S1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.46Å | |
| C1 | N | sing | 1.46Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| N | C5 | sing | 1.33Å | 1.34Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | O | doub | 1.21Å | 1.22Å | |
| C5 | C3 | sing | 1.50Å | 1.54Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.47Å | 1.51Å | |
| N1 | C7 | sing | 1.35Å | 1.36Å | |
| C3 | C6 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C14 | C11 | sing | 1.51Å | 1.50Å | |
| C14 | O1 | sing | 1.43Å | 1.45Å | |
| C11 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | O4 | doub | 1.21Å | 1.22Å | |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | B | sing | 1.57Å | 1.65Å | |
| O1 | B | sing | 1.42Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| B | O2 | sing | 1.42Å | 1.11Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 116.2° | 117.7° |
| C | N | C5 | 119.3° | 117.7° |
| N | C | H15 | 109.5° | 109.4° |
| N | C | H16 | 109.5° | 109.5° |
| N | C | H17 | 109.5° | 109.5° |
| N | C1 | C2 | 111.0° | 110.8° |
| C1 | N | C5 | 122.5° | 124.5° |
| N | C1 | H1 | 109.1° | 109.2° |
| N | C1 | H2 | 109.1° | 109.2° |
| C1 | C2 | N1 | 111.4° | 108.2° |
| C2 | C1 | H1 | 109.1° | 109.2° |
| C2 | C1 | H2 | 109.1° | 109.2° |
| C1 | C2 | H3 | 109.0° | 109.8° |
| C1 | C2 | H4 | 109.0° | 109.7° |
| N | C5 | O | 122.0° | 118.4° |
| N | C5 | C3 | 121.5° | 123.0° |
| C2 | N1 | C3 | 113.4° | 117.3° |
| C2 | N1 | C7 | 126.2° | 121.4° |
| N1 | C2 | H3 | 109.0° | 109.7° |
| N1 | C2 | H4 | 109.0° | 109.7° |
| O | C5 | C3 | 116.4° | 118.5° |
| C5 | C3 | N1 | 114.1° | 108.9° |
| C5 | C3 | C6 | 108.5° | 109.5° |
| C5 | C3 | C4 | 103.4° | 109.6° |
| C13 | C12 | C11 | 119.8° | 120.3° |
| C12 | C13 | C8 | 120.4° | 120.2° |
| C13 | C12 | H12 | 120.1° | 119.9° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C12 | C11 | C14 | 127.0° | 132.3° |
| C12 | C11 | C10 | 121.2° | 119.9° |
| C11 | C12 | H12 | 120.1° | 119.8° |
| C13 | C8 | C7 | 123.4° | 120.1° |
| C13 | C8 | C9 | 119.1° | 119.8° |
| C8 | C13 | H13 | 119.8° | 119.9° |
| C3 | N1 | C7 | 120.4° | 121.3° |
| N1 | C3 | C6 | 109.5° | 109.6° |
| N1 | C3 | C4 | 110.9° | 109.7° |
| N1 | C7 | C8 | 119.4° | 120.0° |
| N1 | C7 | O4 | 122.3° | 120.1° |
| C6 | C3 | C4 | 110.2° | 109.6° |
| C3 | C6 | H8 | 109.5° | 109.4° |
| C3 | C6 | H9 | 109.5° | 109.5° |
