RXE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
BR4 | C34 | sing | 1.89Å | 1.94Å | |
BR3 | C32 | sing | 1.89Å | 1.95Å | |
C34 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
C34 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
C32 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
N25 | C26 | sing | 1.36Å | 1.36Å | Aromatic |
N25 | C24 | doub | 1.30Å | 1.33Å | Aromatic |
C26 | C27 | doub | 1.40Å | 1.37Å | Aromatic |
C30 | BR2 | sing | 1.89Å | 1.96Å | |
C30 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
C24 | N23 | sing | 1.36Å | 1.33Å | Aromatic |
C27 | C28 | sing | 1.39Å | 1.44Å | Aromatic |
C27 | N23 | sing | 1.38Å | 1.37Å | Aromatic |
C28 | BR1 | sing | 1.89Å | 1.96Å | |
N23 | C22 | sing | 1.46Å | 1.46Å | |
C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C03 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | C21 | sing | 1.53Å | 1.52Å | |
CL1 | C02 | sing | 1.74Å | 1.79Å | |
C20 | C21 | sing | 1.53Å | 1.53Å | |
C20 | C19 | sing | 1.53Å | 1.53Å | |
C02 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C09 | sing | 1.51Å | 1.53Å | |
C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
N18 | C19 | sing | 1.46Å | 1.45Å | |
N18 | C16 | sing | 1.35Å | 1.45Å | |
C09 | C10 | sing | 1.53Å | 1.53Å | |
C10 | N11 | sing | 1.47Å | 1.45Å | |
C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C07 | CL2 | sing | 1.74Å | 1.78Å | |
N11 | C12 | sing | 1.35Å | 1.45Å | |
C15 | C16 | sing | 1.51Å | 1.53Å | |
C15 | C14 | sing | 1.53Å | 1.53Å | |
C16 | O17 | doub | 1.21Å | 1.18Å | |
C12 | C14 | sing | 1.51Å | 1.53Å | |
C12 | O13 | doub | 1.21Å | 1.19Å | |
C03 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H2 | sing | 1.08Å | 1.08Å | |
C06 | H3 | sing | 1.08Å | 1.08Å | |
C09 | H4 | sing | 1.09Å | 1.10Å | |
C09 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C15 | H11 | sing | 1.09Å | 1.10Å | |
C19 | H12 | sing | 1.09Å | 1.10Å | |
C19 | H13 | sing | 1.09Å | 1.10Å | |
C20 | H14 | sing | 1.09Å | 1.10Å | |
C20 | H15 | sing | 1.09Å | 1.10Å | |
C21 | H16 | sing | 1.09Å | 1.10Å | |
C21 | H17 | sing | 1.09Å | 1.10Å | |
C22 | H18 | sing | 1.09Å | 1.10Å | |
C22 | H19 | sing | 1.09Å | 1.10Å | |
C24 | H20 | sing | 1.08Å | 1.08Å | |
N11 | H21 | sing | 0.97Å | 1.00Å | |
N18 | H22 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
BR4 | C34 | C32 | 120.2° | 120.1° |
