X39
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| N1 | C22 | sing | 1.38Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | N5 | sing | 1.47Å | 1.50Å | |
| C4 | C9 | sing | 1.53Å | 1.53Å | |
| C4 | C11 | sing | 1.51Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C11 | O12 | doub | 1.21Å | 1.20Å | |
| C11 | N13 | sing | 1.35Å | 1.33Å | |
| N13 | C14 | sing | 1.47Å | 1.45Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | CL1 | sing | 1.74Å | 1.73Å | |
| C18 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | N23 | sing | 1.33Å | 1.35Å | Aromatic |
| C22 | C31 | doub | 1.40Å | 1.42Å | Aromatic |
| N23 | C24 | doub | 1.32Å | 1.33Å | Aromatic |
| C24 | N25 | sing | 1.32Å | 1.34Å | Aromatic |
| N25 | C26 | doub | 1.33Å | 1.33Å | Aromatic |
| C26 | N27 | sing | 1.37Å | 1.35Å | Aromatic |
| C26 | C31 | sing | 1.41Å | 1.38Å | Aromatic |
| N27 | C29 | sing | 1.37Å | 1.34Å | Aromatic |
| C29 | C30 | doub | 1.34Å | 1.35Å | Aromatic |
| C30 | C31 | sing | 1.46Å | 1.36Å | Aromatic |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| N5 | H51N | sing | 1.01Å | 1.00Å | |
| N5 | H52N | sing | 1.01Å | 1.00Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N27 | H27 | sing | 0.97Å | 1.00Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C10 | 112.2° | 111.2° |
| C2 | N1 | C22 | 122.4° | 111.0° |
| N1 | C2 | C3 | 110.3° | 109.5° |
| N1 | C2 | H21C | 109.2° | 109.5° |
| N1 | C2 | H22C | 109.0° | 109.5° |
| C10 | N1 | C22 | 119.6° | 111.0° |
| N1 | C10 | C9 | 109.8° | 109.5° |
| N1 | C10 | H101 | 109.3° | 109.4° |
| N1 | C10 | H102 | 109.3° | 109.5° |
| N1 | C22 | N23 | 115.5° | 120.8° |
| N1 | C22 | C31 | 124.3° | 120.9° |
| C2 | C3 | C4 | 112.0° | 109.3° |
| C3 | C2 | H21C | 109.2° | 109.4° |
| C3 | C2 | H22C | 109.0° | 109.5° |
| C2 | C3 | H31C | 108.6° | 109.5° |
| C2 | C3 | H32C | 108.1° | 109.5° |
| C3 | C4 | N5 | 108.6° | 109.5° |
| C3 | C4 | C9 | 110.6° | 109.1° |
| C3 | C4 | C11 | 112.8° | 109.5° |
| C4 | C3 | H31C | 108.6° | 109.5° |
| C4 | C3 | H32C | 108.1° | 109.5° |
| N5 | C4 | C9 | 107.9° | 109.5° |
| N5 | C4 | C11 | 107.2° | 109.6° |
| C4 | N5 | H51N | 109.5° | 111.0° |
| C4 | N5 | H52N | 109.5° | 111.1° |
| C9 | C4 | C11 | 109.6° | 109.6° |
| C4 | C9 | C10 | 111.4° | 109.3° |
| C4 | C9 | H91C | 108.9° | 109.5° |
| C4 | C9 | H92C | 108.4° | 109.5° |
| C4 | C11 | O12 | 120.8° | 120.1° |
| C4 | C11 | N13 | 118.0° | 120.0° |
