6D1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C13 | sing | 1.38Å | 1.46Å | |
| C13 | C12 | doub | 1.41Å | 1.41Å | Aromatic |
| C13 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
| N4 | C11 | doub | 1.30Å | 1.35Å | Aromatic |
| C12 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| N6 | C14 | doub | 1.32Å | 1.36Å | Aromatic |
| C11 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| C15 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C15 | N7 | doub | 1.33Å | 1.37Å | Aromatic |
| C14 | N7 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C8 | sing | 1.47Å | 1.45Å | |
| C9 | O2 | sing | 1.43Å | 1.40Å | |
| C9 | C8 | sing | 1.55Å | 1.52Å | |
| C9 | C10 | sing | 1.55Å | 1.49Å | |
| C8 | O1 | sing | 1.44Å | 1.45Å | |
| CL1 | C5 | sing | 1.80Å | 1.75Å | |
| C5 | C4 | sing | 1.53Å | 1.58Å | |
| O1 | C7 | sing | 1.44Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| C6 | N2 | sing | 1.47Å | 1.49Å | |
| C10 | C7 | sing | 1.54Å | 1.49Å | |
| C10 | O3 | sing | 1.43Å | 1.43Å | |
| C4 | N2 | sing | 1.47Å | 1.50Å | |
| N2 | C3 | sing | 1.47Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| N1 | C1 | sing | 1.47Å | 1.44Å | |
| C1 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | O5 | doub | 1.21Å | 1.26Å | |
| C16 | O4 | sing | 1.34Å | 1.25Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| O3 | H21 | sing | 0.97Å | 0.95Å | |
| C11 | H22 | sing | 1.08Å | 1.08Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å | |
| N5 | H24 | sing | 0.97Å | 1.00Å | |
| C14 | H25 | sing | 1.08Å | 1.08Å | |
| O4 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C13 | C12 | 118.1° | 120.7° |
| N5 | C13 | N6 | 121.9° | 120.8° |
| C13 | N5 | H23 | 109.5° | 120.1° |
| C13 | N5 | H24 | 109.4° | 120.0° |
| C12 | C13 | N6 | 120.0° | 118.5° |
| C13 | C12 | N4 | 133.5° | 134.7° |
| C13 | C12 | C15 | 118.8° | 118.2° |
| C13 | N6 | C14 | 120.1° | 121.2° |
| C12 | N4 | C11 | 108.7° | 109.4° |
| N4 | C12 | C15 | 107.6° | 107.1° |
| N4 | C11 | N3 | 107.7° | 110.0° |
| N4 | C11 | H22 | 126.1° | 125.0° |
| C12 | C15 | N3 | 106.2° | 106.0° |
| C12 | C15 | N7 | 119.5° | 119.1° |
| N6 | C14 | N7 | 121.5° | 122.4° |
| N6 | C14 | H25 | 119.3° | 118.8° |
| C11 | N3 | C15 | 109.6° | 107.4° |
| C11 | N3 | C8 | 132.4° | 126.3° |
| N3 | C11 | H22 | 126.1° | 125.0° |
| N3 | C15 | N7 | 134.2° | 134.9° |
| C15 | N3 | C8 | 117.7° | 126.3° |
| C15 | N7 | C14 | 120.1° | 120.7° |
| N7 | C14 | H25 | 119.3° | 118.8° |
| N3 | C8 | C9 | 101.4° | 110.7° |
| N3 | C8 | O1 | 122.5° | 110.6° |
| N3 | C8 | H17 | 108.9° | 110.5° |
| O2 | C9 | C8 | 113.3° | 110.9° |
