NRE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | C13 | sing | 1.53Å | 1.55Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C18 | N19 | sing | 1.47Å | 1.45Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C13 | C12 | sing | 1.53Å | 1.56Å | |
| N19 | C20 | sing | 1.39Å | 1.40Å | |
| C17 | N11 | sing | 1.47Å | 1.50Å | |
| C12 | N11 | sing | 1.47Å | 1.50Å | |
| C20 | N25 | doub | 1.32Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| N25 | C24 | sing | 1.32Å | 1.36Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| N11 | C9 | sing | 1.35Å | 1.38Å | |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | BR1 | sing | 1.89Å | 1.88Å | |
| C9 | O10 | doub | 1.22Å | 1.23Å | |
| C9 | C8 | sing | 1.48Å | 1.51Å | |
| C8 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C3 | sing | 1.36Å | 1.41Å | |
| O2 | C1 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | F27 | sing | 1.35Å | 1.34Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C5 | H31 | sing | 1.08Å | 1.08Å | |
| C6 | H32 | sing | 1.08Å | 1.08Å | |
| C7 | H33 | sing | 1.08Å | 1.08Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H36 | sing | 1.09Å | 1.10Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å | |
| C14 | H39 | sing | 1.09Å | 1.10Å | |
| C14 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | H40 | sing | 1.09Å | 1.10Å | |
| C15 | H41 | sing | 1.09Å | 1.10Å | |
| C16 | H43 | sing | 1.09Å | 1.10Å | |
| C16 | H42 | sing | 1.09Å | 1.10Å | |
| C17 | H44 | sing | 1.09Å | 1.10Å | |
| C18 | H45 | sing | 1.09Å | 1.10Å | |
| C18 | H46 | sing | 1.09Å | 1.10Å | |
| N19 | H47 | sing | 0.97Å | 1.00Å | |
| C21 | H48 | sing | 1.08Å | 1.08Å | |
| C22 | H49 | sing | 1.08Å | 1.08Å | |
| C24 | H50 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C13 | 109.1° | 109.5° |
| C15 | C16 | C17 | 113.0° | 109.4° |
| C16 | C15 | H40 | 109.6° | 109.5° |
| C16 | C15 | H41 | 109.5° | 109.4° |
| C15 | C16 | H43 | 108.6° | 109.5° |
| C15 | C16 | H42 | 108.6° | 109.5° |
| C15 | C13 | C14 | 112.3° | 109.5° |
| C15 | C13 | C12 | 111.5° | 109.3° |
| C15 | C13 | H36 | 106.7° | 109.5° |
| C13 | C15 | H40 | 109.5° | 109.4° |
| C13 | C15 | H41 | 109.6° | 109.6° |
| C14 | C13 | C12 | 112.4° | 109.5° |
| C14 | C13 | H36 | 106.8° | 109.5° |
| C13 | C14 | H37 | 109.5° | 109.5° |
| C13 | C14 | H39 | 109.5° | 109.5° |
| C13 | C14 | H38 | 109.4° | 109.5° |
| N19 | C18 | C17 | 112.4° | 109.5° |
| C18 | N19 | C20 | 125.9° | 120.0° |
| N19 | C18 | H45 | 108.7° | 109.5° |
| N19 | C18 | H46 | 108.7° | 109.5° |
| C18 | N19 | H47 | 105.2° | 120.0° |
