XNG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| O18 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N7 | sing | 1.35Å | 1.33Å | |
| N7 | C1 | sing | 1.46Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| O5 | C4 | doub | 1.21Å | 1.23Å | |
| O6 | C4 | sing | 1.34Å | 1.25Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| N7 | H26 | sing | 0.97Å | 1.00Å | |
| O6 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 108.2° | 109.5° |
| C17 | C16 | H15 | 109.8° | 109.5° |
| C17 | C16 | H16 | 109.8° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H18 | 109.5° | 109.5° |
| C16 | C17 | H19 | 109.5° | 109.5° |
| C16 | C15 | C14 | 110.9° | 109.5° |
| C16 | C15 | H13 | 109.1° | 109.5° |
| C16 | C15 | H14 | 109.1° | 109.5° |
| C15 | C16 | H15 | 109.8° | 109.5° |
| C15 | C16 | H16 | 109.8° | 109.4° |
| C15 | C14 | C13 | 108.9° | 109.5° |
| C15 | C14 | H11 | 109.6° | 109.5° |
| C15 | C14 | H12 | 109.6° | 109.5° |
| C14 | C15 | H13 | 109.1° | 109.5° |
| C14 | C15 | H14 | 109.1° | 109.5° |
| C14 | C13 | C12 | 109.4° | 109.5° |
| C14 | C13 | H9 | 109.5° | 109.5° |
| C14 | C13 | H10 | 109.5° | 109.5° |
| C13 | C14 | H11 | 109.6° | 109.5° |
| C13 | C14 | H12 | 109.6° | 109.5° |
| C13 | C12 | C11 | 108.0° | 109.5° |
| C13 | C12 | H7 | 109.8° | 109.5° |
| C13 | C12 | H8 | 109.8° | 109.5° |
| C12 | C13 | H9 | 109.5° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.5° |
| C12 | C11 | C10 | 114.6° | 109.5° |
| C12 | C11 | H5 | 108.2° | 109.5° |
| C12 | C11 | H6 | 108.2° | 109.5° |
| C11 | C12 | H7 | 109.8° | 109.5° |
| C11 | C12 | H8 | 109.8° | 109.5° |
| C11 | C10 | C9 | 109.2° | 109.5° |
| C11 | C10 | H3 | 109.5° | 109.4° |
| C11 | C10 | H4 | 109.6° | 109.4° |
| C10 | C11 | H5 | 108.2° | 109.5° |
| C10 | C11 | H6 | 108.2° | 109.5° |
| C10 | C9 | C8 | 109.7° | 109.4° |
| C9 | C10 | H3 | 109.5° | 109.5° |
| C9 | C10 | H4 | 109.5° | 109.5° |
| C10 | C9 | H24 | 109.4° | 109.5° |
| C10 | C9 | H25 | 109.4° | 109.5° |
| C9 | C8 | O18 | 120.5° | 120.0° |
| C9 | C8 | N7 | 117.4° | 120.0° |
| C8 | C9 | H24 | 109.4° | 109.5° |
| C8 | C9 | H25 | 109.4° | 109.5° |
| O18 | C8 | N7 | 122.0° | 120.0° |
| C8 | N7 | C1 | 117.5° | 120.0° |
| C8 | N7 | H26 | 121.3° | 120.0° |
| N7 | C1 | C2 | 113.1° | 109.5° |
| N7 | C1 | H1 | 108.5° | 109.5° |
| N7 | C1 | H2 | 108.5° | 109.5° |
| C1 | N7 | H26 | 121.3° | 120.0° |
| C1 | C2 | C3 | 109.6° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H2 | 108.5° | 109.5° |
| C1 | C2 | H20 | 109.4° | 109.5° |
| C1 | C2 | H21 | 109.5° | 109.5° |
| O5 | C4 | O6 | 123.3° | 120.0° |
| O5 | C4 | C3 | 115.3° | 120.0° |