| O2 | C9 | C10 | 108.5° | 110.8° |
| O2 | C9 | H18 | 111.7° | 110.8° |
| C9 | O2 | H19 | 109.5° | 114.0° |
| C8 | C9 | C10 | 102.7° | 102.1° |
| C9 | C8 | O1 | 106.1° | 103.5° |
| C9 | C8 | H17 | 108.0° | 110.7° |
| C8 | C9 | H18 | 109.9° | 110.9° |
| C9 | C10 | C7 | 106.2° | 104.0° |
| C9 | C10 | O3 | 112.6° | 110.5° |
| C10 | C9 | H18 | 110.4° | 111.0° |
| C9 | C10 | H20 | 109.8° | 110.4° |
| C8 | O1 | C7 | 107.8° | 107.0° |
| O1 | C8 | H17 | 108.8° | 110.6° |
| CL1 | C5 | C4 | 111.1° | 109.5° |
| CL1 | C5 | H12 | 109.1° | 109.5° |
| CL1 | C5 | H13 | 109.1° | 109.5° |
| C5 | C4 | N2 | 114.4° | 109.5° |
| C5 | C4 | H10 | 108.2° | 109.4° |
| C5 | C4 | H11 | 108.2° | 109.5° |
| C4 | C5 | H12 | 109.0° | 109.4° |
| C4 | C5 | H13 | 109.1° | 109.5° |
| O1 | C7 | C6 | 110.2° | 109.9° |
| O1 | C7 | C10 | 107.5° | 107.4° |
| O1 | C7 | H16 | 110.6° | 109.9° |
| C7 | C6 | N2 | 115.1° | 109.5° |
| C6 | C7 | C10 | 109.2° | 109.9° |
| C7 | C6 | H14 | 108.0° | 109.5° |
| C7 | C6 | H15 | 108.0° | 109.5° |
| C6 | C7 | H16 | 109.1° | 109.9° |
| C6 | N2 | C4 | 110.0° | 111.0° |
| C6 | N2 | C3 | 109.6° | 111.0° |
| N2 | C6 | H14 | 108.0° | 109.5° |
| N2 | C6 | H15 | 108.0° | 109.5° |
| C7 | C10 | O3 | 107.8° | 110.6° |
| C10 | C7 | H16 | 110.1° | 109.9° |
| C7 | C10 | H20 | 109.8° | 110.5° |
| O3 | C10 | H20 | 110.6° | 110.6° |
| C10 | O3 | H21 | 109.5° | 114.0° |
| C4 | N2 | C3 | 108.8° | 111.0° |
| N2 | C4 | H10 | 108.2° | 109.5° |
| N2 | C4 | H11 | 108.2° | 109.5° |
| N2 | C3 | C2 | 113.2° | 109.5° |
| N2 | C3 | H7 | 108.5° | 109.4° |
| N2 | C3 | H8 | 108.5° | 109.4° |
| C3 | C2 | C1 | 109.4° | 109.4° |
| C3 | C2 | H5 | 109.5° | 109.4° |
| C3 | C2 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 108.5° | 109.5° |
| C2 | C3 | H8 | 108.5° | 109.5° |
| C2 | C1 | N1 | 110.9° | 109.5° |
| C2 | C1 | C16 | 109.4° | 109.4° |
| C2 | C1 | H4 | 108.2° | 109.4° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| N1 | C1 | C16 | 110.1° | 109.5° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | H4 | 109.5° | 109.5° |
| C1 | C16 | O5 | 119.2° | 120.0° |
| C1 | C16 | O4 | 119.9° | 120.0° |
| C16 | C1 | H4 | 108.8° | 109.5° |
| O5 | C16 | O4 | 121.0° | 120.0° |
| C16 | O4 | H26 | 109.5° | 117.0° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H10 | C4 | H11 | 109.5° | 109.5° |
| H12 | C5 | H13 | 109.4° | 109.5° |
| H14 | C6 | H15 | 109.5° | 109.5° |
| H23 | N5 | H24 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C13 | C12 | N6 | 179.8° | 180.0° |
| N5 | C13 | C12 | N4 | 0.2° | 0.1° |
| N5 | C13 | C12 | C15 | 179.6° | 179.8° |
