | 179.9° |
| C02 | C01 | N07 | HN07 | 176.8° | 173.7° |
| C06 | C01 | C02 | C03 | 1.9° | 0.0° |
| C01 | C06 | C05 | C04 | 3.0° | 0.1° |
| C01 | C06 | C05 | F24 | 179.9° | 180.0° |
| C06 | C01 | N07 | C08 | 180.0° | 173.4° |
| C06 | C01 | C02 | H02 | 178.1° | 180.0° |
| C01 | C06 | C05 | H05 | 177.0° | 180.0° |
| C06 | C01 | N07 | HN07 | 0.0° | 6.7° |
| N07 | C01 | C02 | C03 | 179.0° | 179.7° |
| N07 | C01 | C06 | C05 | 179.6° | 179.7° |
| N07 | C01 | C06 | F24 | 0.3° | 0.3° |
| C01 | N07 | C08 | HN07 | 180.0° | 179.9° |
| C01 | N07 | C08 | C09 | 125.4° | 83.0° |
| C01 | N07 | C08 | C13 | 50.1° | 97.4° |
| N07 | C01 | C02 | H02 | 1.1° | 0.4° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C02 | C03 | C04 | I23 | 178.6° | 180.0° |
| C03 | C04 | C05 | I23 | 179.2° | 180.0° |
| C03 | C04 | C05 | C06 | 0.9° | 0.0° |
| C04 | C03 | C02 | H02 | 179.9° | 179.9° |
| C03 | C04 | C05 | H05 | 179.1° | 180.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | F24 | 177.1° | 180.0° |
| C05 | C04 | C03 | H03 | 179.5° | 179.9° |
| I23 | C04 | C05 | C06 | 179.9° | 180.0° |
| I23 | C04 | C03 | H03 | 1.4° | 0.0° |
| I23 | C04 | C05 | H05 | 0.1° | 0.0° |
| F24 | C06 | C05 | H05 | 2.9° | 0.0° |
| N07 | C08 | C09 | C13 | 176.0° | 179.7° |
| N07 | C08 | C09 | C10 | 177.1° | 180.0° |
| N07 | C08 | C09 | C14 | 10.9° | 0.1° |
| N07 | C08 | C13 | C12 | 173.6° | 179.7° |
| N07 | C08 | C13 | F25 | 2.2° | 0.1° |
| C08 | C09 | C10 | C14 | 171.7° | 180.0° |
| C08 | C09 | C10 | C11 | 3.9° | 0.0° |
| C09 | C08 | C13 | C12 | 2.3° | 0.6° |
| C09 | C08 | C13 | F25 | 178.0° | 179.7° |
| C08 | C09 | C14 | N15 | 160.9° | 174.3° |
| C08 | C09 | C14 | O16 | 22.8° | 5.7° |
| C09 | C08 | N07 | HN07 | 54.6° | 97.0° |
| C08 | C09 | C10 | H10 | 176.1° | 180.0° |
| C13 | C08 | C09 | C10 | 1.1° | 0.3° |
| C13 | C08 | C09 | C14 | 173.1° | 179.7° |
| C08 | C13 | C12 | C11 | 3.1° | 0.6° |
| C08 | C13 | C12 | F25 | 175.8° | 179.7° |
| C08 | C13 | C12 | F26 | 177.3° | 179.7° |
| C13 | C08 | N07 | HN07 | 129.9° | 82.7° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 3.0° | 0.0° |
| C10 | C09 | C14 | N15 | 27.0° | 5.7° |
| C10 | C09 | C14 | O16 | 149.3° | 174.3° |
| C09 | C10 | C11 | H11 | 177.0° | 180.0° |
| C14 | C09 | C10 | C11 | 175.6° | 180.0° |
| C09 | C14 | N15 | O16 | 175.7° | 180.0° |
| C09 | C14 | N15 | O17 | 178.1° | 180.0° |
| C14 | C09 | C10 | H10 | 4.4° | 0.0° |
