UIV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.53Å | 1.45Å | |
| C16 | C15 | sing | 1.53Å | 1.58Å | |
| C17 | C12 | sing | 1.53Å | 1.65Å | |
| C15 | C14 | sing | 1.53Å | 1.43Å | |
| C12 | C10 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.37Å | |
| C14 | C13 | sing | 1.53Å | 1.65Å | |
| C10 | O11 | doub | 1.21Å | 1.19Å | |
| C10 | N02 | sing | 1.35Å | 1.48Å | |
| C01 | N02 | sing | 1.46Å | 1.52Å | |
| N02 | C03 | sing | 1.46Å | 1.49Å | |
| C03 | C04 | sing | 1.51Å | 1.54Å | |
| C04 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | C09 | doub | 1.35Å | 1.39Å | Aromatic |
| C05 | N06 | doub | 1.31Å | 1.34Å | Aromatic |
| C09 | N07 | sing | 1.35Å | 1.33Å | Aromatic |
| N06 | N07 | sing | 1.40Å | 1.36Å | Aromatic |
| N07 | C08 | sing | 1.46Å | 1.48Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 115.9° | 109.5° |
| C16 | C17 | C12 | 114.0° | 109.4° |
| C16 | C17 | H5 | 108.3° | 109.4° |
| C16 | C17 | H6 | 108.3° | 109.5° |
| C17 | C16 | H20 | 107.8° | 109.5° |
| C17 | C16 | H21 | 107.8° | 109.5° |
| C16 | C15 | C14 | 117.6° | 109.5° |
| C16 | C15 | H3 | 107.4° | 109.5° |
| C16 | C15 | H4 | 107.4° | 109.5° |
| C15 | C16 | H20 | 107.9° | 109.5° |
| C15 | C16 | H21 | 107.8° | 109.5° |
| C17 | C12 | C10 | 108.7° | 109.5° |
| C17 | C12 | C13 | 116.7° | 109.5° |
| C12 | C17 | H5 | 108.3° | 109.5° |
| C12 | C17 | H6 | 108.3° | 109.5° |
| C17 | C12 | H17 | 106.3° | 109.5° |
| C15 | C14 | C13 | 113.4° | 109.4° |
| C14 | C15 | H3 | 107.4° | 109.5° |
| C14 | C15 | H4 | 107.4° | 109.5° |
| C15 | C14 | H18 | 108.5° | 109.5° |
| C15 | C14 | H19 | 108.5° | 109.5° |
| C10 | C12 | C13 | 107.4° | 109.5° |
| C12 | C10 | O11 | 119.6° | 120.0° |
| C12 | C10 | N02 | 121.4° | 120.0° |
| C10 | C12 | H17 | 107.6° | 109.4° |
| C12 | C13 | C14 | 116.4° | 109.5° |
| C12 | C13 | H1 | 107.7° | 109.4° |
| C12 | C13 | H2 | 107.7° | 109.5° |
| C13 | C12 | H17 | 109.8° | 109.5° |
| C14 | C13 | H1 | 107.7° | 109.4° |
| C14 | C13 | H2 | 107.7° | 109.5° |
| C13 | C14 | H18 | 108.5° | 109.5° |
| C13 | C14 | H19 | 108.5° | 109.5° |
| O11 | C10 | N02 | 119.1° | 120.0° |
| C10 | N02 | C01 | 123.8° | 120.0° |
| C10 | N02 | C03 | 117.8° | 120.0° |
| C01 | N02 | C03 | 118.4° | 120.0° |
| N02 | C01 | H7 | 109.5° | 109.4° |
| N02 | C01 | H8 | 109.5° | 109.5° |
| N02 | C01 | H9 | 109.5° | 109.5° |
| N02 | C03 | C04 | 109.0° | 109.5° |
| N02 | C03 | H10 | 109.6° | 109.5° |
| N02 | C03 | H11 | 109.6° | 109.5° |
