RJS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C02 | sing | 1.35Å | 1.36Å | |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| BR24 | C23 | sing | 1.89Å | 1.93Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C04 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | S06 | sing | 1.81Å | 1.81Å | |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| S06 | O08 | doub | 1.42Å | 1.46Å | |
| S06 | O07 | doub | 1.42Å | 1.47Å | |
| S06 | N09 | sing | 1.66Å | 1.70Å | |
| O11 | C10 | doub | 1.22Å | 1.19Å | |
| N09 | C10 | sing | 1.35Å | 1.44Å | |
| C10 | C12 | sing | 1.47Å | 1.51Å | |
| C19 | C18 | doub | 1.36Å | 1.35Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.36Å | Aromatic |
| C12 | C20 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.38Å | Aromatic |
| C20 | N15 | sing | 1.37Å | 1.32Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.32Å | Aromatic |
| N15 | C16 | sing | 1.36Å | 1.38Å | Aromatic |
| N15 | N14 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 120.5° | 120.0° |
| F01 | C02 | C23 | 120.4° | 120.0° |
| C03 | C02 | C23 | 119.1° | 120.0° |
| C02 | C03 | C04 | 119.9° | 120.0° |
| C02 | C03 | H031 | 120.1° | 120.0° |
| C02 | C23 | BR24 | 120.3° | 120.0° |
| C02 | C23 | C22 | 120.6° | 120.0° |
| C03 | C04 | C05 | 119.3° | 120.0° |
| C03 | C04 | C21 | 120.6° | 120.0° |
| C04 | C03 | H031 | 120.0° | 120.0° |
| BR24 | C23 | C22 | 119.1° | 120.0° |
| C23 | C22 | C21 | 120.2° | 120.0° |
| C23 | C22 | H221 | 119.9° | 120.0° |
| C05 | C04 | C21 | 120.0° | 120.0° |
| C04 | C05 | S06 | 112.3° | 109.5° |
| C04 | C05 | H051 | 108.8° | 109.5° |
| C04 | C05 | H052 | 108.7° | 109.5° |
| C04 | C21 | C22 | 119.5° | 120.1° |
| C04 | C21 | H211 | 120.2° | 119.9° |
| C05 | S06 | O08 | 112.9° | 110.5° |
| C05 | S06 | O07 | 108.2° | 110.5° |
| C05 | S06 | N09 | 113.4° | 104.5° |
| S06 | C05 | H051 | 108.8° | 109.5° |
| S06 | C05 | H052 | 108.7° | 109.4° |
| C22 | C21 | H211 | 120.2° | 120.0° |
| C21 | C22 | H221 | 119.9° | 120.0° |
| O08 | S06 | O07 | 102.3° | 121.0° |
| O08 | S06 | N09 | 111.9° | 104.3° |
| O07 | S06 | N09 | 107.3° | 104.3° |
| S06 | N09 | C10 | 118.8° | 120.0° |
| S06 | N09 | H091 | 120.6° | 120.0° |
| O11 | C10 | N09 | 121.7° | 120.0° |
| O11 | C10 | C12 | 119.8° | 120.0° |
| N09 | C10 | C12 | 118.4° | 120.0° |
| C10 | N09 | H091 | 120.6° | 120.0° |
| C10 | C12 | C20 | 129.9° | 126.6° |
| C10 | C12 | C13 | 123.6° | 126.5° |
| C18 | C19 | C20 | 119.6° | 119.2° |
| C19 | C18 | C17 | 120.4° | 119.5° |
| C19 | C18 | H181 | 119.8° | 120.2° |
| C18 | C19 | H191 | 120.2° | 120.4° |
| C19 | C20 | C12 | 134.1° | 132.8° |
| C19 | C20 | N15 | 119.4° | 120.2° |
| C20 | C19 | H191 | 120.2° | 120.4° |
| C18 | C17 | C16 | 119.7° | 120.3° |
| C17 | C18 | H181 | 119.8° | 120.3° |
