4XE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| C15 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C9 | sing | 1.47Å | 1.47Å | |
| N4 | C5 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C8 | N7 | sing | 1.47Å | 1.49Å | |
| C6 | N7 | sing | 1.47Å | 1.49Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C8 | H25 | sing | 1.09Å | 1.10Å | |
| C8 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C12 | H31 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| N7 | H23 | sing | 1.01Å | 1.00Å | |
| N7 | H22 | sing | 1.01Å | 1.00Å | |
| C9 | H26 | sing | 1.09Å | 1.10Å | |
| C9 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 110.7° | 109.6° |
| C13 | C12 | C11 | 111.2° | 109.3° |
| C13 | C12 | H31 | 109.0° | 109.5° |
| C13 | C12 | H30 | 109.0° | 109.6° |
| C12 | C13 | H32 | 109.2° | 109.5° |
| C12 | C13 | H33 | 109.1° | 109.4° |
| C13 | C14 | C15 | 110.7° | 109.3° |
| C14 | C13 | H32 | 109.2° | 109.4° |
| C14 | C13 | H33 | 109.2° | 109.4° |
| C13 | C14 | H35 | 109.2° | 109.5° |
| C13 | C14 | H34 | 109.2° | 109.5° |
| C12 | C11 | N10 | 111.0° | 108.8° |
| C12 | C11 | H29 | 109.1° | 109.6° |
| C12 | C11 | H28 | 109.1° | 109.7° |
| C11 | C12 | H31 | 109.1° | 109.5° |
| C11 | C12 | H30 | 109.0° | 109.4° |
| C14 | C15 | N10 | 110.8° | 108.8° |
| C15 | C14 | H35 | 109.2° | 109.5° |
| C15 | C14 | H34 | 109.1° | 109.5° |
| C14 | C15 | H37 | 109.1° | 109.6° |
| C14 | C15 | H36 | 109.1° | 109.5° |
| C11 | N10 | C15 | 113.6° | 118.7° |
| C11 | N10 | C2 | 117.1° | 120.7° |
| N10 | C11 | H29 | 109.1° | 109.6° |
| N10 | C11 | H28 | 109.1° | 109.6° |
| C15 | N10 | C2 | 121.5° | 120.6° |
| N10 | C15 | H37 | 109.1° | 109.6° |
| N10 | C15 | H36 | 109.1° | 109.6° |
| N10 | C2 | O1 | 121.2° | 120.0° |
| N10 | C2 | C3 | 117.3° | 120.0° |
| O1 | C2 | C3 | 121.4° | 120.0° |
| C2 | C3 | N4 | 116.8° | 109.5° |
| C2 | C3 | H16 | 107.6° | 109.5° |
| C2 | C3 | H17 | 107.6° | 109.5° |
| C3 | N4 | C9 | 113.7° | 111.0° |
| C3 | N4 | C5 | 113.2° | 111.0° |
| N4 | C3 | H16 | 107.6° | 109.5° |
| N4 | C3 | H17 | 107.6° | 109.5° |
| C9 | N4 | C5 | 111.5° | 110.8° |
| N4 | C9 | C8 | 111.1° | 109.4° |
| N4 | C9 | H26 | 109.1° | 109.5° |
| N4 | C9 | H27 | 109.0° | 109.5° |
| N4 | C5 | C6 | 110.5° | 109.3° |
| N4 | C5 | H19 | 109.2° | 109.5° |
| N4 | C5 | H18 | 109.2° | 109.5° |
| C9 | C8 | N7 | 110.2° | 109.5° |
| C9 | C8 | H25 | 109.3° | 109.4° |
| C9 | C8 | H24 | 109.3° | 109.4° |
| C8 | C9 | H26 | 109.0° | 109.5° |
| C8 | C9 | H27 | 109.1° | 109.5° |
| C5 | C6 | N7 | 110.2° | 109.5° |