BR4 | C34 | C26 | 119.4° | 120.1° |
BR3 | C32 | C34 | 118.6° | 119.7° |
BR3 | C32 | C30 | 120.7° | 119.8° |
C32 | C34 | C26 | 120.4° | 119.7° |
C34 | C32 | C30 | 120.7° | 120.5° |
C34 | C26 | N25 | 131.7° | 133.5° |
C34 | C26 | C27 | 120.0° | 119.5° |
C32 | C30 | BR2 | 118.5° | 119.8° |
C32 | C30 | C28 | 119.5° | 120.4° |
C26 | N25 | C24 | 107.5° | 109.6° |
N25 | C26 | C27 | 108.3° | 107.0° |
N25 | C24 | N23 | 109.9° | 110.1° |
N25 | C24 | H20 | 125.0° | 125.0° |
C26 | C27 | C28 | 120.1° | 120.0° |
C26 | C27 | N23 | 105.7° | 106.0° |
BR2 | C30 | C28 | 122.0° | 119.8° |
C30 | C28 | C27 | 119.3° | 119.8° |
C30 | C28 | BR1 | 119.3° | 120.1° |
C24 | N23 | C27 | 108.7° | 107.3° |
C24 | N23 | C22 | 124.5° | 126.4° |
N23 | C24 | H20 | 125.1° | 124.9° |
C28 | C27 | N23 | 134.2° | 134.0° |
C27 | C28 | BR1 | 121.4° | 120.1° |
C27 | N23 | C22 | 126.8° | 126.3° |
N23 | C22 | C21 | 109.2° | 109.5° |
N23 | C22 | H18 | 109.5° | 109.5° |
N23 | C22 | H19 | 109.5° | 109.5° |
C04 | C03 | C02 | 119.4° | 120.0° |
C03 | C04 | C05 | 120.3° | 120.0° |
C04 | C03 | H1 | 120.3° | 120.0° |
C03 | C04 | H2 | 119.9° | 120.0° |
C03 | C02 | CL1 | 120.3° | 120.0° |
C03 | C02 | C07 | 120.5° | 120.0° |
C02 | C03 | H1 | 120.3° | 120.0° |
C04 | C05 | C09 | 118.8° | 120.0° |
C04 | C05 | C06 | 120.5° | 120.0° |
C05 | C04 | H2 | 119.9° | 120.0° |
C22 | C21 | C20 | 110.3° | 109.5° |
C22 | C21 | H16 | 109.2° | 109.5° |
C22 | C21 | H17 | 109.3° | 109.4° |
C21 | C22 | H18 | 109.6° | 109.5° |
C21 | C22 | H19 | 109.5° | 109.4° |
CL1 | C02 | C07 | 119.2° | 120.0° |
C21 | C20 | C19 | 110.3° | 109.5° |
C21 | C20 | H14 | 109.2° | 109.5° |
C21 | C20 | H15 | 109.3° | 109.4° |
C20 | C21 | H16 | 109.3° | 109.5° |
C20 | C21 | H17 | 109.3° | 109.5° |
C20 | C19 | N18 | 111.3° | 109.5° |
C20 | C19 | H12 | 109.0° | 109.5° |
C20 | C19 | H13 | 109.0° | 109.5° |
C19 | C20 | H14 | 109.3° | 109.5° |
C19 | C20 | H15 | 109.2° | 109.5° |
C02 | C07 | C06 | 120.4° | 119.9° |
C02 | C07 | CL2 | 118.6° | 120.0° |
C09 | C05 | C06 | 120.7° | 120.0° |
C05 | C09 | C10 | 113.6° | 109.5° |
C05 | C09 | H4 | 108.4° | 109.5° |
C05 | C09 | H5 | 108.4° | 109.5° |
C05 | C06 | C07 | 119.0° | 120.0° |
C05 | C06 | H3 | 120.5° | 120.0° |
C19 | N18 | C16 | 117.7° | 120.0° |
N18 | C19 | H12 | 109.0° | 109.5° |
N18 | C19 | H13 | 109.0° | 109.5° |
C19 | N18 | H22 | 121.1° | 120.0° |
N18 | C16 | C15 | 120.9° | 120.1° |
