GVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.12Å | |
| C28 | H282 | sing | 1.09Å | 1.11Å | |
| C28 | H283 | sing | 1.09Å | 1.11Å | |
| C9 | H9C1 | sing | 1.10Å | 1.12Å | |
| C9 | H9C2 | sing | 1.10Å | 1.11Å | |
| C1 | H1C1 | sing | 1.10Å | 1.12Å | |
| C1 | H1C2 | sing | 1.10Å | 1.11Å | |
| C10 | H10 | sing | 1.10Å | 1.12Å | |
| C22 | H221 | sing | 1.10Å | 1.12Å | |
| C22 | H222 | sing | 1.10Å | 1.12Å | |
| C19 | H19 | sing | 1.10Å | 1.11Å | |
| N20 | H201 | sing | 0.99Å | 1.02Å | |
| N20 | H202 | sing | 0.99Å | 1.02Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.10Å | 1.11Å | |
| C30 | H302 | sing | 1.10Å | 1.12Å | |
| C30 | H303 | sing | 1.10Å | 1.12Å | |
| C29 | H293 | sing | 1.09Å | 1.11Å | |
| C29 | O26 | sing | 1.43Å | 1.43Å | |
| O26 | C6 | sing | 1.36Å | 1.39Å | |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | O25 | sing | 1.36Å | 1.38Å | |
| O25 | C28 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C9 | sing | 1.47Å | 1.49Å | |
| N2 | C1 | sing | 1.47Å | 1.48Å | |
| C1 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | N20 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C19 | C10 | sing | 1.55Å | 1.54Å | |
| C10 | C11 | sing | 1.52Å | 1.51Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C30 | sing | 1.49Å | 1.50Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H7 | C7 | C6 | 120.3° | 120.4° |
| H7 | C7 | C8 | 120.0° | 119.6° |
| H8 | C8 | C7 | 119.6° | 119.4° |
| H8 | C8 | C3 | 120.4° | 119.7° |
| H4 | C4 | C5 | 120.3° | 119.8° |
| H4 | C4 | C3 | 120.7° | 119.3° |
| H281 | C28 | H282 | 100.3° | 110.0° |
| H281 | C28 | H283 | 109.9° | 109.4° |
| H281 | C28 | O25 | 109.9° | 109.5° |
| H282 | C28 | H283 | 109.9° | 109.4° |
| H282 | C28 | O25 | 109.9° | 109.5° |
| H283 | C28 | O25 | 115.8° | 109.0° |
| H9C1 | C9 | H9C2 | 98.6° | 106.8° |
| H9C1 | C9 | N2 | 111.8° | 110.0° |
| H9C1 | C9 | C10 | 111.8° | 111.3° |
| H9C2 | C9 | N2 | 111.8° | 110.0° |
| H9C2 | C9 | C10 | 111.8° | 108.6° |
| H1C1 | C1 | H1C2 | 98.4° | 107.3° |
| H1C1 | C1 | N2 | 112.0° | 110.1° |
| H1C1 | C1 | C22 | 112.0° | 108.5° |
| H1C2 | C1 | N2 | 112.0° | 109.5° |
| H1C2 | C1 | C22 | 112.0° | 110.8° |
| H10 | C10 | C9 | 105.9° | 106.9° |
| H10 | C10 | C19 | 108.8° | 106.8° |
| H10 | C10 | C11 | 107.2° | 103.9° |
| H221 | C22 | H222 | 98.3° | 106.3° |
| H221 | C22 | C1 | 112.1° | 109.5° |
| H221 | C22 | C19 | 112.0° | 110.5° |
| H222 | C22 | C1 | 112.1° | 108.8° |
