RJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | N28 | sing | 1.47Å | 1.49Å | |
| C27 | C25 | sing | 1.51Å | 1.50Å | |
| C25 | C26 | doub | 1.35Å | 1.33Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.46Å | Aromatic |
| C26 | N21 | sing | 1.35Å | 1.31Å | Aromatic |
| C24 | N23 | doub | 1.31Å | 1.27Å | Aromatic |
| N21 | N23 | sing | 1.40Å | 1.35Å | Aromatic |
| N21 | C19 | sing | 1.40Å | 1.36Å | |
| C20 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | CL2 | sing | 1.74Å | 1.74Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N13 | sing | 1.40Å | 1.42Å | |
| N13 | C12 | sing | 1.35Å | 1.36Å | |
| C12 | N11 | sing | 1.35Å | 1.36Å | |
| C12 | O14 | doub | 1.22Å | 1.23Å | |
| N11 | C9 | sing | 1.47Å | 1.45Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C10 | C5 | sing | 1.51Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.56Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| BR2 | C1 | sing | 1.89Å | 1.86Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | O7 | sing | 1.43Å | 1.44Å | |
| C4 | O7 | sing | 1.36Å | 1.39Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| N13 | H17 | sing | 0.97Å | 1.00Å | |
| N28 | H18 | sing | 1.01Å | 1.00Å | |
| N28 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N28 | C27 | C25 | 110.1° | 109.5° |
| N28 | C27 | H8 | 109.3° | 109.5° |
| N28 | C27 | H9 | 109.3° | 109.5° |
| C27 | N28 | H18 | 109.5° | 111.0° |
| C27 | N28 | H19 | 109.5° | 111.0° |
| C27 | C25 | C26 | 127.9° | 126.0° |
| C27 | C25 | C24 | 126.5° | 126.0° |
| C25 | C27 | H8 | 109.3° | 109.4° |
| C25 | C27 | H9 | 109.3° | 109.5° |
| C26 | C25 | C24 | 105.5° | 107.9° |
| C25 | C26 | N21 | 109.4° | 107.8° |
| C25 | C26 | H7 | 125.3° | 126.1° |
| C25 | C24 | N23 | 105.4° | 108.2° |
| C25 | C24 | H6 | 127.3° | 125.9° |
| C26 | N21 | N23 | 107.9° | 107.9° |
| C26 | N21 | C19 | 127.0° | 126.1° |
| N21 | C26 | H7 | 125.3° | 126.2° |
| C24 | N23 | N21 | 111.6° | 108.3° |
| N23 | C24 | H6 | 127.3° | 125.9° |
| N23 | N21 | C19 | 124.4° | 126.1° |
| N21 | C19 | C20 | 119.5° | 120.0° |
| N21 | C19 | C18 | 122.6° | 120.0° |
| C19 | C20 | C15 | 120.9° | 120.0° |
| C20 | C19 | C18 | 117.9° | 120.0° |
| C19 | C20 | H5 | 119.5° | 120.0° |
| C20 | C15 | C16 | 119.9° | 120.0° |
| C20 | C15 | H3 | 120.1° | 120.0° |
| C15 | C20 | H5 | 119.6° | 120.0° |
| C19 | C18 | CL2 | 121.7° | 120.0° |
| C19 | C18 | C17 | 121.8° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.0° |
| C15 | C16 | N13 | 118.5° | 120.0° |
| C16 | C15 | H3 | 120.1° | 120.0° |
| CL2 | C18 | C17 | 116.6° | 120.0° |
| C18 | C17 | C16 | 120.0° | 120.0° |
| C18 | C17 | H4 | 120.0° | 120.0° |
| C17 | C16 | N13 | 121.9° | 120.0° |
| C16 | C17 | H4 | 120.0° | 120.0° |
| C16 | N13 | C12 | 129.3° | 120.1° |
| C16 | N13 | H17 | 115.3° | 120.0° |
| N13 | C12 | N11 | 114.9° | 120.0° |