| C18 | C17 | C16 | 109.6° | 109.6° |
| C18 | C17 | N11 | 114.0° | 109.6° |
| C18 | C17 | H44 | 107.7° | 109.6° |
| C17 | C18 | H45 | 108.7° | 109.5° |
| C17 | C18 | H46 | 108.7° | 109.5° |
| C16 | C17 | N11 | 109.7° | 109.1° |
| C17 | C16 | H43 | 108.6° | 109.6° |
| C17 | C16 | H42 | 108.6° | 109.4° |
| C16 | C17 | H44 | 107.6° | 109.6° |
| C13 | C12 | N11 | 111.4° | 108.8° |
| C13 | C12 | H34 | 109.0° | 109.6° |
| C13 | C12 | H35 | 109.0° | 109.7° |
| C12 | C13 | H36 | 106.6° | 109.5° |
| N19 | C20 | N25 | 119.7° | 119.7° |
| N19 | C20 | C21 | 118.1° | 119.7° |
| C20 | N19 | H47 | 105.3° | 120.0° |
| C17 | N11 | C12 | 114.5° | 118.7° |
| C17 | N11 | C9 | 124.0° | 120.7° |
| N11 | C17 | H44 | 108.1° | 109.3° |
| C12 | N11 | C9 | 121.2° | 120.6° |
| N11 | C12 | H34 | 109.0° | 109.6° |
| N11 | C12 | H35 | 109.0° | 109.6° |
| N25 | C20 | C21 | 122.2° | 120.6° |
| C20 | N25 | C24 | 118.2° | 121.6° |
| C20 | C21 | C22 | 119.6° | 119.1° |
| C20 | C21 | H48 | 120.2° | 120.5° |
| N25 | C24 | C23 | 120.6° | 120.9° |
| N25 | C24 | H50 | 119.7° | 119.6° |
| C21 | C22 | C23 | 117.9° | 118.5° |
| C22 | C21 | H48 | 120.2° | 120.4° |
| C21 | C22 | H49 | 121.1° | 120.8° |
| N11 | C9 | O10 | 123.7° | 120.0° |
| N11 | C9 | C8 | 122.5° | 120.0° |
| C24 | C23 | C22 | 121.5° | 119.3° |
| C24 | C23 | BR1 | 120.8° | 120.4° |
| C23 | C24 | H50 | 119.7° | 119.5° |
| C22 | C23 | BR1 | 117.6° | 120.4° |
| C23 | C22 | H49 | 121.1° | 120.7° |
| O10 | C9 | C8 | 113.6° | 120.0° |
| C9 | C8 | C7 | 119.1° | 120.2° |
| C9 | C8 | C3 | 120.8° | 120.1° |
| C7 | C8 | C3 | 120.1° | 119.6° |
| C8 | C7 | C6 | 122.0° | 120.0° |
| C8 | C7 | H33 | 119.0° | 120.0° |
| C8 | C3 | O2 | 117.2° | 120.2° |
| C8 | C3 | C4 | 116.7° | 119.6° |
| C7 | C6 | C5 | 118.3° | 120.3° |
| C7 | C6 | H32 | 120.8° | 119.8° |
| C6 | C7 | H33 | 119.0° | 120.0° |
| C3 | O2 | C1 | 124.8° | 117.0° |
| O2 | C3 | C4 | 126.1° | 120.2° |
| O2 | C1 | H28 | 109.5° | 109.5° |
| O2 | C1 | H30 | 109.5° | 109.4° |
| O2 | C1 | H29 | 109.4° | 109.5° |
| C3 | C4 | C5 | 122.4° | 120.1° |
| C3 | C4 | F27 | 121.3° | 119.9° |
| C6 | C5 | C4 | 120.5° | 120.4° |
| C6 | C5 | H31 | 119.8° | 119.8° |
| C5 | C6 | H32 | 120.8° | 119.9° |
| C5 | C4 | F27 | 116.3° | 120.0° |
| C4 | C5 | H31 | 119.8° | 119.8° |
| H28 | C1 | H30 | 109.4° | 109.4° |
| H28 | C1 | H29 | 109.5° | 109.5° |
| H30 | C1 | H29 | 109.5° | 109.5° |
| H34 | C12 | H35 | 109.5° | 109.6° |
| H37 | C14 | H39 | 109.4° | 109.5° |
| H37 | C14 | H38 | 109.5° | 109.5° |
| H39 | C14 | H38 | 109.5° | 109.4° |
| H40 | C15 | H41 | 109.5° | 109.4° |