| O6 | C4 | C3 | 121.4° | 120.0° |
| C4 | O6 | H27 | 109.5° | 116.9° |
| C4 | C3 | C2 | 105.7° | 109.5° |
| C4 | C3 | H22 | 110.4° | 109.5° |
| C4 | C3 | H23 | 110.4° | 109.5° |
| C3 | C2 | H20 | 109.4° | 109.5° |
| C3 | C2 | H21 | 109.4° | 109.5° |
| C2 | C3 | H22 | 110.4° | 109.5° |
| C2 | C3 | H23 | 110.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C10 | H4 | 109.4° | 109.4° |
| H5 | C11 | H6 | 109.5° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H9 | C13 | H10 | 109.5° | 109.4° |
| H11 | C14 | H12 | 109.5° | 109.4° |
| H13 | C15 | H14 | 109.5° | 109.4° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.4° |
| H17 | C17 | H19 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H20 | C2 | H21 | 109.5° | 109.5° |
| H22 | C3 | H23 | 109.4° | 109.5° |
| H24 | C9 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H15 | 119.8° | 120.0° |
| C17 | C16 | C15 | H16 | 119.8° | 120.0° |
| C17 | C16 | C15 | C14 | 52.4° | 180.0° |
| C17 | C16 | C15 | H13 | 172.6° | 60.0° |
| C17 | C16 | C15 | H14 | 67.9° | 60.0° |
| C17 | C16 | H15 | H16 | 120.6° | 120.0° |
| C16 | C17 | H17 | H18 | 120.0° | 120.0° |
| C16 | C17 | H17 | H19 | 120.0° | 120.0° |
| C16 | C17 | H18 | H19 | 120.0° | 120.0° |
| C16 | C15 | C14 | H13 | 120.2° | 120.0° |
| C16 | C15 | C14 | H14 | 120.2° | 120.0° |
| C16 | C15 | C14 | C13 | 137.9° | 180.0° |
| C16 | C15 | C14 | H11 | 102.2° | 60.0° |
| C16 | C15 | C14 | H12 | 18.0° | 60.0° |
| C16 | C15 | H13 | H14 | 119.3° | 120.0° |
| C15 | C16 | H15 | H16 | 120.6° | 120.0° |
| C15 | C16 | C17 | H17 | 180.0° | 60.0° |
| C15 | C16 | C17 | H18 | 60.0° | 180.0° |
| C15 | C16 | C17 | H19 | 60.0° | 60.0° |
| C15 | C14 | C13 | H11 | 119.9° | 120.0° |
| C15 | C14 | C13 | H12 | 119.9° | 120.0° |
| C15 | C14 | C13 | C12 | 51.5° | 180.0° |
| C15 | C14 | C13 | H9 | 171.5° | 60.0° |
| C15 | C14 | C13 | H10 | 68.4° | 60.0° |
| C15 | C14 | H11 | H12 | 120.3° | 120.0° |
| C14 | C15 | H13 | H14 | 119.3° | 120.0° |
| C14 | C15 | C16 | H15 | 67.4° | 60.0° |
| C14 | C15 | C16 | H16 | 172.1° | 60.0° |
| C14 | C13 | C12 | H9 | 120.0° | 120.0° |
| C14 | C13 | C12 | H10 | 120.0° | 120.0° |
| C14 | C13 | C12 | C11 | 165.5° | 180.0° |
| C14 | C13 | C12 | H7 | 74.8° | 60.0° |
| C14 | C13 | C12 | H8 | 45.7° | 60.0° |
| C14 | C13 | H9 | H10 | 120.0° | 120.0° |
| C13 | C14 | H11 | H12 | 120.3° | 120.0° |
| C13 | C14 | C15 | H13 | 17.6° | 60.0° |
| C13 | C14 | C15 | H14 | 101.9° | 60.0° |
| C13 | C12 | C11 | H7 | 119.8° | 120.1° |
| C13 | C12 | C11 | H8 | 119.8° | 120.0° |
| C13 | C12 | C11 | C10 | 152.9° | 180.0° |