N18 | C16 | O17 | 119.3° | 119.9° |
C16 | N18 | H22 | 121.1° | 119.9° |
C09 | C10 | N11 | 108.2° | 109.5° |
C10 | C09 | H4 | 108.4° | 109.4° |
C10 | C09 | H5 | 108.4° | 109.5° |
C09 | C10 | H6 | 109.8° | 109.5° |
C09 | C10 | H7 | 109.8° | 109.5° |
C10 | N11 | C12 | 121.1° | 120.0° |
N11 | C10 | H6 | 109.8° | 109.5° |
N11 | C10 | H7 | 109.8° | 109.5° |
C10 | N11 | H21 | 119.5° | 120.0° |
C06 | C07 | CL2 | 121.0° | 120.0° |
C07 | C06 | H3 | 120.5° | 120.0° |
N11 | C12 | C14 | 118.9° | 120.0° |
N11 | C12 | O13 | 121.2° | 120.0° |
C12 | N11 | H21 | 119.4° | 120.0° |
C16 | C15 | C14 | 113.6° | 109.5° |
C15 | C16 | O17 | 119.9° | 120.0° |
C16 | C15 | H10 | 108.5° | 109.5° |
C16 | C15 | H11 | 108.4° | 109.4° |
C15 | C14 | C12 | 113.6° | 109.5° |
C15 | C14 | H8 | 108.5° | 109.4° |
C15 | C14 | H9 | 108.4° | 109.5° |
C14 | C15 | H10 | 108.4° | 109.5° |
C14 | C15 | H11 | 108.5° | 109.5° |
C14 | C12 | O13 | 119.9° | 120.0° |
C12 | C14 | H8 | 108.4° | 109.5° |
C12 | C14 | H9 | 108.4° | 109.5° |
H4 | C09 | H5 | 109.5° | 109.5° |
H6 | C10 | H7 | 109.4° | 109.4° |
H8 | C14 | H9 | 109.4° | 109.5° |
H10 | C15 | H11 | 109.5° | 109.4° |
H12 | C19 | H13 | 109.5° | 109.5° |
H14 | C20 | H15 | 109.5° | 109.5° |
H16 | C21 | H17 | 109.4° | 109.5° |
H18 | C22 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
BR4 | C34 | C32 | BR3 | 0.1° | 0.1° |
BR4 | C34 | C32 | C26 | 180.0° | 179.9° |
BR4 | C34 | C32 | C30 | 180.0° | 180.0° |
BR4 | C34 | C26 | N25 | 0.1° | 0.7° |
BR4 | C34 | C26 | C27 | 180.0° | 180.0° |
BR3 | C32 | C34 | C30 | 180.0° | 179.9° |
BR3 | C32 | C34 | C26 | 179.9° | 180.0° |
BR3 | C32 | C30 | BR2 | 0.1° | 0.0° |
BR3 | C32 | C30 | C28 | 179.8° | 180.0° |
C32 | C34 | C26 | N25 | 179.9° | 179.4° |
C32 | C34 | C26 | C27 | 0.0° | 0.1° |
C34 | C32 | C30 | BR2 | 180.0° | 180.0° |
C34 | C32 | C30 | C28 | 0.1° | 0.1° |
C26 | C34 | C32 | C30 | 0.1° | 0.1° |
C34 | C26 | N25 | C27 | 179.9° | 179.4° |
C34 | C26 | N25 | C24 | 179.9° | 179.7° |
C34 | C26 | C27 | C28 | 0.1° | 0.0° |
C34 | C26 | C27 | N23 | 179.6° | 179.9° |
C32 | C30 | BR2 | C28 | 179.9° | 180.0° |
C32 | C30 | C28 | C27 | 0.2° | 0.0° |
C32 | C30 | C28 | BR1 | 179.9° | 180.0° |
C26 | N25 | C24 | N23 | 0.2° | 0.1° |
N25 | C26 | C27 | C28 | 180.0° | 179.5° |
N25 | C26 | C27 | N23 | 0.5° | 0.4° |
C26 | N25 | C24 | H20 | 179.8° | 179.8° |