| N13 | C12 | O14 | 123.2° | 119.9° |
| C12 | N13 | H17 | 115.4° | 120.0° |
| N11 | C12 | O14 | 121.9° | 120.1° |
| C12 | N11 | C9 | 123.4° | 120.0° |
| C12 | N11 | H16 | 118.3° | 120.1° |
| N11 | C9 | C10 | 110.2° | 109.8° |
| N11 | C9 | C8 | 110.0° | 109.7° |
| N11 | C9 | H13 | 111.2° | 109.7° |
| C9 | N11 | H16 | 118.3° | 119.9° |
| C9 | C10 | C5 | 110.2° | 109.7° |
| C10 | C9 | C8 | 106.1° | 108.3° |
| C10 | C9 | H13 | 109.7° | 109.7° |
| C9 | C10 | H14 | 109.3° | 109.5° |
| C9 | C10 | H15 | 109.3° | 109.4° |
| C10 | C5 | C6 | 119.5° | 118.8° |
| C10 | C5 | C4 | 121.0° | 121.4° |
| C5 | C10 | H14 | 109.3° | 109.4° |
| C5 | C10 | H15 | 109.3° | 109.4° |
| C9 | C8 | O7 | 109.2° | 108.4° |
| C9 | C8 | H11 | 109.6° | 109.7° |
| C9 | C8 | H12 | 109.5° | 109.8° |
| C8 | C9 | H13 | 109.6° | 109.7° |
| C5 | C6 | C1 | 120.2° | 120.3° |
| C6 | C5 | C4 | 119.4° | 119.8° |
| C5 | C6 | H10 | 119.9° | 119.8° |
| C6 | C1 | BR2 | 118.0° | 120.0° |
| C6 | C1 | C2 | 121.0° | 120.0° |
| C1 | C6 | H10 | 119.9° | 119.9° |
| C5 | C4 | O7 | 120.3° | 121.8° |
| C5 | C4 | C3 | 120.3° | 119.7° |
| BR2 | C1 | C2 | 120.9° | 120.0° |
| C1 | C2 | C3 | 119.0° | 119.9° |
| C1 | C2 | H1 | 120.5° | 120.0° |
| C8 | O7 | C4 | 118.8° | 117.8° |
| O7 | C8 | H11 | 109.6° | 109.7° |
| O7 | C8 | H12 | 109.6° | 109.6° |
| O7 | C4 | C3 | 119.3° | 118.5° |
| C4 | C3 | C2 | 120.1° | 120.3° |
| C4 | C3 | H2 | 120.0° | 119.9° |
| C3 | C2 | H1 | 120.5° | 120.0° |
| C2 | C3 | H2 | 119.9° | 119.9° |
| H8 | C27 | H9 | 109.5° | 109.4° |
| H11 | C8 | H12 | 109.4° | 109.6° |
| H14 | C10 | H15 | 109.5° | 109.4° |
| H18 | N28 | H19 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N28 | C27 | C25 | H8 | 120.1° | 120.0° |
| N28 | C27 | C25 | H9 | 120.1° | 120.1° |
| N28 | C27 | C25 | C26 | 118.0° | 90.0° |
| N28 | C27 | C25 | C24 | 58.9° | 90.0° |
| N28 | C27 | H8 | H9 | 119.7° | 120.0° |
| C27 | N28 | H18 | H19 | 120.0° | 124.0° |
| C27 | C25 | C26 | C24 | 177.5° | 180.0° |
| C27 | C25 | C26 | N21 | 177.1° | 180.0° |
| C27 | C25 | C24 | N23 | 179.7° | 180.0° |
| C27 | C25 | C24 | H6 | 0.3° | 0.2° |
| C27 | C25 | C26 | H7 | 2.9° | 0.1° |
| C25 | C27 | H8 | H9 | 119.7° | 120.0° |
| C25 | C27 | N28 | H18 | 180.0° | 56.0° |
| C25 | C27 | N28 | H19 | 60.0° | 180.0° |
| C25 | C26 | N21 | H7 | 180.0° | 179.9° |
| C26 | C25 | C24 | N23 | 2.2° | 0.0° |
| C25 | C26 | N21 | N23 | 2.6° | 0.0° |
| C25 | C26 | N21 | C19 | 173.4° | 180.0° |
| C26 | C25 | C24 | H6 | 177.8° | 179.7° |
| C26 | C25 | C27 | H8 | 121.9° | 150.0° |
| C26 | C25 | C27 | H9 | 2.1° | 30.0° |
| C24 | C25 | C26 | N21 | 0.3° | 0.1° |
| C25 | C24 | N23 | H6 | 180.0° | 179.8° |
| C25 | C24 | N23 | N21 | 3.9° | 0.0° |
| C24 | C25 | C26 | H7 | 179.6° | 179.9° |
| C24 | C25 | C27 | H8 | 61.2° | 30.0° |