| C13 | C12 | C11 | H5 | 32.2° | 59.9° |
| C13 | C12 | C11 | H6 | 86.3° | 60.0° |
| C13 | C12 | H7 | H8 | 120.7° | 120.0° |
| C12 | C13 | H9 | H10 | 120.0° | 120.0° |
| C12 | C13 | C14 | H11 | 68.3° | 60.0° |
| C12 | C13 | C14 | H12 | 171.4° | 60.0° |
| C12 | C11 | C10 | H5 | 120.7° | 120.0° |
| C12 | C11 | C10 | H6 | 120.7° | 120.0° |
| C12 | C11 | C10 | C9 | 101.9° | 180.0° |
| C12 | C11 | C10 | H3 | 138.2° | 59.9° |
| C12 | C11 | C10 | H4 | 18.1° | 59.9° |
| C12 | C11 | H5 | H6 | 117.7° | 119.9° |
| C11 | C12 | H7 | H8 | 120.7° | 119.9° |
| C11 | C12 | C13 | H9 | 45.4° | 60.0° |
| C11 | C12 | C13 | H10 | 74.6° | 60.0° |
| C11 | C10 | C9 | H3 | 120.0° | 120.0° |
| C11 | C10 | C9 | H4 | 120.0° | 120.0° |
| C11 | C10 | C9 | C8 | 40.0° | 180.0° |
| C11 | C10 | H3 | H4 | 120.1° | 119.9° |
| C10 | C11 | H5 | H6 | 117.7° | 120.0° |
| C10 | C11 | C12 | H7 | 87.3° | 59.9° |
| C10 | C11 | C12 | H8 | 33.1° | 60.0° |
| C11 | C10 | C9 | H24 | 160.0° | 60.0° |
| C11 | C10 | C9 | H25 | 80.0° | 60.0° |
| C10 | C9 | C8 | H24 | 120.0° | 120.0° |
| C10 | C9 | C8 | H25 | 120.0° | 120.0° |
| C10 | C9 | C8 | O18 | 99.2° | 0.0° |
| C10 | C9 | C8 | N7 | 80.4° | 180.0° |
| C9 | C10 | H3 | H4 | 120.1° | 120.1° |
| C9 | C10 | C11 | H5 | 18.9° | 60.0° |
| C9 | C10 | C11 | H6 | 137.4° | 60.0° |
| C10 | C9 | H24 | H25 | 119.9° | 120.0° |
| C9 | C8 | O18 | N7 | 179.6° | 180.0° |
| C9 | C8 | N7 | C1 | 168.0° | 180.0° |
| C8 | C9 | C10 | H3 | 80.0° | 60.0° |
| C8 | C9 | C10 | H4 | 160.0° | 60.0° |
| C8 | C9 | H24 | H25 | 119.9° | 120.0° |
| C9 | C8 | N7 | H26 | 12.0° | 0.0° |
| O18 | C8 | N7 | C1 | 11.6° | 0.0° |
| O18 | C8 | C9 | H24 | 140.7° | 120.0° |
| O18 | C8 | C9 | H25 | 20.8° | 120.0° |
| O18 | C8 | N7 | H26 | 168.4° | 180.0° |
| C8 | N7 | C1 | H26 | 180.0° | 180.0° |
| C8 | N7 | C1 | C2 | 179.2° | 180.0° |
| C8 | N7 | C1 | H1 | 60.3° | 60.0° |
| C8 | N7 | C1 | H2 | 58.6° | 60.0° |
| N7 | C8 | C9 | H24 | 39.6° | 60.0° |
| N7 | C8 | C9 | H25 | 159.6° | 60.0° |
| N7 | C1 | C2 | H1 | 120.6° | 120.0° |
| N7 | C1 | C2 | H2 | 120.5° | 120.0° |
| N7 | C1 | C2 | C3 | 103.7° | 180.0° |
| N7 | C1 | H1 | H2 | 118.3° | 120.0° |
| N7 | C1 | C2 | H20 | 136.3° | 60.0° |
| N7 | C1 | C2 | H21 | 16.3° | 60.0° |
| C1 | C2 | C3 | C4 | 43.6° | 180.0° |
| C1 | C2 | C3 | H20 | 120.0° | 120.0° |
| C1 | C2 | C3 | H21 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 118.3° | 120.0° |
| C1 | C2 | H20 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H22 | 163.0° | 60.0° |
| C1 | C2 | C3 | H23 | 75.9° | 60.0° |
| C2 | C1 | N7 | H26 | 0.8° | 0.0° |
| O5 | C4 | O6 | C3 | 178.9° | 180.0° |