| H43 | C16 | H42 | 109.5° | 109.5° |
| H45 | C18 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C13 | H40 | 120.0° | 120.0° |
| C16 | C15 | C13 | H41 | 119.9° | 120.1° |
| C16 | C15 | C13 | C14 | 178.4° | 58.6° |
| C15 | C16 | C17 | C18 | 70.4° | 174.4° |
| C15 | C16 | C17 | H43 | 120.5° | 120.0° |
| C15 | C16 | C17 | H42 | 120.5° | 119.9° |
| C16 | C15 | C13 | C12 | 54.4° | 61.4° |
| C15 | C16 | C17 | N11 | 55.4° | 54.4° |
| C16 | C15 | C13 | H36 | 61.7° | 178.7° |
| C16 | C15 | H40 | H41 | 120.1° | 119.9° |
| C15 | C16 | H43 | H42 | 118.4° | 120.1° |
| C15 | C16 | C17 | H44 | 172.7° | 65.2° |
| C15 | C13 | C14 | C12 | 126.7° | 119.8° |
| C15 | C13 | C14 | H36 | 116.6° | 120.0° |
| C13 | C15 | C16 | C17 | 56.3° | 61.3° |
| C15 | C13 | C12 | H36 | 116.1° | 119.9° |
| C15 | C13 | C12 | N11 | 53.4° | 54.6° |
| C15 | C13 | C12 | H34 | 66.9° | 65.2° |
| C15 | C13 | C12 | H35 | 173.7° | 174.5° |
| C15 | C13 | C14 | H37 | 180.0° | 59.9° |
| C15 | C13 | C14 | H39 | 60.0° | 60.2° |
| C15 | C13 | C14 | H38 | 60.0° | 179.9° |
| C13 | C15 | H40 | H41 | 120.2° | 120.1° |
| C13 | C15 | C16 | H43 | 64.3° | 178.7° |
| C13 | C15 | C16 | H42 | 176.8° | 58.6° |
| C14 | C13 | C12 | H36 | 116.8° | 120.1° |
| C14 | C13 | C12 | N11 | 179.5° | 65.3° |
| C14 | C13 | C12 | H34 | 60.2° | 174.9° |
| C14 | C13 | C12 | H35 | 59.2° | 54.5° |
| C13 | C14 | H37 | H39 | 120.0° | 120.0° |
| C13 | C14 | H37 | H38 | 120.0° | 120.0° |
| C13 | C14 | H39 | H38 | 120.0° | 120.0° |
| C14 | C13 | C15 | H40 | 61.6° | 178.5° |
| C14 | C13 | C15 | H41 | 58.5° | 61.5° |
| N19 | C18 | C17 | H45 | 120.4° | 120.0° |
| N19 | C18 | C17 | H46 | 120.4° | 120.0° |
| N19 | C18 | C17 | C16 | 176.9° | 170.7° |
| C18 | N19 | C20 | H47 | 122.2° | 180.0° |
| N19 | C18 | C17 | N11 | 53.6° | 69.6° |
| C18 | N19 | C20 | N25 | 168.5° | 180.0° |
| C18 | N19 | C20 | C21 | 12.4° | 0.3° |
| N19 | C18 | C17 | H44 | 66.4° | 50.3° |
| N19 | C18 | H45 | H46 | 118.7° | 120.0° |
| C18 | C17 | C16 | N11 | 125.8° | 120.0° |
| C18 | C17 | C16 | H44 | 116.8° | 120.4° |
| C17 | C18 | N19 | C20 | 82.9° | 175.0° |
| C18 | C17 | N11 | H44 | 119.7° | 120.2° |
| C18 | C17 | N11 | C12 | 69.3° | 173.3° |
| C18 | C17 | N11 | C9 | 105.6° | 6.4° |
| C18 | C17 | C16 | H43 | 169.0° | 65.6° |
| C18 | C17 | C16 | H42 | 50.1° | 54.6° |
| C17 | C18 | H45 | H46 | 118.7° | 120.0° |
| C17 | C18 | N19 | H47 | 154.8° | 5.0° |
| C16 | C17 | N11 | H44 | 117.0° | 119.8° |
| C16 | C17 | N11 | C12 | 53.9° | 53.3° |
| C16 | C17 | N11 | C9 | 131.1° | 126.4° |
| C17 | C16 | C15 | H40 | 63.7° | 58.7° |