| C6 | C5 | H19 | 109.2° | 109.5° |
| C6 | C5 | H18 | 109.2° | 109.5° |
| C5 | C6 | H20 | 109.3° | 109.4° |
| C5 | C6 | H21 | 109.3° | 109.5° |
| C8 | N7 | C6 | 111.5° | 109.5° |
| N7 | C8 | H25 | 109.3° | 109.5° |
| N7 | C8 | H24 | 109.3° | 109.5° |
| C8 | N7 | H23 | 108.9° | 109.5° |
| C8 | N7 | H22 | 109.0° | 109.5° |
| N7 | C6 | H20 | 109.3° | 109.4° |
| N7 | C6 | H21 | 109.3° | 109.4° |
| C6 | N7 | H23 | 109.0° | 109.4° |
| C6 | N7 | H22 | 109.0° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.5° |
| H19 | C5 | H18 | 109.5° | 109.6° |
| H20 | C6 | H21 | 109.5° | 109.5° |
| H25 | C8 | H24 | 109.5° | 109.5° |
| H29 | C11 | H28 | 109.4° | 109.5° |
| H31 | C12 | H30 | 109.5° | 109.5° |
| H32 | C13 | H33 | 109.5° | 109.4° |
| H35 | C14 | H34 | 109.5° | 109.5° |
| H37 | C15 | H36 | 109.4° | 109.7° |
| H23 | N7 | H22 | 109.5° | 109.4° |
| H26 | C9 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H32 | 120.2° | 120.1° |
| C12 | C13 | C14 | H33 | 120.1° | 120.0° |
| C13 | C12 | C11 | H31 | 120.2° | 120.0° |
| C13 | C12 | C11 | H30 | 120.2° | 120.0° |
| C12 | C13 | C14 | C15 | 55.0° | 61.4° |
| C13 | C12 | C11 | N10 | 53.8° | 54.6° |
| C13 | C12 | C11 | H29 | 174.0° | 174.4° |
| C13 | C12 | C11 | H28 | 66.5° | 65.3° |
| C13 | C12 | H31 | H30 | 119.2° | 120.2° |
| C12 | C13 | H32 | H33 | 119.4° | 120.0° |
| C12 | C13 | C14 | H35 | 175.2° | 178.6° |
| C12 | C13 | C14 | H34 | 65.2° | 58.6° |
| C14 | C13 | C12 | C11 | 54.2° | 61.4° |
| C13 | C14 | C15 | H35 | 120.2° | 119.9° |
| C13 | C14 | C15 | H34 | 120.2° | 119.9° |
| C13 | C14 | C15 | N10 | 55.6° | 54.6° |
| C14 | C13 | C12 | H31 | 66.0° | 178.7° |
| C14 | C13 | C12 | H30 | 174.5° | 58.5° |
| C14 | C13 | H32 | H33 | 119.5° | 119.9° |
| C13 | C14 | H35 | H34 | 119.4° | 120.0° |
| C13 | C14 | C15 | H37 | 64.6° | 65.2° |
| C13 | C14 | C15 | H36 | 175.8° | 174.4° |
| C12 | C11 | N10 | H29 | 120.2° | 119.8° |
| C12 | C11 | N10 | H28 | 120.2° | 119.9° |
| C12 | C11 | N10 | C15 | 55.6° | 53.6° |
| C12 | C11 | N10 | C2 | 154.6° | 126.4° |
| C12 | C11 | H29 | H28 | 119.3° | 120.4° |
| C11 | C12 | H31 | H30 | 119.2° | 120.0° |
| C11 | C12 | C13 | H32 | 66.0° | 58.7° |
| C11 | C12 | C13 | H33 | 174.4° | 178.6° |
| C14 | C15 | N10 | C11 | 56.6° | 53.6° |
| C14 | C15 | N10 | H37 | 120.2° | 119.8° |
| C14 | C15 | N10 | H36 | 120.2° | 119.7° |
| C14 | C15 | N10 | C2 | 155.2° | 126.4° |
| C15 | C14 | C13 | H32 | 65.2° | 58.7° |
| C15 | C14 | C13 | H33 | 175.1° | 178.6° |
| C15 | C14 | H35 | H34 | 119.4° | 120.1° |