| C24 | C25 | C27 | H9 | 179.0° | 149.9° |
| C26 | N21 | N23 | C24 | 4.3° | 0.0° |
| C26 | N21 | N23 | C19 | 171.1° | 180.0° |
| C26 | N21 | C19 | C20 | 109.7° | 0.2° |
| C26 | N21 | C19 | C18 | 69.6° | 180.0° |
| C24 | N23 | N21 | C19 | 175.3° | 180.0° |
| N23 | N21 | C19 | C20 | 59.6° | 179.7° |
| N23 | N21 | C19 | C18 | 121.1° | 0.0° |
| N21 | N23 | C24 | H6 | 176.1° | 179.8° |
| N23 | N21 | C26 | H7 | 177.4° | 179.9° |
| N21 | C19 | C20 | C18 | 179.3° | 179.8° |
| N21 | C19 | C20 | C15 | 179.9° | 179.7° |
| N21 | C19 | C18 | CL2 | 0.4° | 0.0° |
| N21 | C19 | C18 | C17 | 179.9° | 180.0° |
| N21 | C19 | C20 | H5 | 0.1° | 0.3° |
| C19 | N21 | C26 | H7 | 6.6° | 0.1° |
| C19 | C20 | C15 | H5 | 180.0° | 179.4° |
| C19 | C20 | C15 | C16 | 0.9° | 0.6° |
| C20 | C19 | C18 | CL2 | 178.9° | 179.7° |
| C20 | C19 | C18 | C17 | 0.6° | 0.3° |
| C19 | C20 | C15 | H3 | 179.1° | 179.7° |
| C15 | C20 | C19 | C18 | 0.8° | 0.6° |
| C20 | C15 | C16 | H3 | 180.0° | 179.7° |
| C20 | C15 | C16 | C17 | 0.8° | 0.3° |
| C20 | C15 | C16 | N13 | 179.0° | 179.7° |
| C19 | C18 | CL2 | C17 | 179.5° | 180.0° |
| C19 | C18 | C17 | C16 | 0.5° | 0.0° |
| C19 | C18 | C17 | H4 | 179.5° | 180.0° |
| C18 | C19 | C20 | H5 | 179.2° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.0° |
| C15 | C16 | C17 | N13 | 178.2° | 179.9° |
| C15 | C16 | N13 | C12 | 174.7° | 33.3° |
| C15 | C16 | C17 | H4 | 179.5° | 180.0° |
| C16 | C15 | C20 | H5 | 179.1° | 180.0° |
| C15 | C16 | N13 | H17 | 5.4° | 146.7° |
| CL2 | C18 | C17 | C16 | 179.0° | 180.0° |
| CL2 | C18 | C17 | H4 | 1.0° | 0.0° |
| C18 | C17 | C16 | H4 | 180.0° | 179.9° |
| C18 | C17 | C16 | N13 | 178.8° | 180.0° |
| C17 | C16 | N13 | C12 | 3.5° | 146.7° |
| C17 | C16 | C15 | H3 | 179.3° | 180.0° |
| C17 | C16 | N13 | H17 | 176.4° | 33.4° |
| C16 | N13 | C12 | H17 | 180.0° | 180.0° |
| C16 | N13 | C12 | N11 | 179.0° | 174.7° |
| C16 | N13 | C12 | O14 | 2.6° | 5.3° |
| N13 | C16 | C15 | H3 | 1.0° | 0.0° |
| N13 | C16 | C17 | H4 | 1.3° | 0.1° |
| N13 | C12 | N11 | O14 | 176.5° | 180.0° |
| N13 | C12 | N11 | C9 | 179.6° | 180.0° |
| N13 | C12 | N11 | H16 | 0.4° | 0.0° |
| C12 | N11 | C9 | H16 | 180.0° | 179.9° |
| C12 | N11 | C9 | C10 | 164.0° | 156.1° |
| C12 | N11 | C9 | C8 | 79.4° | 85.0° |
| C12 | N11 | C9 | H13 | 42.2° | 35.5° |
| N11 | C12 | N13 | H17 | 0.9° | 5.3° |
| O14 | C12 | N11 | C9 | 3.9° | 0.0° |
| O14 | C12 | N11 | H16 | 176.2° | 180.0° |
| O14 | C12 | N13 | H17 | 177.4° | 174.7° |
| N11 | C9 | C10 | C8 | 119.1° | 119.7° |
| N11 | C9 | C10 | H13 | 122.7° | 120.6° |
| N11 | C9 | C10 | C5 | 171.1° | 168.0° |
| N11 | C9 | C8 | H13 | 122.5° | 120.6° |
| N11 | C9 | C8 | O7 | 175.6° | 175.5° |
| N11 | C9 | C8 | H11 | 55.6° | 64.7° |
| N11 | C9 | C8 | H12 | 64.4° | 55.8° |
| N11 | C9 | C10 | H14 | 51.0° | 72.0° |
| N11 | C9 | C10 | H15 | 68.8° | 47.9° |