| C9 | C10 | H101 | 109.4° | 109.5° |
| C9 | C10 | H102 | 109.3° | 109.5° |
| C10 | C9 | H91C | 108.8° | 109.5° |
| C10 | C9 | H92C | 108.4° | 109.5° |
| O12 | C11 | N13 | 121.2° | 119.9° |
| C11 | N13 | C14 | 121.0° | 120.0° |
| C11 | N13 | H13 | 119.5° | 120.0° |
| N13 | C14 | C15 | 111.4° | 109.5° |
| C14 | N13 | H13 | 119.5° | 120.0° |
| N13 | C14 | H141 | 108.8° | 109.4° |
| N13 | C14 | H142 | 108.3° | 109.5° |
| C14 | C15 | C16 | 120.6° | 120.0° |
| C14 | C15 | C21 | 120.3° | 120.0° |
| C15 | C14 | H141 | 108.8° | 109.4° |
| C15 | C14 | H142 | 108.4° | 109.5° |
| C16 | C15 | C21 | 119.1° | 120.0° |
| C15 | C16 | C17 | 120.3° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C15 | C21 | C20 | 120.5° | 120.0° |
| C15 | C21 | H21 | 119.8° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | H17 | 120.2° | 120.0° |
| C17 | C18 | CL1 | 119.8° | 120.0° |
| C17 | C18 | C20 | 120.7° | 120.0° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| CL1 | C18 | C20 | 119.5° | 120.0° |
| C18 | C20 | C21 | 119.7° | 120.0° |
| C18 | C20 | H20 | 120.1° | 120.1° |
| C20 | C21 | H21 | 119.8° | 120.0° |
| C21 | C20 | H20 | 120.1° | 120.0° |
| N23 | C22 | C31 | 120.2° | 118.3° |
| C22 | N23 | C24 | 117.1° | 121.0° |
| C22 | C31 | C26 | 115.5° | 118.7° |
| C22 | C31 | C30 | 137.9° | 135.1° |
| N23 | C24 | N25 | 127.9° | 122.8° |
| N23 | C24 | H24 | 116.1° | 118.6° |
| C24 | N25 | C26 | 113.9° | 120.7° |
| N25 | C24 | H24 | 116.0° | 118.6° |
| N25 | C26 | N27 | 127.6° | 134.3° |
| N25 | C26 | C31 | 125.3° | 118.5° |
| N27 | C26 | C31 | 107.1° | 107.2° |
| C26 | N27 | C29 | 109.4° | 110.0° |
| C26 | N27 | H27 | 125.3° | 125.0° |
| C26 | C31 | C30 | 106.5° | 106.2° |
| N27 | C29 | C30 | 107.6° | 109.8° |
| C29 | N27 | H27 | 125.3° | 125.0° |
| N27 | C29 | H29 | 126.2° | 125.1° |
| C29 | C30 | C31 | 109.3° | 106.8° |
| C30 | C29 | H29 | 126.2° | 125.1° |
| C29 | C30 | H30 | 125.3° | 126.6° |
| C31 | C30 | H30 | 125.3° | 126.6° |
| H21C | C2 | H22C | 110.2° | 109.4° |
| H101 | C10 | H102 | 109.7° | 109.5° |
| H31C | C3 | H32C | 111.4° | 109.5° |
| H51N | N5 | H52N | 109.5° | 111.0° |
| H91C | C9 | H92C | 110.9° | 109.5° |
| H141 | C14 | H142 | 111.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C10 | C22 | 153.9° | 124.1° |
| N1 | C2 | C3 | H21C | 120.0° | 120.0° |
| N1 | C2 | C3 | H22C | 119.6° | 120.1° |
| N1 | C2 | C3 | C4 | 53.2° | 59.2° |
| C2 | N1 | C10 | C9 | 62.2° | 61.7° |