| C03 | C04 | C05 | 127.4° | 126.1° |
| C03 | C04 | C09 | 126.6° | 126.0° |
| C04 | C03 | H10 | 109.6° | 109.4° |
| C04 | C03 | H11 | 109.6° | 109.5° |
| C05 | C04 | C09 | 106.0° | 107.9° |
| C04 | C05 | N06 | 108.0° | 108.2° |
| C04 | C05 | H12 | 126.0° | 125.9° |
| C04 | C09 | N07 | 108.6° | 107.7° |
| C04 | C09 | H16 | 125.7° | 126.2° |
| C05 | N06 | N07 | 108.9° | 108.2° |
| N06 | C05 | H12 | 126.0° | 125.9° |
| C09 | N07 | N06 | 108.6° | 107.9° |
| C09 | N07 | C08 | 125.4° | 126.0° |
| N07 | C09 | H16 | 125.7° | 126.1° |
| N06 | N07 | C08 | 126.0° | 126.0° |
| N07 | C08 | H13 | 109.5° | 109.5° |
| N07 | C08 | H14 | 109.4° | 109.5° |
| N07 | C08 | H15 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.4° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.4° | 109.4° |
| H7 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H10 | C03 | H11 | 109.5° | 109.5° |
| H13 | C08 | H14 | 109.5° | 109.4° |
| H13 | C08 | H15 | 109.5° | 109.4° |
| H14 | C08 | H15 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H20 | 120.9° | 120.0° |
| C17 | C16 | C15 | H21 | 120.9° | 120.0° |
| C16 | C17 | C12 | H5 | 120.6° | 119.9° |
| C16 | C17 | C12 | H6 | 120.7° | 120.0° |
| C17 | C16 | C15 | C14 | 48.1° | 60.0° |
| C16 | C17 | C12 | C10 | 149.9° | 180.0° |
| C16 | C17 | C12 | C13 | 28.4° | 60.0° |
| C17 | C16 | C15 | H3 | 169.2° | 180.0° |
| C17 | C16 | C15 | H4 | 73.1° | 60.0° |
| C16 | C17 | H5 | H6 | 117.9° | 120.0° |
| C16 | C17 | C12 | H17 | 94.5° | 60.1° |
| C17 | C16 | H20 | H21 | 117.1° | 119.9° |
| C15 | C16 | C17 | C12 | 17.1° | 60.0° |
| C16 | C15 | C14 | H3 | 121.2° | 120.0° |
| C16 | C15 | C14 | H4 | 121.1° | 120.0° |
| C16 | C15 | C14 | C13 | 31.3° | 60.0° |
| C16 | C15 | H3 | H4 | 116.3° | 120.0° |
| C15 | C16 | C17 | H5 | 103.6° | 60.0° |
| C15 | C16 | C17 | H6 | 137.7° | 180.0° |
| C16 | C15 | C14 | H18 | 89.3° | 60.0° |
| C16 | C15 | C14 | H19 | 151.9° | 180.0° |
| C15 | C16 | H20 | H21 | 117.1° | 120.0° |
| C17 | C12 | C10 | C13 | 127.1° | 120.0° |
| C17 | C12 | C10 | H17 | 114.8° | 120.0° |
| C17 | C12 | C13 | H17 | 121.0° | 120.0° |
| C17 | C12 | C13 | C14 | 44.8° | 60.0° |
| C17 | C12 | C10 | O11 | 35.3° | 17.2° |
| C17 | C12 | C10 | N02 | 145.8° | 162.6° |
| C17 | C12 | C13 | H1 | 165.8° | 180.0° |
| C17 | C12 | C13 | H2 | 76.2° | 60.0° |
| C12 | C17 | H5 | H6 | 118.0° | 120.1° |
| C12 | C17 | C16 | H20 | 103.9° | 60.1° |
| C12 | C17 | C16 | H21 | 138.0° | 180.0° |