| N5 | C13 | N6 | C14 | 179.8° | 180.0° |
| C13 | N5 | H23 | H24 | 120.0° | 180.0° |
| C13 | C12 | N4 | C15 | 179.8° | 179.9° |
| C13 | C12 | N4 | C11 | 179.9° | 180.0° |
| C12 | C13 | N6 | C14 | 0.1° | 0.1° |
| C13 | C12 | C15 | N3 | 178.7° | 179.8° |
| C13 | C12 | C15 | N7 | 0.5° | 0.5° |
| C12 | C13 | N5 | H23 | 179.9° | 0.0° |
| C12 | C13 | N5 | H24 | 59.9° | 180.0° |
| N6 | C13 | C12 | N4 | 180.0° | 179.9° |
| N6 | C13 | C12 | C15 | 0.3° | 0.2° |
| C13 | N6 | C14 | N7 | 0.0° | 0.1° |
| N6 | C13 | N5 | H23 | 0.0° | 180.0° |
| N6 | C13 | N5 | H24 | 120.0° | 0.1° |
| C13 | N6 | C14 | H25 | 179.9° | 180.0° |
| C12 | N4 | C11 | N3 | 1.4° | 0.0° |
| N4 | C12 | C15 | N3 | 1.5° | 0.3° |
| N4 | C12 | C15 | N7 | 179.7° | 179.6° |
| C12 | N4 | C11 | H22 | 178.6° | 179.9° |
| C11 | N4 | C12 | C15 | 0.1° | 0.2° |
| N4 | C11 | N3 | H22 | 180.0° | 180.0° |
| N4 | C11 | N3 | C15 | 2.4° | 0.2° |
| N4 | C11 | N3 | C8 | 176.7° | 180.0° |
| C12 | C15 | N3 | C11 | 2.4° | 0.3° |
| C12 | C15 | N3 | N7 | 177.8° | 179.2° |
| C12 | C15 | N7 | C14 | 0.5° | 0.5° |
| C12 | C15 | N3 | C8 | 177.7° | 179.9° |
| N6 | C14 | N7 | C15 | 0.2° | 0.4° |
| N6 | C14 | N7 | H25 | 180.0° | 179.9° |
| C11 | N3 | C15 | C8 | 175.2° | 179.8° |
| C11 | N3 | C15 | N7 | 179.8° | 179.5° |
| C11 | N3 | C8 | C9 | 59.3° | 90.6° |
| C11 | N3 | C8 | O1 | 58.4° | 23.5° |
| C11 | N3 | C8 | H17 | 173.1° | 146.4° |
| N3 | C15 | N7 | C14 | 178.0° | 179.6° |
| C15 | N3 | C8 | C9 | 126.7° | 89.2° |
| C15 | N3 | C8 | O1 | 115.5° | 156.7° |
| C15 | N3 | C8 | H17 | 13.0° | 33.9° |
| C15 | N3 | C11 | H22 | 177.6° | 179.8° |
| N7 | C15 | N3 | C8 | 4.5° | 0.7° |
| C15 | N7 | C14 | H25 | 179.7° | 179.8° |
| N3 | C8 | C9 | O2 | 83.3° | 86.2° |
| N3 | C8 | C9 | O1 | 129.0° | 118.6° |
| N3 | C8 | C9 | H17 | 114.4° | 122.9° |
| N3 | C8 | C9 | C10 | 159.9° | 155.7° |
| N3 | C8 | O1 | H17 | 128.6° | 122.8° |
| N3 | C8 | O1 | C7 | 137.7° | 158.7° |
| N3 | C8 | C9 | H18 | 42.5° | 37.3° |
| C8 | N3 | C11 | H22 | 3.3° | 0.0° |
| O2 | C9 | C8 | C10 | 116.8° | 118.1° |
| O2 | C9 | C8 | H18 | 125.7° | 123.6° |
| O2 | C9 | C10 | H18 | 122.6° | 123.6° |
| O2 | C9 | C8 | O1 | 147.7° | 155.2° |
| O2 | C9 | C10 | C7 | 148.0° | 139.1° |
| O2 | C9 | C10 | O3 | 30.3° | 20.4° |
| O2 | C9 | C8 | H17 | 31.1° | 36.7° |
| O2 | C9 | C10 | H20 | 93.4° | 102.3° |
| C8 | C9 | C10 | H18 | 117.2° | 118.3° |
| C9 | C8 | O1 | H17 | 116.0° | 118.5° |
| C9 | C8 | O1 | C7 | 22.3° | 40.1° |
| C8 | C9 | C10 | C7 | 27.8° | 21.0° |
| C8 | C9 | C10 | O3 | 89.9° | 97.8° |
| C8 | C9 | O2 | H19 | 180.0° | 180.0° |
| C8 | C9 | C10 | H20 | 146.4° | 139.6° |