| H222 | C22 | C19 | 112.1° | 108.6° |
| H19 | C19 | C22 | 108.7° | 108.8° |
| H19 | C19 | N20 | 107.6° | 107.6° |
| H19 | C19 | C10 | 107.3° | 109.6° |
| H201 | N20 | H202 | 111.4° | 123.0° |
| H201 | N20 | C19 | 111.4° | 117.7° |
| H202 | N20 | C19 | 111.7° | 117.8° |
| H12 | C12 | C11 | 120.0° | 120.7° |
| H12 | C12 | C13 | 119.7° | 119.5° |
| H17 | C17 | C11 | 119.8° | 120.2° |
| H17 | C17 | C16 | 119.5° | 120.0° |
| H13 | C13 | C12 | 120.0° | 120.0° |
| H13 | C13 | C14 | 120.0° | 119.9° |
| H14 | C14 | C13 | 119.9° | 119.5° |
| H14 | C14 | C16 | 119.9° | 120.5° |
| H301 | C30 | H302 | 101.5° | 108.5° |
| H301 | C30 | H303 | 108.5° | 108.5° |
| H301 | C30 | C16 | 108.4° | 110.3° |
| H302 | C30 | H303 | 108.5° | 106.9° |
| H302 | C30 | C16 | 108.4° | 111.2° |
| H303 | C30 | C16 | 119.9° | 111.3° |
| H293 | C29 | O26 | 115.7° | 109.0° |
| H293 | C29 | H291 | 110.0° | 109.4° |
| H293 | C29 | H292 | 110.0° | 109.4° |
| C29 | O26 | C6 | 115.7° | 117.0° |
| O26 | C29 | H291 | 110.0° | 109.5° |
| O26 | C29 | H292 | 109.9° | 109.5° |
| O26 | C6 | C7 | 121.0° | 119.4° |
| O26 | C6 | C5 | 118.8° | 120.6° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C7 | C6 | C5 | 120.2° | 120.0° |
| C7 | C8 | C3 | 120.1° | 120.9° |
| C6 | C5 | O25 | 118.4° | 120.6° |
| C6 | C5 | C4 | 120.5° | 120.0° |
| C5 | O25 | C28 | 115.8° | 117.0° |
| O25 | C5 | C4 | 121.1° | 119.4° |
| C5 | C4 | C3 | 119.1° | 120.9° |
| C8 | C3 | C4 | 120.5° | 118.2° |
| C8 | C3 | N2 | 119.5° | 120.9° |
| C4 | C3 | N2 | 120.0° | 120.9° |
| C3 | N2 | C9 | 116.2° | 117.5° |
| C3 | N2 | C1 | 114.1° | 119.4° |
| C9 | N2 | C1 | 114.9° | 116.6° |
| N2 | C9 | C10 | 110.6° | 110.0° |
| N2 | C1 | C22 | 110.1° | 110.6° |
| C1 | C22 | C19 | 109.9° | 113.0° |
| C22 | C19 | N20 | 110.5° | 109.6° |
| C22 | C19 | C10 | 110.8° | 108.7° |
| N20 | C19 | C10 | 111.7° | 112.5° |
| C9 | C10 | C19 | 111.4° | 111.2° |
| C9 | C10 | C11 | 112.9° | 114.9° |
| C19 | C10 | C11 | 110.3° | 112.4° |
| C10 | C11 | C12 | 121.9° | 119.8° |
| C10 | C11 | C17 | 118.7° | 119.8° |
| C11 | C12 | C13 | 120.2° | 119.8° |
| C12 | C11 | C17 | 119.3° | 120.4° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C13 | C14 | C16 | 120.2° | 120.0° |
| C14 | C16 | C17 | 119.6° | 120.0° |
| C14 | C16 | C30 | 120.5° | 120.0° |
| C11 | C17 | C16 | 120.7° | 119.8° |
| C17 | C16 | C30 | 120.0° | 120.0° |
| H291 | C29 | H292 | 100.3° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H7 | C7 | C8 | H8 | 0.2° | 0.1° |