| C17 | C16 | C15 | H41 | 176.2° | 178.6° |
| C17 | C16 | H43 | H42 | 118.4° | 120.0° |
| C16 | C17 | C18 | H45 | 56.5° | 50.7° |
| C16 | C17 | C18 | H46 | 62.7° | 69.3° |
| C13 | C12 | N11 | C17 | 53.8° | 53.3° |
| C13 | C12 | N11 | H34 | 120.3° | 119.8° |
| C13 | C12 | N11 | H35 | 120.3° | 119.9° |
| C13 | C12 | N11 | C9 | 131.1° | 126.3° |
| C13 | C12 | H34 | H35 | 119.1° | 120.4° |
| C12 | C13 | C14 | H37 | 53.3° | 60.0° |
| C12 | C13 | C14 | H39 | 66.7° | 180.0° |
| C12 | C13 | C14 | H38 | 173.3° | 60.1° |
| C12 | C13 | C15 | H40 | 65.6° | 58.6° |
| C12 | C13 | C15 | H41 | 174.3° | 178.6° |
| N19 | C20 | N25 | C21 | 179.1° | 179.8° |
| N19 | C20 | N25 | C24 | 179.8° | 179.7° |
| N19 | C20 | C21 | C22 | 179.2° | 180.0° |
| C20 | N19 | C18 | H45 | 156.6° | 55.0° |
| C20 | N19 | C18 | H46 | 37.5° | 65.0° |
| N19 | C20 | C21 | H48 | 0.8° | 0.0° |
| C17 | N11 | C12 | C9 | 175.1° | 179.7° |
| C17 | N11 | C9 | O10 | 179.8° | 5.4° |
| C17 | N11 | C9 | C8 | 5.5° | 174.5° |
| C17 | N11 | C12 | H34 | 66.5° | 66.5° |
| C17 | N11 | C12 | H35 | 174.1° | 173.2° |
| N11 | C17 | C16 | H43 | 65.2° | 174.4° |
| N11 | C17 | C16 | H42 | 175.9° | 65.5° |
| N11 | C17 | C18 | H45 | 66.8° | 170.4° |
| N11 | C17 | C18 | H46 | 174.0° | 50.4° |
| C12 | N11 | C9 | O10 | 5.2° | 174.2° |
| C12 | N11 | C9 | C8 | 179.9° | 5.8° |
| N11 | C12 | H34 | H35 | 119.1° | 120.3° |
| N11 | C12 | C13 | H36 | 62.7° | 174.6° |
| C12 | N11 | C17 | H44 | 170.9° | 66.5° |
| N25 | C20 | C21 | C22 | 0.0° | 0.3° |
| C20 | N25 | C24 | C23 | 0.5° | 0.5° |
| N25 | C20 | N19 | H47 | 46.2° | 0.0° |
| N25 | C20 | C21 | H48 | 179.9° | 179.8° |
| C20 | N25 | C24 | H50 | 179.5° | 179.7° |
| C21 | C20 | N25 | C24 | 0.7° | 0.5° |
| C20 | C21 | C22 | H48 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.7° | 0.0° |
| C21 | C20 | N19 | H47 | 134.6° | 179.7° |
| C20 | C21 | C22 | H49 | 178.3° | 180.0° |
| N25 | C24 | C23 | H50 | 180.0° | 179.8° |
| N25 | C24 | C23 | C22 | 2.3° | 0.3° |
| N25 | C24 | C23 | BR1 | 179.9° | 179.8° |
| C21 | C22 | C23 | C24 | 2.9° | 0.0° |
| C21 | C22 | C23 | H49 | 180.0° | 180.0° |
| C21 | C22 | C23 | BR1 | 179.4° | 180.0° |
| N11 | C9 | O10 | C8 | 175.1° | 180.0° |
| N11 | C9 | C8 | C7 | 104.7° | 38.5° |
| N11 | C9 | C8 | C3 | 78.0° | 142.0° |
| C9 | N11 | C12 | H34 | 108.7° | 113.9° |
| C9 | N11 | C12 | H35 | 10.8° | 6.4° |
| C9 | N11 | C17 | H44 | 14.1° | 113.8° |
| C24 | C23 | C22 | BR1 | 177.7° | 180.0° |
| C24 | C23 | C22 | H49 | 177.1° | 180.0° |
| C23 | C22 | C21 | H48 | 178.3° | 180.0° |