| C9 | C10 | C5 | H14 | 120.1° | 120.1° |
| C9 | C10 | C5 | H15 | 120.1° | 120.1° |
| C10 | C9 | C8 | H13 | 118.3° | 119.7° |
| C9 | C10 | C5 | C6 | 157.7° | 162.3° |
| C9 | C10 | C5 | C4 | 24.2° | 17.9° |
| C10 | C9 | C8 | O7 | 65.3° | 64.7° |
| C10 | C9 | C8 | H11 | 174.8° | 55.0° |
| C10 | C9 | C8 | H12 | 54.7° | 175.5° |
| C9 | C10 | H14 | H15 | 119.7° | 119.9° |
| C10 | C9 | N11 | H16 | 16.0° | 23.8° |
| C5 | C10 | C9 | C8 | 52.0° | 48.3° |
| C10 | C5 | C6 | C4 | 178.1° | 179.7° |
| C10 | C5 | C6 | C1 | 179.4° | 179.6° |
| C10 | C5 | C4 | O7 | 4.7° | 0.5° |
| C10 | C5 | C4 | C3 | 179.3° | 179.5° |
| C10 | C5 | C6 | H10 | 0.6° | 0.5° |
| C5 | C10 | C9 | H13 | 66.2° | 71.4° |
| C5 | C10 | H14 | H15 | 119.6° | 119.9° |
| C9 | C8 | O7 | H11 | 120.0° | 119.8° |
| C9 | C8 | O7 | H12 | 120.0° | 119.8° |
| C9 | C8 | O7 | C4 | 48.8° | 49.1° |
| C9 | C8 | H11 | H12 | 120.1° | 120.6° |
| C8 | C9 | C10 | H14 | 68.1° | 168.3° |
| C8 | C9 | C10 | H15 | 172.1° | 71.8° |
| C8 | C9 | N11 | H16 | 100.6° | 95.0° |
| C5 | C6 | C1 | H10 | 180.0° | 179.9° |
| C5 | C6 | C1 | BR2 | 174.8° | 179.7° |
| C5 | C6 | C1 | C2 | 0.4° | 0.0° |
| C6 | C5 | C4 | O7 | 177.2° | 179.7° |
| C6 | C5 | C4 | C3 | 1.1° | 0.2° |
| C6 | C5 | C10 | H14 | 82.2° | 42.3° |
| C6 | C5 | C10 | H15 | 37.6° | 77.6° |
| C1 | C6 | C5 | C4 | 1.2° | 0.1° |
| C6 | C1 | BR2 | C2 | 175.2° | 179.7° |
| C6 | C1 | C2 | C3 | 2.1° | 0.1° |
| C6 | C1 | C2 | H1 | 177.9° | 179.8° |
| C5 | C4 | O7 | C8 | 17.7° | 17.2° |
| C5 | C4 | O7 | C3 | 176.1° | 179.9° |
| C5 | C4 | C3 | C2 | 0.6° | 0.2° |
| C5 | C4 | C3 | H2 | 179.4° | 179.8° |
| C4 | C5 | C6 | H10 | 178.8° | 179.8° |
| C4 | C5 | C10 | H14 | 95.9° | 138.0° |
| C4 | C5 | C10 | H15 | 144.3° | 102.1° |
| BR2 | C1 | C2 | C3 | 173.0° | 179.7° |
| BR2 | C1 | C2 | H1 | 7.0° | 0.4° |
| BR2 | C1 | C6 | H10 | 5.2° | 0.2° |
| C1 | C2 | C3 | C4 | 2.2° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 177.8° | 180.0° |
| C2 | C1 | C6 | H10 | 179.6° | 180.0° |
| C8 | O7 | C4 | C3 | 166.2° | 162.9° |
| O7 | C8 | H11 | H12 | 120.1° | 120.4° |
| O7 | C8 | C9 | H13 | 53.1° | 55.0° |
| O7 | C4 | C3 | C2 | 175.5° | 179.8° |
| O7 | C4 | C3 | H2 | 4.5° | 0.2° |
| C4 | O7 | C8 | H11 | 168.8° | 70.6° |
| C4 | O7 | C8 | H12 | 71.2° | 168.9° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 177.8° | 180.0° |
| H1 | C2 | C3 | H2 | 2.2° | 0.1° |
| H3 | C15 | C20 | H5 | 0.9° | 0.3° |
| H8 | C27 | N28 | H18 | 59.9° | 64.0° |
| H8 | C27 | N28 | H19 | 60.1° | 60.0° |
| H9 | C27 | N28 | H18 | 59.9° | 176.1° |
| H9 | C27 | N28 | H19 | 179.9° | 59.9° |
| H11 | C8 | C9 | H13 | 66.9° | 174.7° |
| H12 | C8 | C9 | H13 | 173.0° | 64.8° |
| H13 | C9 | C10 | H14 | 173.7° | 48.6° |
| H13 | C9 | C10 | H15 | 53.9° | 168.5° |
| H13 | C9 | N11 | H16 | 137.8° | 144.4° |