| H7 | C7 | C6 | O26 | 0.4° | 0.1° |
| H7 | C7 | C6 | C8 | 180.0° | 179.9° |
| H7 | C7 | C6 | C5 | 179.9° | 179.9° |
| H7 | C7 | C8 | C3 | 179.8° | 179.9° |
| H8 | C8 | C7 | C6 | 179.8° | 180.0° |
| H8 | C8 | C7 | C3 | 180.0° | 180.0° |
| H8 | C8 | C3 | C4 | 179.9° | 180.0° |
| H8 | C8 | C3 | N2 | 1.0° | 0.0° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| H4 | C4 | C5 | O25 | 0.1° | 0.0° |
| H4 | C4 | C5 | C3 | 180.0° | 180.0° |
| H4 | C4 | C3 | C8 | 179.8° | 180.0° |
| H4 | C4 | C3 | N2 | 1.3° | 0.0° |
| H281 | C28 | H282 | H283 | 115.7° | 120.2° |
| H281 | C28 | H282 | O25 | 115.7° | 120.5° |
| H281 | C28 | H283 | O25 | 125.2° | 119.7° |
| H281 | C28 | O25 | C5 | 54.8° | 18.5° |
| H282 | C28 | H283 | O25 | 125.3° | 119.7° |
| H282 | C28 | O25 | C5 | 54.7° | 102.2° |
| H283 | C28 | O25 | C5 | 180.0° | 138.2° |
| H9C1 | C9 | H9C2 | N2 | 117.7° | 119.3° |
| H9C1 | C9 | H9C2 | C10 | 117.7° | 120.2° |
| H9C1 | C9 | C10 | H10 | 167.8° | 176.5° |
| H9C1 | C9 | N2 | C3 | 65.6° | 82.9° |
| H9C1 | C9 | N2 | C10 | 125.2° | 123.0° |
| H9C1 | C9 | N2 | C1 | 71.2° | 68.7° |
| H9C1 | C9 | C10 | C19 | 74.0° | 67.3° |
| H9C1 | C9 | C10 | C11 | 50.8° | 61.8° |
| H9C2 | C9 | C10 | H10 | 58.3° | 59.2° |
| H9C2 | C9 | N2 | C3 | 43.9° | 34.5° |
| H9C2 | C9 | N2 | C10 | 125.3° | 119.6° |
| H9C2 | C9 | N2 | C1 | 179.3° | 173.9° |
| H9C2 | C9 | C10 | C19 | 176.5° | 175.4° |
| H9C2 | C9 | C10 | C11 | 58.7° | 55.5° |
| H1C1 | C1 | H1C2 | N2 | 117.9° | 119.5° |
| H1C1 | C1 | H1C2 | C22 | 117.9° | 118.3° |
| H1C1 | C1 | C22 | H221 | 57.5° | 63.4° |
| H1C1 | C1 | C22 | H222 | 52.0° | 52.4° |
| H1C1 | C1 | N2 | C3 | 39.6° | 36.6° |
| H1C1 | C1 | N2 | C9 | 177.3° | 172.5° |
| H1C1 | C1 | N2 | C22 | 125.3° | 119.9° |
| H1C1 | C1 | C22 | C19 | 177.3° | 173.1° |
| H1C2 | C1 | C22 | H221 | 167.0° | 54.2° |
| H1C2 | C1 | C22 | H222 | 57.5° | 170.0° |
| H1C2 | C1 | N2 | C3 | 69.9° | 81.2° |
| H1C2 | C1 | N2 | C9 | 67.8° | 69.8° |
| H1C2 | C1 | N2 | C22 | 125.3° | 122.4° |
| H1C2 | C1 | C22 | C19 | 67.8° | 69.4° |
| H10 | C10 | C19 | H19 | 56.2° | 58.4° |
| H10 | C10 | C9 | N2 | 67.0° | 61.3° |
| H10 | C10 | C19 | C22 | 62.3° | 60.4° |
| H10 | C10 | C19 | N20 | 174.0° | 178.0° |
| H10 | C10 | C9 | C19 | 118.2° | 116.2° |
| H10 | C10 | C9 | C11 | 117.0° | 114.7° |
| H10 | C10 | C19 | C11 | 117.3° | 113.3° |
| H10 | C10 | C11 | C12 | 136.0° | 30.0° |
| H10 | C10 | C11 | C17 | 46.7° | 150.0° |