| C18 | C17 | H171 | 120.2° | 119.9° |
| C20 | C12 | C13 | 106.5° | 106.8° |
| C12 | C20 | N15 | 106.4° | 106.9° |
| C12 | C13 | N14 | 110.2° | 108.7° |
| C12 | C13 | H131 | 124.9° | 125.6° |
| C20 | N15 | C16 | 121.5° | 120.1° |
| C20 | N15 | N14 | 111.4° | 107.9° |
| C17 | C16 | N15 | 119.4° | 120.7° |
| C17 | C16 | H161 | 120.3° | 119.7° |
| C16 | C17 | H171 | 120.1° | 119.8° |
| C13 | N14 | N15 | 105.5° | 109.6° |
| N14 | C13 | H131 | 124.9° | 125.7° |
| C16 | N15 | N14 | 127.2° | 132.0° |
| N15 | C16 | H161 | 120.3° | 119.6° |
| H051 | C05 | H052 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C23 | 179.8° | 179.7° |
| F01 | C02 | C03 | C04 | 180.0° | 179.7° |
| F01 | C02 | C23 | BR24 | 0.2° | 0.3° |
| F01 | C02 | C23 | C22 | 180.0° | 179.7° |
| F01 | C02 | C03 | H031 | 0.1° | 0.3° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C03 | C02 | C23 | BR24 | 180.0° | 180.0° |
| C03 | C02 | C23 | C22 | 0.2° | 0.0° |
| C02 | C03 | C04 | C05 | 179.1° | 180.0° |
| C02 | C03 | C04 | C21 | 0.2° | 0.0° |
| C23 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C23 | BR24 | C22 | 179.8° | 180.0° |
| C02 | C23 | C22 | C21 | 0.1° | 0.1° |
| C23 | C02 | C03 | H031 | 179.9° | 180.0° |
| C02 | C23 | C22 | H221 | 180.0° | 180.0° |
| C03 | C04 | C05 | C21 | 178.9° | 180.0° |
| C03 | C04 | C05 | S06 | 113.8° | 90.0° |
| C03 | C04 | C21 | C22 | 0.5° | 0.0° |
| C03 | C04 | C05 | H051 | 6.7° | 150.0° |
| C03 | C04 | C05 | H052 | 125.8° | 29.9° |
| C03 | C04 | C21 | H211 | 179.5° | 180.0° |
| BR24 | C23 | C22 | C21 | 179.7° | 180.0° |
| BR24 | C23 | C22 | H221 | 0.2° | 0.0° |
| C23 | C22 | C21 | C04 | 0.4° | 0.0° |
| C23 | C22 | C21 | H221 | 180.0° | 179.9° |
| C23 | C22 | C21 | H211 | 179.6° | 180.0° |
| C04 | C05 | S06 | H051 | 120.4° | 120.0° |
| C04 | C05 | S06 | H052 | 120.4° | 120.0° |
| C05 | C04 | C21 | C22 | 179.4° | 180.0° |
| C04 | C05 | S06 | O08 | 67.2° | 68.4° |
| C04 | C05 | S06 | O07 | 179.8° | 68.3° |
| C04 | C05 | S06 | N09 | 61.4° | 180.0° |
| C05 | C04 | C03 | H031 | 0.9° | 0.0° |
| C04 | C05 | H051 | H052 | 118.7° | 120.0° |
| C05 | C04 | C21 | H211 | 0.6° | 0.0° |
| C21 | C04 | C05 | S06 | 67.3° | 90.0° |
| C04 | C21 | C22 | H211 | 180.0° | 180.0° |
| C21 | C04 | C03 | H031 | 179.7° | 180.0° |
| C21 | C04 | C05 | H051 | 172.2° | 30.0° |
| C21 | C04 | C05 | H052 | 53.1° | 150.0° |
| C04 | C21 | C22 | H221 | 179.6° | 180.0° |
| C05 | S06 | O08 | O07 | 116.1° | 131.4° |
| C05 | S06 | O08 | N09 | 129.4° | 111.7° |
| C05 | S06 | O07 | N09 | 122.7° | 111.8° |
| C05 | S06 | N09 | C10 | 41.1° | 65.1° |
| S06 | C05 | H051 | H052 | 118.7° | 120.0° |
| C05 | S06 | N09 | H091 | 139.0° | 115.0° |
| O08 | S06 | O07 | N09 | 117.9° | 116.8° |
| O08 | S06 | N09 | C10 | 170.2° | 178.9° |