| C22 | C23 | C24 | H50 | 177.7° | 179.9° |
| BR1 | C23 | C22 | H49 | 0.6° | 0.0° |
| BR1 | C23 | C24 | H50 | 0.1° | 0.0° |
| O10 | C9 | C8 | C7 | 80.1° | 141.5° |
| O10 | C9 | C8 | C3 | 97.2° | 38.0° |
| C9 | C8 | C7 | C3 | 177.3° | 179.5° |
| C9 | C8 | C7 | C6 | 179.5° | 180.0° |
| C9 | C8 | C3 | O2 | 0.7° | 0.2° |
| C9 | C8 | C3 | C4 | 178.7° | 180.0° |
| C9 | C8 | C7 | H33 | 0.5° | 0.2° |
| C8 | C7 | C6 | H33 | 180.0° | 179.8° |
| C7 | C8 | C3 | O2 | 177.9° | 179.7° |
| C7 | C8 | C3 | C4 | 1.4° | 0.5° |
| C8 | C7 | C6 | C5 | 0.8° | 0.2° |
| C8 | C7 | C6 | H32 | 179.2° | 179.7° |
| C3 | C8 | C7 | C6 | 2.2° | 0.5° |
| C8 | C3 | O2 | C4 | 179.3° | 179.8° |
| C8 | C3 | O2 | C1 | 178.3° | 90.2° |
| C8 | C3 | C4 | C5 | 0.7° | 0.2° |
| C8 | C3 | C4 | F27 | 178.8° | 179.7° |
| C3 | C8 | C7 | H33 | 177.8° | 179.7° |
| C7 | C6 | C5 | H32 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 1.4° | 0.1° |
| C7 | C6 | C5 | H31 | 178.6° | 180.0° |
| O2 | C3 | C4 | C5 | 180.0° | 180.0° |
| O2 | C3 | C4 | F27 | 1.9° | 0.0° |
| C3 | O2 | C1 | H28 | 180.0° | 180.0° |
| C3 | O2 | C1 | H30 | 60.0° | 60.0° |
| C3 | O2 | C1 | H29 | 60.0° | 60.0° |
| C1 | O2 | C3 | C4 | 2.4° | 90.0° |
| O2 | C1 | H28 | H30 | 120.0° | 120.0° |
| O2 | C1 | H28 | H29 | 120.0° | 120.0° |
| O2 | C1 | H30 | H29 | 120.0° | 120.0° |
| C3 | C4 | C5 | C6 | 2.2° | 0.1° |
| C3 | C4 | C5 | F27 | 178.2° | 180.0° |
| C3 | C4 | C5 | H31 | 177.8° | 179.9° |
| C6 | C5 | C4 | H31 | 180.0° | 179.9° |
| C6 | C5 | C4 | F27 | 179.7° | 180.0° |
| C5 | C6 | C7 | H33 | 179.3° | 180.0° |
| C4 | C5 | C6 | H32 | 178.6° | 180.0° |
| F27 | C4 | C5 | H31 | 0.3° | 0.1° |
| H28 | C1 | H30 | H29 | 120.0° | 120.0° |
| H31 | C5 | C6 | H32 | 1.4° | 0.1° |
| H32 | C6 | C7 | H33 | 0.8° | 0.1° |
| H34 | C12 | C13 | H36 | 177.0° | 54.8° |
| H35 | C12 | C13 | H36 | 57.6° | 65.6° |
| H36 | C13 | C14 | H37 | 63.4° | 179.9° |
| H36 | C13 | C14 | H39 | 176.7° | 59.9° |
| H36 | C13 | C14 | H38 | 56.7° | 60.1° |
| H36 | C13 | C15 | H40 | 178.3° | 61.4° |
| H36 | C13 | C15 | H41 | 58.2° | 58.6° |
| H37 | C14 | H39 | H38 | 120.0° | 120.0° |
| H40 | C15 | C16 | H43 | 175.8° | 61.4° |
| H40 | C15 | C16 | H42 | 56.9° | 178.5° |
| H41 | C15 | C16 | H43 | 55.7° | 58.5° |
| H41 | C15 | C16 | H42 | 63.2° | 61.6° |
| H43 | C16 | C17 | H44 | 52.2° | 54.8° |
| H42 | C16 | C17 | H44 | 66.7° | 174.9° |
| H44 | C17 | C18 | H45 | 173.2° | 69.7° |
| H44 | C17 | C18 | H46 | 54.0° | 170.4° |
| H45 | C18 | N19 | H47 | 34.4° | 125.0° |
| H46 | C18 | N19 | H47 | 84.7° | 115.0° |
| H48 | C21 | C22 | H49 | 1.7° | 0.1° |