| C2 | N1 | C22 | N23 | 157.3° | 0.0° |
| C2 | N1 | C22 | C31 | 23.7° | 179.7° |
| N1 | C2 | H21C | H22C | 119.7° | 120.0° |
| C2 | N1 | C10 | H101 | 57.8° | 178.3° |
| C2 | N1 | C10 | H102 | 177.9° | 58.3° |
| N1 | C2 | C3 | H31C | 66.8° | 179.1° |
| N1 | C2 | C3 | H32C | 172.1° | 60.8° |
| C10 | N1 | C2 | C3 | 60.0° | 61.7° |
| N1 | C10 | C9 | C4 | 57.5° | 59.2° |
| N1 | C10 | C9 | H101 | 120.0° | 119.9° |
| N1 | C10 | C9 | H102 | 119.9° | 120.0° |
| C10 | N1 | C22 | N23 | 6.2° | 124.2° |
| C10 | N1 | C22 | C31 | 174.8° | 55.5° |
| C10 | N1 | C2 | H21C | 179.9° | 58.3° |
| C10 | N1 | C2 | H22C | 59.7° | 178.2° |
| N1 | C10 | H101 | H102 | 119.8° | 120.0° |
| N1 | C10 | C9 | H91C | 62.5° | 179.2° |
| N1 | C10 | C9 | H92C | 176.7° | 60.8° |
| C22 | N1 | C2 | C3 | 93.0° | 174.2° |
| C22 | N1 | C10 | C9 | 91.7° | 174.2° |
| N1 | C22 | N23 | C31 | 179.0° | 179.8° |
| N1 | C22 | N23 | C24 | 179.9° | 180.0° |
| N1 | C22 | C31 | C26 | 179.3° | 179.7° |
| N1 | C22 | C31 | C30 | 0.3° | 0.6° |
| C22 | N1 | C2 | H21C | 27.0° | 65.8° |
| C22 | N1 | C2 | H22C | 147.4° | 54.1° |
| C22 | N1 | C10 | H101 | 148.3° | 54.2° |
| C22 | N1 | C10 | H102 | 28.2° | 65.8° |
| C2 | C3 | C4 | H31C | 120.0° | 119.9° |
| C2 | C3 | C4 | H32C | 118.9° | 120.0° |
| C2 | C3 | C4 | N5 | 167.8° | 62.2° |
| C2 | C3 | C4 | C9 | 49.6° | 57.7° |
| C2 | C3 | C4 | C11 | 73.6° | 177.6° |
| C3 | C2 | H21C | H22C | 119.6° | 120.0° |
| C2 | C3 | H31C | H32C | 119.0° | 120.1° |
| C3 | C4 | N5 | C9 | 119.9° | 119.6° |
| C3 | C4 | N5 | C11 | 122.1° | 120.1° |
| C3 | C4 | C9 | C11 | 125.0° | 119.9° |
| C3 | C4 | C9 | C10 | 51.6° | 57.7° |
| C3 | C4 | C11 | O12 | 138.1° | 25.0° |
| C3 | C4 | C11 | N13 | 42.5° | 155.0° |
| C4 | C3 | C2 | H21C | 173.2° | 60.8° |
| C4 | C3 | C2 | H22C | 66.5° | 179.2° |
| C4 | C3 | H31C | H32C | 119.0° | 120.1° |
| C3 | C4 | N5 | H51N | 127.1° | 180.0° |
| C3 | C4 | N5 | H52N | 112.9° | 56.0° |
| C3 | C4 | C9 | H91C | 68.4° | 177.6° |
| C3 | C4 | C9 | H92C | 170.8° | 62.3° |
| N5 | C4 | C9 | C11 | 116.4° | 120.2° |
| N5 | C4 | C9 | C10 | 170.3° | 62.2° |
| N5 | C4 | C11 | O12 | 102.4° | 145.1° |
| N5 | C4 | C11 | N13 | 77.0° | 34.9° |
| N5 | C4 | C3 | H31C | 47.8° | 57.7° |
| N5 | C4 | C3 | H32C | 73.3° | 177.8° |
| C4 | N5 | H51N | H52N | 120.0° | 124.0° |
| N5 | C4 | C9 | H91C | 50.3° | 57.8° |
| N5 | C4 | C9 | H92C | 70.5° | 177.8° |
| C4 | C9 | C10 | H91C | 120.0° | 120.0° |