| O08 | S06 | C05 | H051 | 53.2° | 51.7° |
| O08 | S06 | C05 | H052 | 172.3° | 171.7° |
| O08 | S06 | N09 | H091 | 9.8° | 1.0° |
| O07 | S06 | N09 | C10 | 78.3° | 51.0° |
| O07 | S06 | C05 | H051 | 59.3° | 171.6° |
| O07 | S06 | C05 | H052 | 59.8° | 51.6° |
| O07 | S06 | N09 | H091 | 101.7° | 128.9° |
| S06 | N09 | C10 | O11 | 0.2° | 0.1° |
| S06 | N09 | C10 | H091 | 180.0° | 179.9° |
| S06 | N09 | C10 | C12 | 177.3° | 180.0° |
| N09 | S06 | C05 | H051 | 178.2° | 60.0° |
| N09 | S06 | C05 | H052 | 59.1° | 60.0° |
| O11 | C10 | N09 | C12 | 177.1° | 179.9° |
| O11 | C10 | C12 | C20 | 34.0° | 0.1° |
| O11 | C10 | C12 | C13 | 143.2° | 180.0° |
| O11 | C10 | N09 | H091 | 179.8° | 180.0° |
| N09 | C10 | C12 | C20 | 148.8° | 180.0° |
| N09 | C10 | C12 | C13 | 34.0° | 0.1° |
| C10 | C12 | C20 | C19 | 2.0° | 1.1° |
| C10 | C12 | C20 | C13 | 177.6° | 179.9° |
| C10 | C12 | C20 | N15 | 177.6° | 180.0° |
| C10 | C12 | C13 | N14 | 177.7° | 179.9° |
| C10 | C12 | C13 | H131 | 2.3° | 0.1° |
| C12 | C10 | N09 | H091 | 2.7° | 0.1° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C19 | C18 | C17 | H181 | 180.0° | 179.7° |
| C18 | C19 | C20 | C12 | 179.9° | 179.5° |
| C18 | C19 | C20 | N15 | 0.5° | 0.6° |
| C19 | C18 | C17 | C16 | 0.4° | 0.3° |
| C19 | C18 | C17 | H171 | 179.6° | 179.8° |
| C20 | C19 | C18 | C17 | 0.5° | 0.0° |
| C19 | C20 | C12 | N15 | 179.7° | 179.0° |
| C19 | C20 | C12 | C13 | 179.6° | 179.0° |
| C19 | C20 | N15 | C16 | 0.4° | 0.9° |
| C19 | C20 | N15 | N14 | 179.5° | 179.2° |
| C20 | C19 | C18 | H181 | 179.5° | 179.7° |
| C18 | C17 | C16 | H171 | 180.0° | 179.9° |
| C18 | C17 | C16 | N15 | 0.4° | 0.0° |
| C18 | C17 | C16 | H161 | 179.6° | 180.0° |
| C17 | C18 | C19 | H191 | 179.5° | 180.0° |
| C20 | C12 | C13 | N14 | 0.1° | 0.0° |
| C12 | C20 | N15 | C16 | 179.9° | 180.0° |
| C12 | C20 | N15 | N14 | 0.2° | 0.0° |
| C20 | C12 | C13 | H131 | 179.9° | 180.0° |
| C12 | C20 | C19 | H191 | 0.1° | 0.6° |
| C13 | C12 | C20 | N15 | 0.1° | 0.0° |
| C12 | C13 | N14 | H131 | 180.0° | 180.0° |
| C12 | C13 | N14 | N15 | 0.2° | 0.0° |
| C20 | N15 | C16 | C17 | 0.4° | 0.6° |
| C20 | N15 | N14 | C13 | 0.3° | 0.0° |
| C20 | N15 | C16 | N14 | 179.9° | 179.9° |
| C20 | N15 | C16 | H161 | 179.6° | 179.4° |
| N15 | C20 | C19 | H191 | 179.5° | 179.4° |
| C17 | C16 | N15 | H161 | 180.0° | 179.9° |
| C17 | C16 | N15 | N14 | 179.6° | 179.5° |
| C16 | C17 | C18 | H181 | 179.6° | 180.0° |
| C13 | N14 | N15 | C16 | 179.8° | 180.0° |
| N15 | C16 | C17 | H171 | 179.6° | 179.9° |
| N14 | N15 | C16 | H161 | 0.4° | 0.5° |
| N15 | N14 | C13 | H131 | 179.8° | 180.0° |
| H181 | C18 | C17 | H171 | 0.4° | 0.0° |
| H181 | C18 | C19 | H191 | 0.5° | 0.2° |
| H161 | C16 | C17 | H171 | 0.4° | 0.0° |
| H211 | C21 | C22 | H221 | 0.4° | 0.0° |