C24 | N25 | C26 | C27 | 0.2° | 0.3° |
N25 | C24 | N23 | H20 | 180.0° | 179.8° |
N25 | C24 | N23 | C27 | 0.5° | 0.2° |
N25 | C24 | N23 | C22 | 179.8° | 179.8° |
C26 | C27 | C28 | C30 | 0.2° | 0.0° |
C26 | C27 | N23 | C24 | 0.6° | 0.3° |
C26 | C27 | C28 | N23 | 179.4° | 179.9° |
C26 | C27 | C28 | BR1 | 180.0° | 180.0° |
C26 | C27 | N23 | C22 | 179.9° | 179.6° |
BR2 | C30 | C28 | C27 | 179.9° | 180.0° |
BR2 | C30 | C28 | BR1 | 0.1° | 0.0° |
C30 | C28 | C27 | BR1 | 179.9° | 180.0° |
C30 | C28 | C27 | N23 | 179.6° | 179.9° |
C24 | N23 | C27 | C28 | 179.9° | 179.5° |
C24 | N23 | C27 | C22 | 179.3° | 179.9° |
C24 | N23 | C22 | C21 | 51.3° | 95.0° |
C24 | N23 | C22 | H18 | 68.7° | 145.0° |
C24 | N23 | C22 | H19 | 171.3° | 25.0° |
C28 | C27 | N23 | C22 | 0.6° | 0.5° |
N23 | C27 | C28 | BR1 | 0.6° | 0.1° |
C27 | N23 | C22 | C21 | 127.9° | 85.1° |
C27 | N23 | C22 | H18 | 112.1° | 34.9° |
C27 | N23 | C22 | H19 | 7.9° | 154.9° |
C27 | N23 | C24 | H20 | 179.5° | 180.0° |
N23 | C22 | C21 | H18 | 120.0° | 120.0° |
N23 | C22 | C21 | H19 | 120.0° | 120.0° |
N23 | C22 | C21 | C20 | 62.9° | 180.0° |
N23 | C22 | C21 | H16 | 57.3° | 60.0° |
N23 | C22 | C21 | H17 | 177.0° | 60.0° |
N23 | C22 | H18 | H19 | 120.1° | 120.0° |
C22 | N23 | C24 | H20 | 0.1° | 0.1° |
C04 | C03 | C02 | H1 | 180.0° | 179.9° |
C03 | C04 | C05 | H2 | 180.0° | 180.0° |
C04 | C03 | C02 | CL1 | 179.9° | 179.7° |
C04 | C03 | C02 | C07 | 0.2° | 0.0° |
C03 | C04 | C05 | C09 | 179.8° | 180.0° |
C03 | C04 | C05 | C06 | 0.1° | 0.0° |
C02 | C03 | C04 | C05 | 0.2° | 0.0° |
C03 | C02 | CL1 | C07 | 180.0° | 179.7° |
C03 | C02 | C07 | C06 | 0.2° | 0.0° |
C03 | C02 | C07 | CL2 | 179.9° | 180.0° |
C02 | C03 | C04 | H2 | 179.9° | 180.0° |
C04 | C05 | C09 | C06 | 179.7° | 180.0° |
C04 | C05 | C09 | C10 | 128.5° | 90.0° |
C04 | C05 | C06 | C07 | 0.1° | 0.0° |
C05 | C04 | C03 | H1 | 179.8° | 180.0° |
C04 | C05 | C06 | H3 | 179.9° | 179.9° |
C04 | C05 | C09 | H4 | 110.9° | 150.0° |
C04 | C05 | C09 | H5 | 7.9° | 30.0° |
C22 | C21 | C20 | H16 | 120.1° | 120.0° |
C22 | C21 | C20 | H17 | 120.1° | 120.0° |
C22 | C21 | C20 | C19 | 134.8° | 180.0° |
C22 | C21 | C20 | H14 | 14.7° | 60.0° |
C22 | C21 | C20 | H15 | 105.1° | 60.0° |
C22 | C21 | H16 | H17 | 119.6° | 120.0° |
C21 | C22 | H18 | H19 | 120.1° | 120.0° |
CL1 | C02 | C07 | C06 | 179.9° | 179.7° |
CL1 | C02 | C07 | CL2 | 0.0° | 0.3° |