| C3 | C6 | H10 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H7 | 109.4° | 109.5° |
| C11 | C14 | O1 | 105.4° | 109.4° |
| C14 | C11 | C10 | 111.7° | 107.8° |
| C11 | C14 | H19 | 110.5° | 109.5° |
| C11 | C14 | H18 | 110.5° | 109.5° |
| C14 | O1 | B | 114.1° | 108.8° |
| O1 | C14 | H19 | 110.5° | 109.5° |
| O1 | C14 | H18 | 110.5° | 109.5° |
| C11 | C10 | C9 | 117.6° | 120.3° |
| C11 | C10 | B | 108.6° | 106.9° |
| C7 | C8 | C9 | 117.2° | 120.1° |
| C8 | C7 | O4 | 118.0° | 120.0° |
| C8 | C9 | C10 | 121.8° | 119.6° |
| C8 | C9 | H11 | 119.1° | 120.2° |
| C9 | C10 | B | 133.2° | 132.8° |
| C10 | C9 | H11 | 119.0° | 120.2° |
| C10 | B | O1 | 99.4° | 107.1° |
| C10 | B | O2 | 130.3° | 126.4° |
| O1 | B | O2 | 130.3° | 126.5° |
| H1 | C1 | H2 | 109.5° | 109.2° |
| H3 | C2 | H4 | 109.4° | 109.7° |
| H5 | C4 | H6 | 109.4° | 109.5° |
| H5 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.4° | 109.4° |
| H8 | C6 | H10 | 109.5° | 109.4° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
| H15 | C | H17 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| B | O2 | H14 | 109.5° | 114.0° |
| H19 | C14 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C5 | 163.7° | 180.0° |
| C | N | C1 | C2 | 135.8° | 158.1° |
| C | N | C5 | O | 21.4° | 4.3° |
| C | N | C5 | C3 | 160.7° | 175.7° |
| C | N | C1 | H1 | 104.0° | 37.8° |
| C | N | C1 | H2 | 15.6° | 81.5° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| N | C | H15 | H17 | 120.0° | 120.0° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N | C1 | C2 | H1 | 120.2° | 120.3° |
| N | C1 | C2 | H2 | 120.2° | 120.4° |
| N | C1 | C2 | N1 | 54.6° | 46.7° |
| C1 | N | C5 | O | 175.3° | 175.7° |
| C1 | N | C5 | C3 | 2.5° | 4.3° |
| N | C1 | H1 | H2 | 119.3° | 119.4° |
| N | C1 | C2 | H3 | 174.9° | 166.4° |
| N | C1 | C2 | H4 | 65.7° | 72.9° |
| C1 | N | C | H15 | 180.0° | 90.0° |
| C1 | N | C | H16 | 60.0° | 150.0° |
| C1 | N | C | H17 | 60.0° | 30.0° |
| C2 | C1 | N | C5 | 27.9° | 21.9° |
| C1 | C2 | N1 | H3 | 120.3° | 119.7° |
| C1 | C2 | N1 | H4 | 120.3° | 119.7° |
| C1 | C2 | N1 | C3 | 56.4° | 61.5° |
| C1 | C2 | N1 | C7 | 120.0° | 118.5° |
| C2 | C1 | H1 | H2 | 119.3° | 119.4° |
| C1 | C2 | H3 | H4 | 119.1° | 120.6° |
| N | C5 | O | C3 | 178.0° | 180.0° |
| N | C5 | C3 | N1 | 2.7° | 12.7° |
| N | C5 | C3 | C6 | 119.6° | 107.1° |
| N | C5 | C3 | C4 | 123.3° | 132.7° |