| C10 | C9 | C8 | O1 | 30.9° | 37.1° |
| C9 | C10 | C7 | O1 | 15.3° | 1.9° |
| C9 | C10 | C7 | C6 | 104.4° | 121.4° |
| C9 | C10 | C7 | O3 | 120.9° | 118.7° |
| C9 | C10 | C7 | H20 | 118.6° | 118.5° |
| C9 | C10 | O3 | H20 | 123.2° | 122.6° |
| C9 | C10 | C7 | H16 | 135.9° | 117.6° |
| C10 | C9 | C8 | H17 | 85.7° | 81.4° |
| C10 | C9 | O2 | H19 | 66.6° | 67.4° |
| C9 | C10 | O3 | H21 | 180.0° | 61.5° |
| C8 | O1 | C7 | C6 | 123.5° | 145.9° |
| C8 | O1 | C7 | C10 | 4.6° | 26.4° |
| C8 | O1 | C7 | H16 | 115.7° | 93.1° |
| O1 | C8 | C9 | H18 | 86.6° | 81.2° |
| CL1 | C5 | C4 | H12 | 120.3° | 120.0° |
| CL1 | C5 | C4 | H13 | 120.3° | 120.0° |
| CL1 | C5 | C4 | N2 | 178.1° | 179.0° |
| CL1 | C5 | C4 | H10 | 57.4° | 61.0° |
| CL1 | C5 | C4 | H11 | 61.1° | 59.0° |
| CL1 | C5 | H12 | H13 | 119.3° | 120.0° |
| C5 | C4 | N2 | C6 | 52.3° | 72.0° |
| C5 | C4 | N2 | H10 | 120.7° | 119.9° |
| C5 | C4 | N2 | H11 | 120.7° | 120.0° |
| C5 | C4 | N2 | C3 | 172.4° | 164.0° |
| C5 | C4 | H10 | H11 | 117.8° | 120.0° |
| C4 | C5 | H12 | H13 | 119.2° | 120.0° |
| O1 | C7 | C6 | C10 | 117.9° | 118.0° |
| O1 | C7 | C6 | H16 | 121.7° | 121.0° |
| O1 | C7 | C6 | N2 | 84.5° | 62.0° |
| O1 | C7 | C10 | H16 | 120.6° | 119.5° |
| O1 | C7 | C10 | O3 | 105.6° | 120.6° |
| O1 | C7 | C6 | H14 | 154.7° | 58.0° |
| O1 | C7 | C6 | H15 | 36.3° | 178.0° |
| C7 | O1 | C8 | H17 | 93.7° | 78.5° |
| O1 | C7 | C10 | H20 | 133.8° | 116.6° |
| C7 | C6 | N2 | H14 | 120.8° | 120.0° |
| C7 | C6 | N2 | H15 | 120.8° | 120.0° |
| C6 | C7 | C10 | H16 | 119.8° | 121.0° |
| C6 | C7 | C10 | O3 | 134.8° | 119.9° |
| C7 | C6 | N2 | C4 | 168.3° | 160.3° |
| C7 | C6 | N2 | C3 | 48.6° | 75.7° |
| C7 | C6 | H14 | H15 | 117.4° | 120.0° |
| C6 | C7 | C10 | H20 | 14.2° | 2.9° |
| N2 | C6 | C7 | C10 | 157.6° | 179.9° |
| C6 | N2 | C4 | C3 | 120.1° | 124.0° |
| C6 | N2 | C3 | C2 | 177.9° | 170.0° |
| C6 | N2 | C3 | H7 | 57.3° | 70.0° |
| C6 | N2 | C3 | H8 | 61.5° | 50.0° |
| C6 | N2 | C4 | H10 | 68.4° | 168.1° |
| C6 | N2 | C4 | H11 | 173.0° | 48.0° |
| N2 | C6 | H14 | H15 | 117.4° | 120.0° |
| N2 | C6 | C7 | H16 | 37.2° | 59.1° |
| C7 | C10 | O3 | H20 | 120.0° | 122.7° |
| C10 | C7 | C6 | H14 | 36.8° | 60.0° |
| C10 | C7 | C6 | H15 | 81.6° | 60.1° |
| C7 | C10 | C9 | H18 | 89.3° | 97.2° |
| C7 | C10 | O3 | H21 | 63.3° | 176.1° |
| O3 | C10 | C7 | H16 | 15.0° | 1.1° |
| O3 | C10 | C9 | H18 | 153.0° | 144.0° |
| C4 | N2 | C3 | C2 | 61.8° | 66.0° |
| C4 | N2 | C3 | H7 | 177.6° | 54.0° |
| C4 | N2 | C3 | H8 | 58.8° | 174.0° |
| N2 | C4 | H10 | H11 | 117.8° | 120.1° |
| N2 | C4 | C5 | H12 | 61.6° | 59.1° |