CL1 | C02 | C03 | H1 | 0.2° | 0.3° |
C21 | C20 | C19 | H14 | 120.1° | 120.0° |
C21 | C20 | C19 | H15 | 120.1° | 120.0° |
C21 | C20 | C19 | N18 | 174.7° | 180.0° |
C21 | C20 | C19 | H12 | 54.4° | 60.0° |
C21 | C20 | C19 | H13 | 65.0° | 60.0° |
C21 | C20 | H14 | H15 | 119.6° | 120.0° |
C20 | C21 | H16 | H17 | 119.6° | 120.0° |
C20 | C21 | C22 | H18 | 177.1° | 60.0° |
C20 | C21 | C22 | H19 | 57.1° | 60.0° |
C20 | C19 | N18 | H12 | 120.3° | 120.0° |
C20 | C19 | N18 | H13 | 120.3° | 120.0° |
C20 | C19 | N18 | C16 | 126.9° | 180.0° |
C20 | C19 | H12 | H13 | 119.2° | 120.0° |
C19 | C20 | H14 | H15 | 119.6° | 120.0° |
C19 | C20 | C21 | H16 | 105.1° | 60.0° |
C19 | C20 | C21 | H17 | 14.6° | 60.0° |
C20 | C19 | N18 | H22 | 53.2° | 0.1° |
C02 | C07 | C06 | C05 | 0.1° | 0.0° |
C02 | C07 | C06 | CL2 | 179.9° | 180.0° |
C07 | C02 | C03 | H1 | 179.8° | 180.0° |
C02 | C07 | C06 | H3 | 179.9° | 179.9° |
C05 | C09 | C10 | H4 | 120.6° | 120.0° |
C05 | C09 | C10 | H5 | 120.6° | 120.0° |
C05 | C09 | C10 | N11 | 173.9° | 180.0° |
C09 | C05 | C06 | C07 | 179.8° | 180.0° |
C09 | C05 | C04 | H2 | 0.2° | 0.0° |
C09 | C05 | C06 | H3 | 0.2° | 0.1° |
C05 | C09 | H4 | H5 | 118.1° | 120.0° |
C05 | C09 | C10 | H6 | 54.1° | 60.0° |
C05 | C09 | C10 | H7 | 66.3° | 60.0° |
C06 | C05 | C09 | C10 | 51.8° | 90.0° |
C05 | C06 | C07 | H3 | 180.0° | 179.9° |
C05 | C06 | C07 | CL2 | 180.0° | 180.0° |
C06 | C05 | C04 | H2 | 179.9° | 180.0° |
C06 | C05 | C09 | H4 | 68.8° | 30.0° |
C06 | C05 | C09 | H5 | 172.4° | 150.0° |
C19 | N18 | C16 | H22 | 180.0° | 179.9° |
C19 | N18 | C16 | C15 | 178.6° | 180.0° |
C19 | N18 | C16 | O17 | 0.2° | 0.1° |
N18 | C19 | H12 | H13 | 119.2° | 120.0° |
N18 | C19 | C20 | H14 | 65.2° | 60.0° |
N18 | C19 | C20 | H15 | 54.6° | 60.0° |
N18 | C16 | C15 | O17 | 178.4° | 180.0° |
N18 | C16 | C15 | C14 | 114.7° | 180.0° |
N18 | C16 | C15 | H10 | 124.7° | 60.0° |
N18 | C16 | C15 | H11 | 5.9° | 59.9° |
C16 | N18 | C19 | H12 | 112.9° | 60.0° |
C16 | N18 | C19 | H13 | 6.6° | 60.0° |
C09 | C10 | N11 | H6 | 119.8° | 120.0° |
C09 | C10 | N11 | H7 | 119.8° | 120.1° |
C09 | C10 | N11 | C12 | 70.4° | 180.0° |
C10 | C09 | H4 | H5 | 118.1° | 120.0° |
C09 | C10 | H6 | H7 | 120.6° | 120.0° |
C09 | C10 | N11 | H21 | 109.6° | 0.1° |
C10 | N11 | C12 | H21 | 180.0° | 179.9° |
C10 | N11 | C12 | C14 | 180.0° | 180.0° |
C10 | N11 | C12 | O13 | 0.2° | 0.1° |