| C09 | C14 | N15 | HN15 | 2.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.3° |
| C10 | C11 | C12 | F26 | 179.9° | 180.0° |
| C11 | C12 | C13 | F26 | 179.6° | 179.7° |
| C11 | C12 | C13 | F25 | 178.9° | 179.7° |
| C12 | C11 | C10 | H10 | 177.0° | 180.0° |
| C13 | C12 | C11 | H11 | 179.7° | 179.7° |
| F26 | C12 | C13 | F25 | 1.5° | 0.0° |
| F26 | C12 | C11 | H11 | 0.1° | 0.0° |
| C14 | N15 | O17 | HN15 | 180.0° | 180.0° |
| C14 | N15 | O17 | C18 | 53.6° | 180.0° |
| O16 | C14 | N15 | O17 | 2.3° | 0.0° |
| O16 | C14 | N15 | HN15 | 177.7° | 180.0° |
| N15 | O17 | C18 | C19 | 156.1° | 180.0° |
| N15 | O17 | C18 | H18 | 36.2° | 60.0° |
| N15 | O17 | C18 | H18A | 87.4° | 60.0° |
| O17 | C18 | C19 | H18 | 120.0° | 120.0° |
| O17 | C18 | C19 | H18A | 116.4° | 120.0° |
| O17 | C18 | C19 | C20 | 138.1° | 175.0° |
| O17 | C18 | C19 | O21 | 10.9° | 64.9° |
| C18 | O17 | N15 | HN15 | 126.4° | 0.0° |
| O17 | C18 | H18 | H18A | 116.9° | 120.0° |
| O17 | C18 | C19 | H19 | 105.2° | 55.0° |
| C18 | C19 | C20 | O21 | 127.9° | 120.0° |
| C18 | C19 | C20 | H19 | 115.8° | 120.0° |
| C18 | C19 | O21 | H19 | 115.7° | 120.0° |
| C18 | C19 | C20 | O22 | 153.0° | 175.0° |
| C19 | C18 | H18 | H18A | 116.8° | 120.0° |
| C18 | C19 | C20 | H20 | 87.0° | 55.0° |
| C18 | C19 | C20 | H20A | 31.0° | 65.0° |
| C18 | C19 | O21 | HO21 | 179.7° | 60.1° |
| C20 | C19 | O21 | H19 | 116.8° | 120.0° |
| C19 | C20 | O22 | H20 | 120.0° | 120.0° |
| C19 | C20 | O22 | H20A | 121.9° | 120.0° |
| C20 | C19 | C18 | H18 | 101.9° | 55.0° |
| C20 | C19 | C18 | H18A | 21.7° | 65.0° |
| C19 | C20 | H20 | H20A | 122.1° | 120.0° |
| C20 | C19 | O21 | HO21 | 52.1° | 60.0° |
| C19 | C20 | O22 | HO22 | 152.3° | 180.0° |
| O21 | C19 | C20 | O22 | 25.1° | 65.0° |
| O21 | C19 | C18 | H18 | 130.9° | 175.0° |
| O21 | C19 | C18 | H18A | 105.5° | 55.0° |
| O21 | C19 | C20 | H20 | 145.1° | 175.0° |
| O21 | C19 | C20 | H20A | 96.9° | 55.0° |
| O22 | C20 | C19 | H19 | 91.2° | 55.0° |
| O22 | C20 | H20 | H20A | 122.2° | 120.0° |
| H02 | C02 | C03 | H03 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 3.0° | 0.0° |
| H18 | C18 | C19 | H19 | 14.8° | 65.0° |
| H18A | C18 | C19 | H19 | 138.4° | 175.0° |
| H19 | C19 | C20 | H20 | 28.8° | 65.0° |
| H19 | C19 | C20 | H20A | 146.8° | 175.0° |
| H19 | C19 | O21 | HO21 | 64.6° | 180.0° |
| H20 | C20 | O22 | HO22 | 32.3° | 60.1° |
| H20A | C20 | O22 | HO22 | 85.7° | 60.0° |