| C15 | C14 | C13 | C12 | 14.8° | 60.0° |
| C15 | C14 | C13 | H18 | 120.6° | 120.0° |
| C15 | C14 | C13 | H19 | 120.6° | 120.0° |
| C15 | C14 | C13 | H1 | 135.8° | 180.0° |
| C15 | C14 | C13 | H2 | 106.2° | 60.0° |
| C14 | C15 | H3 | H4 | 116.3° | 120.0° |
| C15 | C14 | H18 | H19 | 118.2° | 120.0° |
| C14 | C15 | C16 | H20 | 72.9° | 60.0° |
| C14 | C15 | C16 | H21 | 169.0° | 180.0° |
| C10 | C12 | C13 | H17 | 116.8° | 119.9° |
| C10 | C12 | C13 | C14 | 167.0° | 179.9° |
| C12 | C10 | O11 | N02 | 178.9° | 179.7° |
| C12 | C10 | N02 | C01 | 0.4° | 4.9° |
| C12 | C10 | N02 | C03 | 178.7° | 175.2° |
| C10 | C12 | C13 | H1 | 72.0° | 60.0° |
| C10 | C12 | C13 | H2 | 46.0° | 60.0° |
| C10 | C12 | C17 | H5 | 89.5° | 60.1° |
| C10 | C12 | C17 | H6 | 29.2° | 60.0° |
| C12 | C13 | C14 | H1 | 121.0° | 120.0° |
| C12 | C13 | C14 | H2 | 121.0° | 120.0° |
| C13 | C12 | C10 | O11 | 91.8° | 102.9° |
| C13 | C12 | C10 | N02 | 87.1° | 77.4° |
| C12 | C13 | H1 | H2 | 116.9° | 120.0° |
| C13 | C12 | C17 | H5 | 149.0° | 60.0° |
| C13 | C12 | C17 | H6 | 92.3° | 180.0° |
| C12 | C13 | C14 | H18 | 135.4° | 60.0° |
| C12 | C13 | C14 | H19 | 105.8° | 180.0° |
| C14 | C13 | H1 | H2 | 116.8° | 120.1° |
| C13 | C14 | C15 | H3 | 152.5° | 180.0° |
| C13 | C14 | C15 | H4 | 89.8° | 60.0° |
| C14 | C13 | C12 | H17 | 76.2° | 60.0° |
| C13 | C14 | H18 | H19 | 118.2° | 120.0° |
| O11 | C10 | N02 | C01 | 179.4° | 175.4° |
| O11 | C10 | N02 | C03 | 0.3° | 4.6° |
| O11 | C10 | C12 | H17 | 150.0° | 137.1° |
| C10 | N02 | C01 | C03 | 179.1° | 179.9° |
| C10 | N02 | C03 | C04 | 86.6° | 90.0° |
| C10 | N02 | C01 | H7 | 180.0° | 91.0° |
| C10 | N02 | C01 | H8 | 60.0° | 149.1° |
| C10 | N02 | C01 | H9 | 60.0° | 29.0° |
| C10 | N02 | C03 | H10 | 153.5° | 30.0° |
| C10 | N02 | C03 | H11 | 33.3° | 150.0° |
| N02 | C10 | C12 | H17 | 31.0° | 42.6° |
| C01 | N02 | C03 | C04 | 92.6° | 89.9° |
| N02 | C01 | H7 | H8 | 120.0° | 120.0° |
| N02 | C01 | H7 | H9 | 120.0° | 120.0° |
| N02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C01 | N02 | C03 | H10 | 27.3° | 150.1° |
| C01 | N02 | C03 | H11 | 147.5° | 30.1° |
| N02 | C03 | C04 | H10 | 119.9° | 120.0° |
| N02 | C03 | C04 | H11 | 119.9° | 120.0° |
| N02 | C03 | C04 | C05 | 68.2° | 90.0° |
| N02 | C03 | C04 | C09 | 111.9° | 90.2° |
| C03 | N02 | C01 | H7 | 0.9° | 89.1° |
| C03 | N02 | C01 | H8 | 119.1° | 30.8° |
| C03 | N02 | C01 | H9 | 120.9° | 150.9° |