| C14 | C15 | H37 | H36 | 119.4° | 120.3° |
| C11 | N10 | C15 | C2 | 148.2° | 180.0° |
| C11 | N10 | C2 | O1 | 2.0° | 0.0° |
| C11 | N10 | C2 | C3 | 178.2° | 179.7° |
| N10 | C11 | H29 | H28 | 119.3° | 120.2° |
| N10 | C11 | C12 | H31 | 66.5° | 174.6° |
| N10 | C11 | C12 | H30 | 174.0° | 65.4° |
| C11 | N10 | C15 | H37 | 63.6° | 66.2° |
| C11 | N10 | C15 | H36 | 176.8° | 173.3° |
| C15 | N10 | C2 | O1 | 145.2° | 180.0° |
| C15 | N10 | C2 | C3 | 34.6° | 0.2° |
| C15 | N10 | C11 | H29 | 175.9° | 173.4° |
| C15 | N10 | C11 | H28 | 64.6° | 66.4° |
| N10 | C15 | C14 | H35 | 175.8° | 174.6° |
| N10 | C15 | C14 | H34 | 64.6° | 65.3° |
| N10 | C15 | H37 | H36 | 119.3° | 120.4° |
| N10 | C2 | O1 | C3 | 179.8° | 179.7° |
| N10 | C2 | C3 | N4 | 167.3° | 179.7° |
| N10 | C2 | C3 | H16 | 71.7° | 60.3° |
| N10 | C2 | C3 | H17 | 46.2° | 59.7° |
| C2 | N10 | C11 | H29 | 34.4° | 6.5° |
| C2 | N10 | C11 | H28 | 85.1° | 113.7° |
| C2 | N10 | C15 | H37 | 84.6° | 113.8° |
| C2 | N10 | C15 | H36 | 34.9° | 6.6° |
| O1 | C2 | C3 | N4 | 12.9° | 0.0° |
| O1 | C2 | C3 | H16 | 108.1° | 120.0° |
| O1 | C2 | C3 | H17 | 134.0° | 120.0° |
| C2 | C3 | N4 | H16 | 121.0° | 120.0° |
| C2 | C3 | N4 | H17 | 121.1° | 120.0° |
| C2 | C3 | N4 | C9 | 57.8° | 170.0° |
| C2 | C3 | N4 | C5 | 70.9° | 66.3° |
| C2 | C3 | H16 | H17 | 116.7° | 120.0° |
| C3 | N4 | C9 | C5 | 129.5° | 123.8° |
| C3 | N4 | C9 | C8 | 173.4° | 177.6° |
| C3 | N4 | C5 | C6 | 172.9° | 177.6° |
| N4 | C3 | H16 | H17 | 116.7° | 120.0° |
| C3 | N4 | C5 | H19 | 67.0° | 62.5° |
| C3 | N4 | C5 | H18 | 52.7° | 57.7° |
| C3 | N4 | C9 | H26 | 53.2° | 57.6° |
| C3 | N4 | C9 | H27 | 66.3° | 62.4° |
| N4 | C9 | C8 | H26 | 120.3° | 120.0° |
| N4 | C9 | C8 | H27 | 120.2° | 120.0° |
| C9 | N4 | C5 | C6 | 57.4° | 58.6° |
| N4 | C9 | C8 | N7 | 55.7° | 59.2° |
| C9 | N4 | C3 | H16 | 178.8° | 50.0° |
| C9 | N4 | C3 | H17 | 63.3° | 70.0° |
| C9 | N4 | C5 | H19 | 62.8° | 61.3° |
| C9 | N4 | C5 | H18 | 177.5° | 178.5° |
| N4 | C9 | C8 | H25 | 64.4° | 179.2° |
| N4 | C9 | C8 | H24 | 175.8° | 60.8° |
| N4 | C9 | H26 | H27 | 119.3° | 120.0° |
| C5 | N4 | C9 | C8 | 57.1° | 58.6° |
| N4 | C5 | C6 | H19 | 120.1° | 119.9° |
| N4 | C5 | C6 | H18 | 120.1° | 119.9° |
| N4 | C5 | C6 | N7 | 56.6° | 59.2° |
| C5 | N4 | C3 | H16 | 50.2° | 173.7° |
| C5 | N4 | C3 | H17 | 168.1° | 53.7° |
| N4 | C5 | H19 | H18 | 119.5° | 120.1° |
| N4 | C5 | C6 | H20 | 176.7° | 179.1° |
| N4 | C5 | C6 | H21 | 63.5° | 60.8° |
| C5 | N4 | C9 | H26 | 177.4° | 178.6° |