| C5 | N | C1 | H1 | 92.3° | 142.2° |
| C5 | N | C1 | H2 | 148.1° | 98.5° |
| C5 | N | C | H15 | 15.8° | 90.0° |
| C5 | N | C | H16 | 104.3° | 30.0° |
| C5 | N | C | H17 | 135.7° | 150.0° |
| C2 | N1 | C3 | C5 | 30.1° | 42.7° |
| C2 | N1 | C3 | C7 | 176.7° | 179.9° |
| C2 | N1 | C3 | C6 | 91.8° | 77.1° |
| C2 | N1 | C3 | C4 | 146.4° | 162.6° |
| C2 | N1 | C7 | C8 | 8.7° | 6.0° |
| C2 | N1 | C7 | O4 | 166.1° | 173.9° |
| N1 | C2 | C1 | H1 | 65.7° | 167.0° |
| N1 | C2 | C1 | H2 | 174.8° | 73.7° |
| N1 | C2 | H3 | H4 | 119.1° | 120.6° |
| O | C5 | C3 | N1 | 175.2° | 167.3° |
| O | C5 | C3 | C6 | 62.4° | 72.9° |
| O | C5 | C3 | C4 | 54.6° | 47.4° |
| C5 | C3 | N1 | C6 | 121.8° | 119.8° |
| C5 | C3 | N1 | C4 | 116.3° | 119.9° |
| C5 | C3 | N1 | C7 | 146.6° | 137.2° |
| C5 | C3 | C6 | C4 | 112.6° | 120.2° |
| C5 | C3 | C4 | H5 | 180.0° | 51.4° |
| C5 | C3 | C4 | H6 | 60.0° | 68.6° |
| C5 | C3 | C4 | H7 | 60.0° | 171.4° |
| C5 | C3 | C6 | H8 | 180.0° | 179.8° |
| C5 | C3 | C6 | H9 | 60.0° | 59.8° |
| C5 | C3 | C6 | H10 | 60.0° | 60.3° |
| C13 | C12 | C11 | H12 | 180.0° | 179.5° |
| C12 | C13 | C8 | H13 | 180.0° | 179.6° |
| C13 | C12 | C11 | C14 | 174.6° | 179.8° |
| C13 | C12 | C11 | C10 | 0.9° | 0.2° |
| C12 | C13 | C8 | C7 | 174.0° | 179.8° |
| C12 | C13 | C8 | C9 | 0.2° | 0.4° |
| C11 | C12 | C13 | C8 | 0.8° | 0.5° |
| C12 | C11 | C14 | C10 | 175.8° | 180.0° |
| C12 | C11 | C14 | O1 | 178.8° | 180.0° |
| C12 | C11 | C10 | C9 | 3.2° | 0.1° |
| C12 | C11 | C10 | B | 175.9° | 180.0° |
| C11 | C12 | C13 | H13 | 179.2° | 179.9° |
| C12 | C11 | C14 | H19 | 59.4° | 60.0° |
| C12 | C11 | C14 | H18 | 61.9° | 60.0° |
| C13 | C8 | C7 | N1 | 53.5° | 31.5° |
| C13 | C8 | C7 | C9 | 173.9° | 179.8° |
| C13 | C8 | C7 | O4 | 131.5° | 148.5° |
| C13 | C8 | C9 | C10 | 2.3° | 0.1° |
| C13 | C8 | C9 | H11 | 177.7° | 179.8° |
| C8 | C13 | C12 | H12 | 179.2° | 179.9° |
| N1 | C3 | C6 | C4 | 122.3° | 120.4° |
| C3 | N1 | C7 | C8 | 167.5° | 174.1° |
| C3 | N1 | C7 | O4 | 17.7° | 6.0° |
| C3 | N1 | C2 | H3 | 176.7° | 178.8° |
| C3 | N1 | C2 | H4 | 63.9° | 58.2° |
| N1 | C3 | C4 | H5 | 57.3° | 170.9° |
| N1 | C3 | C4 | H6 | 177.2° | 50.9° |
| N1 | C3 | C4 | H7 | 62.8° | 69.1° |
| N1 | C3 | C6 | H8 | 54.8° | 60.4° |
| N1 | C3 | C6 | H9 | 65.2° | 59.6° |
| N1 | C3 | C6 | H10 | 174.8° | 179.7° |
| C7 | N1 | C3 | C6 | 91.6° | 103.0° |