| H221 | C22 | H222 | C1 | 118.0° | 117.8° |
| H221 | C22 | H222 | C19 | 118.0° | 118.9° |
| H221 | C22 | C19 | H19 | 49.4° | 62.9° |
| H221 | C22 | C1 | N2 | 67.8° | 175.8° |
| H221 | C22 | C1 | C19 | 125.3° | 123.6° |
| H221 | C22 | C19 | N20 | 167.3° | 54.5° |
| H221 | C22 | C19 | C10 | 68.3° | 177.8° |
| H222 | C22 | C19 | H19 | 60.1° | 53.4° |
| H222 | C22 | C1 | N2 | 177.2° | 68.4° |
| H222 | C22 | C1 | C19 | 125.3° | 120.7° |
| H222 | C22 | C19 | N20 | 57.8° | 170.7° |
| H222 | C22 | C19 | C10 | 177.8° | 66.0° |
| H19 | C19 | N20 | H201 | 172.3° | 40.9° |
| H19 | C19 | N20 | H202 | 62.4° | 125.8° |
| H19 | C19 | C22 | C1 | 174.6° | 174.1° |
| H19 | C19 | C22 | N20 | 117.9° | 117.4° |
| H19 | C19 | C22 | C10 | 117.7° | 119.3° |
| H19 | C19 | N20 | C10 | 117.6° | 120.8° |
| H19 | C19 | C10 | C9 | 172.6° | 174.6° |
| H19 | C19 | C10 | C11 | 61.1° | 54.9° |
| H201 | N20 | H202 | C19 | 125.2° | 165.9° |
| H201 | N20 | C19 | C22 | 69.1° | 159.0° |
| H201 | N20 | C19 | C10 | 54.7° | 79.9° |
| H202 | N20 | C19 | C22 | 56.1° | 7.7° |
| H202 | N20 | C19 | C10 | 180.0° | 113.4° |
| H12 | C12 | C13 | H13 | 0.4° | 0.1° |
| H12 | C12 | C11 | C10 | 3.5° | 0.1° |
| H12 | C12 | C11 | C13 | 180.0° | 179.9° |
| H12 | C12 | C13 | C14 | 179.6° | 180.0° |
| H12 | C12 | C11 | C17 | 179.3° | 180.0° |
| H17 | C17 | C11 | C10 | 3.2° | 0.1° |
| H17 | C17 | C11 | C12 | 179.5° | 180.0° |
| H17 | C17 | C16 | C14 | 179.9° | 180.0° |
| H17 | C17 | C11 | C16 | 180.0° | 179.9° |
| H17 | C17 | C16 | C30 | 0.3° | 0.1° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| H13 | C13 | C12 | C11 | 179.5° | 180.0° |
| H13 | C13 | C12 | C14 | 180.0° | 179.9° |
| H13 | C13 | C14 | C16 | 179.9° | 180.0° |
| H14 | C14 | C13 | C12 | 179.9° | 180.0° |
| H14 | C14 | C13 | C16 | 180.0° | 179.9° |
| H14 | C14 | C16 | C17 | 179.6° | 180.0° |
| H14 | C14 | C16 | C30 | 0.0° | 0.1° |
| H301 | C30 | H302 | H303 | 114.1° | 116.8° |
| H301 | C30 | H302 | C16 | 114.1° | 121.6° |
| H301 | C30 | H303 | C16 | 125.2° | 121.6° |
| H301 | C30 | C16 | C14 | 125.6° | 23.2° |
| H301 | C30 | C16 | C17 | 54.7° | 156.9° |
| H302 | C30 | H303 | C16 | 125.3° | 121.6° |
| H302 | C30 | C16 | C14 | 124.9° | 143.7° |
| H302 | C30 | C16 | C17 | 54.7° | 36.4° |
| H303 | C30 | C16 | C14 | 0.4° | 97.3° |
| H303 | C30 | C16 | C17 | 180.0° | 82.6° |
| H293 | C29 | O26 | H291 | 125.3° | 119.7° |
| H293 | C29 | O26 | H292 | 125.3° | 119.6° |
| H293 | C29 | O26 | C6 | 180.0° | 35.1° |