| C5 | N4 | C9 | H27 | 63.1° | 61.4° |
| C9 | C8 | N7 | H25 | 120.1° | 120.0° |
| C9 | C8 | N7 | H24 | 120.1° | 120.0° |
| C9 | C8 | N7 | C6 | 55.9° | 60.7° |
| C9 | C8 | H25 | H24 | 119.7° | 119.9° |
| C9 | C8 | N7 | H23 | 176.2° | 59.3° |
| C9 | C8 | N7 | H22 | 64.4° | 179.3° |
| C8 | C9 | H26 | H27 | 119.2° | 120.1° |
| C5 | C6 | N7 | C8 | 56.5° | 60.7° |
| C5 | C6 | N7 | H20 | 120.1° | 120.0° |
| C5 | C6 | N7 | H21 | 120.1° | 120.1° |
| C6 | C5 | H19 | H18 | 119.6° | 120.1° |
| C5 | C6 | H20 | H21 | 119.7° | 120.1° |
| C5 | C6 | N7 | H23 | 176.8° | 59.3° |
| C5 | C6 | N7 | H22 | 63.8° | 179.2° |
| C8 | N7 | C6 | H23 | 120.3° | 120.0° |
| C8 | N7 | C6 | H22 | 120.3° | 120.1° |
| C8 | N7 | C6 | H20 | 176.6° | 179.3° |
| C8 | N7 | C6 | H21 | 63.6° | 59.3° |
| N7 | C8 | H25 | H24 | 119.7° | 120.1° |
| C8 | N7 | H23 | H22 | 119.1° | 120.0° |
| N7 | C8 | C9 | H26 | 176.0° | 179.2° |
| N7 | C8 | C9 | H27 | 64.5° | 60.8° |
| N7 | C6 | C5 | H19 | 63.6° | 60.7° |
| N7 | C6 | C5 | H18 | 176.7° | 179.1° |
| N7 | C6 | H20 | H21 | 119.7° | 119.9° |
| C6 | N7 | C8 | H25 | 64.2° | 179.3° |
| C6 | N7 | C8 | H24 | 176.0° | 59.3° |
| C6 | N7 | H23 | H22 | 119.1° | 119.9° |
| H19 | C5 | C6 | H20 | 56.5° | 59.2° |
| H19 | C5 | C6 | H21 | 176.3° | 179.2° |
| H18 | C5 | C6 | H20 | 63.2° | 60.9° |
| H18 | C5 | C6 | H21 | 56.6° | 59.1° |
| H20 | C6 | N7 | H23 | 63.1° | 60.7° |
| H20 | C6 | N7 | H22 | 56.3° | 59.2° |
| H21 | C6 | N7 | H23 | 56.7° | 179.3° |
| H21 | C6 | N7 | H22 | 176.1° | 60.7° |
| H25 | C8 | N7 | H23 | 56.1° | 60.7° |
| H25 | C8 | N7 | H22 | 175.5° | 59.3° |
| H25 | C8 | C9 | H26 | 55.8° | 60.8° |
| H25 | C8 | C9 | H27 | 175.4° | 59.3° |
| H24 | C8 | N7 | H23 | 63.7° | 179.3° |
| H24 | C8 | N7 | H22 | 55.7° | 60.8° |
| H24 | C8 | C9 | H26 | 63.9° | 59.2° |
| H24 | C8 | C9 | H27 | 55.6° | 179.2° |
| H29 | C11 | C12 | H31 | 53.8° | 65.6° |
| H29 | C11 | C12 | H30 | 65.7° | 54.5° |
| H28 | C11 | C12 | H31 | 173.3° | 54.7° |
| H28 | C11 | C12 | H30 | 53.8° | 174.8° |
| H31 | C12 | C13 | H32 | 173.8° | 61.3° |
| H31 | C12 | C13 | H33 | 54.1° | 58.7° |
| H30 | C12 | C13 | H32 | 54.3° | 178.6° |
| H30 | C12 | C13 | H33 | 65.4° | 61.5° |
| H32 | C13 | C14 | H35 | 55.0° | 61.3° |
| H32 | C13 | C14 | H34 | 174.6° | 178.6° |
| H33 | C13 | C14 | H35 | 64.7° | 58.6° |
| H33 | C13 | C14 | H34 | 55.0° | 61.4° |
| H35 | C14 | C15 | H37 | 55.5° | 54.8° |
| H35 | C14 | C15 | H36 | 64.0° | 65.6° |
| H34 | C14 | C15 | H37 | 175.2° | 174.9° |
| H34 | C14 | C15 | H36 | 55.6° | 54.5° |