| N02 | C03 | H10 | H11 | 120.2° | 120.0° |
| C03 | C04 | C05 | C09 | 179.9° | 179.8° |
| C03 | C04 | C05 | N06 | 180.0° | 180.0° |
| C03 | C04 | C09 | N07 | 180.0° | 180.0° |
| C04 | C03 | H10 | H11 | 120.2° | 120.0° |
| C03 | C04 | C05 | H12 | 0.0° | 0.0° |
| C03 | C04 | C09 | H16 | 0.0° | 0.1° |
| C04 | C05 | N06 | H12 | 180.0° | 180.0° |
| C05 | C04 | C09 | N07 | 0.1° | 0.2° |
| C04 | C05 | N06 | N07 | 0.1° | 0.2° |
| C05 | C04 | C03 | H10 | 171.9° | 150.0° |
| C05 | C04 | C03 | H11 | 51.7° | 30.0° |
| C05 | C04 | C09 | H16 | 179.8° | 179.7° |
| C09 | C04 | C05 | N06 | 0.1° | 0.2° |
| C04 | C09 | N07 | H16 | 180.0° | 179.9° |
| C04 | C09 | N07 | N06 | 0.1° | 0.1° |
| C04 | C09 | N07 | C08 | 179.7° | 180.0° |
| C09 | C04 | C03 | H10 | 8.0° | 29.8° |
| C09 | C04 | C03 | H11 | 128.1° | 149.8° |
| C09 | C04 | C05 | H12 | 179.9° | 179.8° |
| C05 | N06 | N07 | C09 | 0.0° | 0.1° |
| C05 | N06 | N07 | C08 | 179.7° | 179.9° |
| C09 | N07 | N06 | C08 | 179.7° | 179.9° |
| C09 | N07 | C08 | H13 | 179.6° | 89.9° |
| C09 | N07 | C08 | H14 | 60.4° | 150.1° |
| C09 | N07 | C08 | H15 | 59.6° | 30.1° |
| N07 | N06 | C05 | H12 | 179.9° | 179.9° |
| N06 | N07 | C08 | H13 | 0.0° | 90.2° |
| N06 | N07 | C08 | H14 | 120.0° | 29.8° |
| N06 | N07 | C08 | H15 | 120.0° | 149.8° |
| N06 | N07 | C09 | H16 | 179.9° | 179.8° |
| N07 | C08 | H13 | H14 | 120.0° | 120.0° |
| N07 | C08 | H13 | H15 | 120.0° | 120.0° |
| N07 | C08 | H14 | H15 | 120.0° | 120.0° |
| C08 | N07 | C09 | H16 | 0.2° | 0.1° |
| H1 | C13 | C12 | H17 | 44.8° | 60.0° |
| H1 | C13 | C14 | H18 | 103.6° | 60.0° |
| H1 | C13 | C14 | H19 | 15.3° | 60.1° |
| H2 | C13 | C12 | H17 | 162.8° | 179.9° |
| H2 | C13 | C14 | H18 | 14.4° | 180.0° |
| H2 | C13 | C14 | H19 | 133.2° | 60.0° |
| H3 | C15 | C14 | H18 | 31.9° | 60.0° |
| H3 | C15 | C14 | H19 | 86.9° | 60.0° |
| H3 | C15 | C16 | H20 | 48.3° | 60.0° |
| H3 | C15 | C16 | H21 | 69.8° | 60.0° |
| H4 | C15 | C14 | H18 | 149.6° | 180.0° |
| H4 | C15 | C14 | H19 | 30.8° | 59.9° |
| H4 | C15 | C16 | H20 | 166.0° | 179.9° |
| H4 | C15 | C16 | H21 | 47.9° | 60.0° |
| H5 | C17 | C12 | H17 | 26.2° | 180.0° |
| H5 | C17 | C16 | H20 | 135.5° | 179.9° |
| H5 | C17 | C16 | H21 | 17.3° | 60.0° |
| H6 | C17 | C12 | H17 | 144.8° | 60.0° |
| H6 | C17 | C16 | H20 | 16.8° | 60.0° |
| H6 | C17 | C16 | H21 | 101.3° | 60.0° |
| H7 | C01 | H8 | H9 | 119.9° | 120.0° |
| H13 | C08 | H14 | H15 | 120.0° | 119.9° |