| O5 | C4 | C3 | C2 | 62.8° | 0.0° |
| O5 | C4 | C3 | H22 | 56.6° | 120.0° |
| O5 | C4 | C3 | H23 | 177.8° | 120.0° |
| O5 | C4 | O6 | H27 | 0.0° | 0.0° |
| O6 | C4 | C3 | C2 | 116.2° | 180.0° |
| O6 | C4 | C3 | H22 | 124.4° | 60.0° |
| O6 | C4 | C3 | H23 | 3.2° | 60.0° |
| C4 | C3 | C2 | H22 | 119.4° | 120.0° |
| C4 | C3 | C2 | H23 | 119.4° | 120.0° |
| C4 | C3 | C2 | H20 | 163.6° | 60.0° |
| C4 | C3 | C2 | H21 | 76.5° | 60.0° |
| C4 | C3 | H22 | H23 | 121.8° | 120.0° |
| C3 | C4 | O6 | H27 | 178.9° | 180.0° |
| C3 | C2 | C1 | H1 | 16.9° | 60.0° |
| C3 | C2 | C1 | H2 | 135.8° | 60.0° |
| C3 | C2 | H20 | H21 | 119.9° | 120.0° |
| C2 | C3 | H22 | H23 | 121.8° | 120.0° |
| H1 | C1 | C2 | H20 | 103.1° | 60.0° |
| H1 | C1 | C2 | H21 | 136.9° | 180.0° |
| H1 | C1 | N7 | H26 | 119.7° | 120.0° |
| H2 | C1 | C2 | H20 | 15.8° | 180.0° |
| H2 | C1 | C2 | H21 | 104.2° | 60.0° |
| H2 | C1 | N7 | H26 | 121.4° | 120.0° |
| H3 | C10 | C11 | H5 | 101.1° | 60.1° |
| H3 | C10 | C11 | H6 | 17.4° | 180.0° |
| H3 | C10 | C9 | H24 | 40.0° | 180.0° |
| H3 | C10 | C9 | H25 | 160.0° | 60.0° |
| H4 | C10 | C11 | H5 | 138.9° | 180.0° |
| H4 | C10 | C11 | H6 | 102.6° | 60.1° |
| H4 | C10 | C9 | H24 | 80.0° | 60.0° |
| H4 | C10 | C9 | H25 | 40.0° | 180.0° |
| H5 | C11 | C12 | H7 | 152.0° | 180.0° |
| H5 | C11 | C12 | H8 | 87.6° | 60.1° |
| H6 | C11 | C12 | H7 | 33.5° | 60.1° |
| H6 | C11 | C12 | H8 | 153.9° | 180.0° |
| H7 | C12 | C13 | H9 | 165.2° | 180.0° |
| H7 | C12 | C13 | H10 | 45.2° | 60.1° |
| H8 | C12 | C13 | H9 | 74.3° | 60.1° |
| H8 | C12 | C13 | H10 | 165.7° | 180.0° |
| H9 | C13 | C14 | H11 | 51.7° | 180.0° |
| H9 | C13 | C14 | H12 | 68.6° | 60.1° |
| H10 | C13 | C14 | H11 | 171.7° | 60.1° |
| H10 | C13 | C14 | H12 | 51.5° | 180.0° |
| H11 | C14 | C15 | H13 | 137.5° | 180.0° |
| H11 | C14 | C15 | H14 | 18.0° | 60.1° |
| H12 | C14 | C15 | H13 | 102.3° | 60.1° |
| H12 | C14 | C15 | H14 | 138.2° | 180.0° |
| H13 | C15 | C16 | H15 | 52.8° | 180.0° |
| H13 | C15 | C16 | H16 | 67.6° | 60.0° |
| H14 | C15 | C16 | H15 | 172.4° | 60.0° |
| H14 | C15 | C16 | H16 | 51.9° | 180.0° |
| H15 | C16 | C17 | H17 | 60.2° | 60.0° |
| H15 | C16 | C17 | H18 | 59.8° | 60.0° |
| H15 | C16 | C17 | H19 | 179.8° | 180.0° |
| H16 | C16 | C17 | H17 | 60.2° | 180.0° |
| H16 | C16 | C17 | H18 | 179.8° | 60.1° |
| H16 | C16 | C17 | H19 | 59.8° | 60.0° |
| H17 | C17 | H18 | H19 | 120.0° | 120.0° |
| H20 | C2 | C3 | H22 | 77.0° | 180.0° |
| H20 | C2 | C3 | H23 | 44.1° | 60.0° |
| H21 | C2 | C3 | H22 | 42.9° | 60.0° |
| H21 | C2 | C3 | H23 | 164.1° | 180.0° |