| C7 | N1 | C3 | C4 | 30.3° | 17.4° |
| N1 | C7 | C8 | O4 | 175.0° | 179.9° |
| N1 | C7 | C8 | C9 | 132.6° | 148.3° |
| C7 | N1 | C2 | H3 | 0.3° | 1.3° |
| C7 | N1 | C2 | H4 | 119.7° | 121.9° |
| C6 | C3 | C4 | H5 | 64.2° | 68.8° |
| C6 | C3 | C4 | H6 | 55.8° | 171.2° |
| C6 | C3 | C4 | H7 | 175.8° | 51.2° |
| C3 | C6 | H8 | H9 | 120.0° | 120.0° |
| C3 | C6 | H8 | H10 | 120.0° | 120.0° |
| C3 | C6 | H9 | H10 | 120.0° | 120.1° |
| C3 | C4 | H5 | H6 | 120.0° | 120.0° |
| C3 | C4 | H5 | H7 | 120.0° | 120.0° |
| C3 | C4 | H6 | H7 | 120.0° | 120.0° |
| C4 | C3 | C6 | H8 | 67.4° | 60.0° |
| C4 | C3 | C6 | H9 | 172.6° | 180.0° |
| C4 | C3 | C6 | H10 | 52.5° | 59.9° |
| C11 | C14 | O1 | H19 | 119.4° | 120.0° |
| C11 | C14 | O1 | H18 | 119.4° | 120.0° |
| C14 | C11 | C10 | C9 | 172.9° | 180.0° |
| C14 | C11 | C10 | B | 0.2° | 0.0° |
| C11 | C14 | O1 | B | 9.6° | 0.0° |
| C14 | C11 | C12 | H12 | 5.4° | 0.3° |
| C11 | C14 | H19 | H18 | 121.9° | 120.0° |
| O1 | C14 | C11 | C10 | 5.4° | 0.0° |
| C14 | O1 | B | C10 | 9.2° | 0.0° |
| C14 | O1 | B | O2 | 170.8° | 180.0° |
| O1 | C14 | H19 | H18 | 121.9° | 120.0° |
| C11 | C10 | C9 | C8 | 3.9° | 0.1° |
| C11 | C10 | C9 | B | 170.4° | 179.9° |
| C11 | C10 | B | O1 | 5.4° | 0.0° |
| C11 | C10 | C9 | H11 | 176.1° | 180.0° |
| C10 | C11 | C12 | H12 | 179.1° | 179.7° |
| C11 | C10 | B | O2 | 174.5° | 180.0° |
| C10 | C11 | C14 | H19 | 124.7° | 120.0° |
| C10 | C11 | C14 | H18 | 114.0° | 120.0° |
| C7 | C8 | C9 | C10 | 171.9° | 180.0° |
| C7 | C8 | C9 | H11 | 8.1° | 0.1° |
| C7 | C8 | C13 | H13 | 6.0° | 0.1° |
| C9 | C8 | C7 | O4 | 42.4° | 31.7° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | B | 174.4° | 180.0° |
| C9 | C8 | C13 | H13 | 179.8° | 179.9° |
| C9 | C10 | B | O1 | 176.5° | 179.9° |
| C9 | C10 | B | O2 | 3.5° | 0.1° |
| C10 | B | O1 | O2 | 180.0° | 180.0° |
| B | C10 | C9 | H11 | 5.7° | 0.1° |
| C10 | B | O2 | H14 | 180.0° | 180.0° |
| B | O1 | C14 | H19 | 128.9° | 120.0° |
| B | O1 | C14 | H18 | 109.8° | 120.0° |
| O1 | B | O2 | H14 | 0.0° | 0.0° |
| H1 | C1 | C2 | H3 | 54.6° | 73.3° |
| H1 | C1 | C2 | H4 | 174.0° | 47.4° |
| H2 | C1 | C2 | H3 | 64.9° | 46.1° |
| H2 | C1 | C2 | H4 | 54.5° | 166.7° |
| H5 | C4 | H6 | H7 | 120.0° | 120.0° |
| H8 | C6 | H9 | H10 | 120.0° | 119.9° |
| H12 | C12 | C13 | H13 | 0.8° | 0.5° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