| H293 | C29 | H291 | H292 | 115.8° | 120.1° |
| C29 | O26 | C6 | C7 | 3.4° | 90.0° |
| C29 | O26 | C6 | C5 | 176.3° | 90.0° |
| O26 | C29 | H291 | H292 | 115.7° | 120.4° |
| O26 | C6 | C7 | C5 | 179.6° | 180.0° |
| O26 | C6 | C7 | C8 | 179.6° | 180.0° |
| O26 | C6 | C5 | O25 | 0.2° | 0.0° |
| O26 | C6 | C5 | C4 | 179.2° | 180.0° |
| C6 | O26 | C29 | H291 | 54.8° | 84.6° |
| C6 | O26 | C29 | H292 | 54.7° | 154.7° |
| C7 | C6 | C5 | O25 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C6 | C7 | C8 | C3 | 0.2° | 0.1° |
| C8 | C7 | C6 | C5 | 0.1° | 0.1° |
| C7 | C8 | C3 | C4 | 0.1° | 0.0° |
| C7 | C8 | C3 | N2 | 179.0° | 180.0° |
| C6 | C5 | O25 | C4 | 179.5° | 180.0° |
| C6 | C5 | O25 | C28 | 176.8° | 90.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| O25 | C5 | C4 | C3 | 179.9° | 180.0° |
| C28 | O25 | C5 | C4 | 2.6° | 90.0° |
| C5 | C4 | C3 | C8 | 0.2° | 0.0° |
| C5 | C4 | C3 | N2 | 178.7° | 180.0° |
| C8 | C3 | C4 | N2 | 178.9° | 180.0° |
| C8 | C3 | N2 | C9 | 139.4° | 120.7° |
| C8 | C3 | N2 | C1 | 2.3° | 30.0° |
| C4 | C3 | N2 | C9 | 41.7° | 59.2° |
| C4 | C3 | N2 | C1 | 178.8° | 150.0° |
| C3 | N2 | C9 | C1 | 136.8° | 151.6° |
| C3 | N2 | C1 | C22 | 164.9° | 156.4° |
| C3 | N2 | C9 | C10 | 169.2° | 154.2° |
| C9 | N2 | C1 | C22 | 57.5° | 52.6° |
| N2 | C9 | C10 | C19 | 51.2° | 54.9° |
| N2 | C9 | C10 | C11 | 176.0° | 176.0° |
| N2 | C1 | C22 | C19 | 57.5° | 52.3° |
| C1 | N2 | C9 | C10 | 54.0° | 54.3° |
| C1 | C22 | C19 | N20 | 67.5° | 68.5° |
| C1 | C22 | C19 | C10 | 57.0° | 54.8° |
| C22 | C19 | N20 | C10 | 123.9° | 121.1° |
| C22 | C19 | C10 | C9 | 54.1° | 55.8° |
| C22 | C19 | C10 | C11 | 179.6° | 173.7° |
| N20 | C19 | C10 | C9 | 69.6° | 65.7° |
| N20 | C19 | C10 | C11 | 56.7° | 64.7° |
| C9 | C10 | C19 | C11 | 126.3° | 130.4° |
| C9 | C10 | C11 | C12 | 19.8° | 146.4° |
| C9 | C10 | C11 | C17 | 163.0° | 33.6° |
| C19 | C10 | C11 | C12 | 105.6° | 85.0° |
| C19 | C10 | C11 | C17 | 71.6° | 94.9° |
| C10 | C11 | C12 | C17 | 177.2° | 179.9° |
| C10 | C11 | C12 | C13 | 176.5° | 180.0° |
| C10 | C11 | C17 | C16 | 176.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | C11 | C17 | C16 | 0.5° | 0.1° |
| C12 | C13 | C14 | C16 | 0.1° | 0.0° |
| C13 | C12 | C11 | C17 | 0.7° | 0.1° |
| C13 | C14 | C16 | C17 | 0.4° | 0.0° |
| C13 | C14 | C16 | C30 | 180.0° | 180.0° |
| C14 | C16 | C17 | C11 | 0.1° | 0.1° |
| C14 | C16 | C17 | C30 | 179.6° | 180.0° |
| C11 | C17 | C16 | C30 | 179.7° | 180.0° |