| C4 | C9 | C10 | H92C | 119.2° | 120.0° |
| C9 | C4 | C11 | O12 | 14.4° | 94.7° |
| C9 | C4 | C11 | N13 | 166.2° | 85.3° |
| C4 | C9 | C10 | H101 | 62.5° | 179.1° |
| C4 | C9 | C10 | H102 | 177.4° | 60.8° |
| C9 | C4 | C3 | H31C | 70.4° | 177.6° |
| C9 | C4 | C3 | H32C | 168.5° | 62.3° |
| C9 | C4 | N5 | H51N | 113.0° | 60.4° |
| C9 | C4 | N5 | H52N | 7.0° | 63.6° |
| C4 | C9 | H91C | H92C | 119.2° | 120.1° |
| C11 | C4 | C9 | C10 | 73.4° | 177.6° |
| C4 | C11 | O12 | N13 | 179.4° | 180.0° |
| C4 | C11 | N13 | C14 | 176.4° | 179.9° |
| C11 | C4 | C3 | H31C | 166.4° | 62.4° |
| C11 | C4 | C3 | H32C | 45.4° | 57.7° |
| C11 | C4 | N5 | H51N | 5.0° | 59.9° |
| C11 | C4 | N5 | H52N | 125.0° | 176.1° |
| C11 | C4 | C9 | H91C | 166.6° | 62.5° |
| C11 | C4 | C9 | H92C | 45.9° | 57.6° |
| C4 | C11 | N13 | H13 | 3.6° | 0.1° |
| C9 | C10 | H101 | H102 | 119.9° | 120.0° |
| C10 | C9 | H91C | H92C | 119.2° | 120.1° |
| O12 | C11 | N13 | C14 | 4.2° | 0.1° |
| O12 | C11 | N13 | H13 | 175.8° | 180.0° |
| C11 | N13 | C14 | H13 | 180.0° | 179.9° |
| C11 | N13 | C14 | C15 | 108.2° | 180.0° |
| C11 | N13 | C14 | H141 | 11.7° | 60.1° |
| C11 | N13 | C14 | H142 | 132.6° | 59.9° |
| N13 | C14 | C15 | H141 | 120.0° | 119.9° |
| N13 | C14 | C15 | H142 | 119.1° | 120.1° |
| N13 | C14 | C15 | C16 | 96.9° | 89.9° |
| N13 | C14 | C15 | C21 | 82.6° | 90.3° |
| N13 | C14 | H141 | H142 | 119.2° | 120.0° |
| C14 | C15 | C16 | C21 | 179.5° | 179.7° |
| C14 | C15 | C16 | C17 | 179.6° | 180.0° |
| C14 | C15 | C21 | C20 | 179.8° | 179.8° |
| C15 | C14 | N13 | H13 | 71.8° | 0.1° |
| C15 | C14 | H141 | H142 | 119.2° | 120.0° |
| C14 | C15 | C16 | H16 | 0.4° | 0.0° |
| C14 | C15 | C21 | H21 | 0.3° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C16 | C15 | C21 | C20 | 0.2° | 0.5° |
| C16 | C15 | C14 | H141 | 23.1° | 30.0° |
| C16 | C15 | C14 | H142 | 144.0° | 150.0° |
| C16 | C15 | C21 | H21 | 179.8° | 179.8° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C21 | C15 | C16 | C17 | 0.1° | 0.2° |
| C15 | C21 | C20 | C18 | 0.3° | 0.5° |
| C15 | C21 | C20 | H21 | 180.0° | 179.7° |
| C21 | C15 | C14 | H141 | 157.4° | 149.8° |
| C21 | C15 | C14 | H142 | 36.5° | 29.8° |
| C21 | C15 | C16 | H16 | 179.9° | 179.8° |
| C15 | C21 | C20 | H20 | 179.7° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | CL1 | 179.9° | 180.0° |
| C16 | C17 | C18 | C20 | 0.1° | 0.0° |
| C17 | C18 | CL1 | C20 | 179.8° | 179.9° |