N11 | C10 | C09 | H4 | 65.5° | 60.0° |
N11 | C10 | C09 | H5 | 53.3° | 60.0° |
N11 | C10 | H6 | H7 | 120.6° | 120.0° |
CL2 | C07 | C06 | H3 | 0.0° | 0.1° |
N11 | C12 | C14 | C15 | 9.4° | 180.0° |
N11 | C12 | C14 | O13 | 179.8° | 180.0° |
C12 | N11 | C10 | H6 | 169.7° | 60.0° |
C12 | N11 | C10 | H7 | 49.4° | 59.9° |
N11 | C12 | C14 | H8 | 111.2° | 60.0° |
N11 | C12 | C14 | H9 | 130.0° | 59.9° |
C16 | C15 | C14 | H10 | 120.6° | 120.0° |
C16 | C15 | C14 | H11 | 120.6° | 120.0° |
C16 | C15 | C14 | C12 | 166.1° | 180.0° |
C16 | C15 | C14 | H8 | 73.3° | 60.0° |
C16 | C15 | C14 | H9 | 45.5° | 60.0° |
C16 | C15 | H10 | H11 | 118.1° | 119.9° |
C15 | C16 | N18 | H22 | 1.3° | 0.1° |
C14 | C15 | C16 | O17 | 63.7° | 0.0° |
C15 | C14 | C12 | H8 | 120.6° | 120.0° |
C15 | C14 | C12 | H9 | 120.6° | 120.1° |
C15 | C14 | C12 | O13 | 170.3° | 0.1° |
C15 | C14 | H8 | H9 | 118.1° | 120.0° |
C14 | C15 | H10 | H11 | 118.1° | 120.0° |
O17 | C16 | C15 | H10 | 56.9° | 120.1° |
O17 | C16 | C15 | H11 | 175.7° | 120.0° |
O17 | C16 | N18 | H22 | 179.7° | 180.0° |
C12 | C14 | H8 | H9 | 118.1° | 120.0° |
C12 | C14 | C15 | H10 | 45.5° | 60.0° |
C12 | C14 | C15 | H11 | 73.3° | 60.0° |
C14 | C12 | N11 | H21 | 0.0° | 0.1° |
O13 | C12 | C14 | H8 | 69.0° | 120.0° |
O13 | C12 | C14 | H9 | 49.7° | 120.0° |
O13 | C12 | N11 | H21 | 179.8° | 180.0° |
H1 | C03 | C04 | H2 | 0.2° | 0.0° |
H4 | C09 | C10 | H6 | 174.7° | 180.0° |
H4 | C09 | C10 | H7 | 54.3° | 60.0° |
H5 | C09 | C10 | H6 | 66.5° | 60.0° |
H5 | C09 | C10 | H7 | 173.1° | 180.0° |
H6 | C10 | N11 | H21 | 10.2° | 120.1° |
H7 | C10 | N11 | H21 | 130.6° | 120.0° |
H8 | C14 | C15 | H10 | 166.1° | 180.0° |
H8 | C14 | C15 | H11 | 47.4° | 60.0° |
H9 | C14 | C15 | H10 | 75.1° | 60.0° |
H9 | C14 | C15 | H11 | 166.1° | NaN° |
H12 | C19 | C20 | H14 | 174.5° | 60.0° |
H12 | C19 | C20 | H15 | 65.7° | 179.9° |
H12 | C19 | N18 | H22 | 67.1° | 120.0° |
H13 | C19 | C20 | H14 | 55.1° | 180.0° |
H13 | C19 | C20 | H15 | 174.8° | 60.0° |
H13 | C19 | N18 | H22 | 173.4° | 120.0° |
H14 | C20 | C21 | H16 | 134.8° | NaN° |
H14 | C20 | C21 | H17 | 105.5° | 60.0° |
H15 | C20 | C21 | H16 | 15.0° | 60.0° |
H15 | C20 | C21 | H17 | 134.8° | 180.0° |
H16 | C21 | C22 | H18 | 62.7° | 180.0° |
H16 | C21 | C22 | H19 | 177.2° | 60.0° |
H17 | C21 | C22 | H18 | 57.0° | 60.0° |
H17 | C21 | C22 | H19 | 63.1° | NaN° |