| N2 | C4 | C5 | H13 | 57.9° | 60.9° |
| C4 | N2 | C6 | H14 | 47.4° | 40.3° |
| C4 | N2 | C6 | H15 | 70.9° | 79.7° |
| N2 | C3 | C2 | H7 | 120.6° | 120.0° |
| N2 | C3 | C2 | H8 | 120.6° | 120.0° |
| N2 | C3 | C2 | C1 | 145.8° | 180.0° |
| N2 | C3 | C2 | H5 | 94.2° | 60.0° |
| N2 | C3 | C2 | H6 | 25.9° | 60.0° |
| N2 | C3 | H7 | H8 | 118.3° | 119.9° |
| C3 | N2 | C4 | H10 | 51.7° | 44.1° |
| C3 | N2 | C4 | H11 | 66.9° | 76.0° |
| C3 | N2 | C6 | H14 | 72.2° | 164.3° |
| C3 | N2 | C6 | H15 | 169.4° | 44.3° |
| C3 | C2 | C1 | H5 | 120.0° | 119.9° |
| C3 | C2 | C1 | H6 | 120.0° | 120.0° |
| C3 | C2 | C1 | N1 | 101.4° | 65.0° |
| C3 | C2 | C1 | C16 | 137.0° | 175.0° |
| C3 | C2 | C1 | H4 | 18.7° | 55.1° |
| C3 | C2 | H5 | H6 | 120.1° | 120.0° |
| C2 | C3 | H7 | H8 | 118.3° | 120.0° |
| C2 | C1 | N1 | C16 | 121.2° | 119.9° |
| C2 | C1 | N1 | H4 | 119.3° | 120.0° |
| C2 | C1 | C16 | H4 | 118.0° | 119.9° |
| C2 | C1 | C16 | O5 | 71.4° | 100.1° |
| C2 | C1 | C16 | O4 | 107.6° | 80.0° |
| C2 | C1 | N1 | H1 | 180.0° | 176.0° |
| C2 | C1 | N1 | H2 | 60.0° | 60.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.1° |
| C1 | C2 | C3 | H7 | 25.3° | 60.0° |
| C1 | C2 | C3 | H8 | 93.6° | 60.0° |
| N1 | C1 | C16 | H4 | 119.9° | 120.1° |
| N1 | C1 | C16 | O5 | 50.7° | 19.9° |
| N1 | C1 | C16 | O4 | 130.3° | 160.0° |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | H5 | 138.6° | 54.9° |
| N1 | C1 | C2 | H6 | 18.6° | 175.0° |
| C1 | C16 | O5 | O4 | 179.0° | 179.9° |
| C16 | C1 | N1 | H1 | 58.8° | 64.1° |
| C16 | C1 | N1 | H2 | 61.2° | 59.9° |
| C16 | C1 | C2 | H5 | 17.0° | 65.0° |
| C16 | C1 | C2 | H6 | 103.0° | 55.0° |
| C1 | C16 | O4 | H26 | 179.0° | 179.9° |
| O5 | C16 | C1 | H4 | 170.6° | 140.0° |
| O5 | C16 | O4 | H26 | 0.0° | 0.1° |
| O4 | C16 | C1 | H4 | 10.3° | 39.9° |
| H1 | N1 | C1 | H4 | 60.7° | 56.0° |
| H2 | N1 | C1 | H4 | 179.2° | 180.0° |
| H4 | C1 | C2 | H5 | 101.3° | 175.0° |
| H4 | C1 | C2 | H6 | 138.6° | 64.9° |
| H5 | C2 | C3 | H7 | 145.2° | 180.0° |
| H5 | C2 | C3 | H8 | 26.4° | 60.0° |
| H6 | C2 | C3 | H7 | 94.7° | 60.0° |
| H6 | C2 | C3 | H8 | 146.4° | 180.0° |
| H10 | C4 | C5 | H12 | 177.7° | 179.0° |
| H10 | C4 | C5 | H13 | 62.9° | 59.0° |
| H11 | C4 | C5 | H12 | 59.1° | 61.0° |
| H11 | C4 | C5 | H13 | 178.6° | 179.0° |
| H14 | C6 | C7 | H16 | 83.6° | 179.0° |
| H15 | C6 | C7 | H16 | 158.0° | 60.9° |
| H16 | C7 | C10 | H20 | 105.5° | 123.9° |
| H17 | C8 | C9 | H18 | 156.9° | 160.3° |
| H18 | C9 | O2 | H19 | 55.2° | 56.3° |
| H18 | C9 | C10 | H20 | 29.2° | 21.3° |
| H20 | C10 | O3 | H21 | 56.7° | 61.1° |