| C17 | C18 | C20 | C21 | 0.2° | 0.2° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C17 | C18 | C20 | H20 | 179.8° | 180.0° |
| CL1 | C18 | C20 | C21 | 180.0° | 179.7° |
| CL1 | C18 | C17 | H17 | 0.1° | 0.1° |
| CL1 | C18 | C20 | H20 | 0.0° | 0.0° |
| C18 | C20 | C21 | H20 | 180.0° | 179.8° |
| C18 | C20 | C21 | H21 | 179.7° | 179.8° |
| C20 | C18 | C17 | H17 | 179.9° | 180.0° |
| C22 | N23 | C24 | N25 | 0.6° | 0.1° |
| N23 | C22 | C31 | C26 | 0.4° | 0.5° |
| N23 | C22 | C31 | C30 | 179.3° | 179.6° |
| C22 | N23 | C24 | H24 | 179.4° | 179.9° |
| C31 | C22 | N23 | C24 | 0.8° | 0.2° |
| C22 | C31 | C26 | N25 | 0.3° | 0.5° |
| C22 | C31 | C26 | N27 | 180.0° | 179.7° |
| C22 | C31 | C26 | C30 | 179.8° | 179.3° |
| C22 | C31 | C30 | C29 | 179.9° | 179.5° |
| C22 | C31 | C30 | H30 | 0.1° | 0.6° |
| N23 | C24 | N25 | H24 | 180.0° | 180.0° |
| N23 | C24 | N25 | C26 | 0.0° | 0.0° |
| C24 | N25 | C26 | N27 | 179.8° | 180.0° |
| C24 | N25 | C26 | C31 | 0.5° | 0.2° |
| N25 | C26 | N27 | C31 | 179.7° | 179.8° |
| N25 | C26 | N27 | C29 | 179.8° | 180.0° |
| N25 | C26 | C31 | C30 | 179.9° | 179.8° |
| C26 | N25 | C24 | H24 | 180.0° | 180.0° |
| N25 | C26 | N27 | H27 | 0.2° | 0.0° |
| C26 | N27 | C29 | H27 | 180.0° | 180.0° |
| C26 | N27 | C29 | C30 | 0.0° | 0.0° |
| N27 | C26 | C31 | C30 | 0.2° | 0.3° |
| C26 | N27 | C29 | H29 | 180.0° | 180.0° |
| C31 | C26 | N27 | C29 | 0.1° | 0.2° |
| C26 | C31 | C30 | C29 | 0.2° | 0.3° |
| C31 | C26 | N27 | H27 | 179.9° | 179.8° |
| C26 | C31 | C30 | H30 | 179.8° | 179.8° |
| N27 | C29 | C30 | H29 | 180.0° | 180.0° |
| N27 | C29 | C30 | C31 | 0.1° | 0.2° |
| N27 | C29 | C30 | H30 | 179.9° | 180.0° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C30 | C29 | N27 | H27 | 180.0° | 180.0° |
| C31 | C30 | C29 | H29 | 179.9° | 179.8° |
| H21C | C2 | C3 | H31C | 53.2° | 59.1° |
| H21C | C2 | C3 | H32C | 67.9° | 179.2° |
| H22C | C2 | C3 | H31C | 173.5° | 60.8° |
| H22C | C2 | C3 | H32C | 52.5° | 59.3° |
| H101 | C10 | C9 | H91C | 177.5° | 60.9° |
| H101 | C10 | C9 | H92C | 56.7° | 59.2° |
| H102 | C10 | C9 | H91C | 57.3° | 59.2° |
| H102 | C10 | C9 | H92C | 63.4° | 179.2° |
| H13 | N13 | C14 | H141 | 168.3° | 120.0° |
| H13 | N13 | C14 | H142 | 47.4° | 120.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| H21 | C21 | C20 | H20 | 0.3° | 0.0° |
| H27 | N27 | C29 | H29 | 0.0° | 0.1° |
| H29 | C29 | C30 | H30 | 0.1° | 0.1° |
