SRH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.54Å | 1.49Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C11 | N10 | sing | 1.47Å | 1.45Å | |
| C06 | C07 | sing | 1.53Å | 1.52Å | |
| C06 | C04 | sing | 1.51Å | 1.51Å | |
| N10 | C08 | sing | 1.35Å | 1.41Å | |
| N10 | C18 | sing | 1.40Å | 1.45Å | |
| C07 | C08 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | O09 | doub | 1.21Å | 1.20Å | |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| O05 | C04 | doub | 1.21Å | 1.19Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C04 | O1 | sing | 1.34Å | 102.50Å | |
| O1 | C2 | sing | 1.45Å | 0.00Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C2 | H1 | sing | 1.09Å | 0.00Å | |
| C2 | H14 | sing | 1.09Å | 0.00Å | |
| C3 | H15 | sing | 1.09Å | 0.00Å | |
| C3 | H16 | sing | 1.09Å | 0.00Å | |
| C3 | H17 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 104.2° | 104.6° |
| C12 | C11 | N10 | 106.1° | 105.2° |
| C12 | C11 | H6 | 110.3° | 110.3° |
| C12 | C11 | H7 | 110.3° | 110.4° |
| C11 | C12 | H8 | 110.8° | 110.4° |
| C11 | C12 | H9 | 110.8° | 110.4° |
| C12 | C13 | C14 | 129.2° | 131.0° |
| C12 | C13 | C18 | 109.5° | 108.5° |
| C13 | C12 | H8 | 110.8° | 110.4° |
| C13 | C12 | H9 | 110.7° | 110.4° |
| C11 | N10 | C08 | 122.9° | 125.0° |
| C11 | N10 | C18 | 110.5° | 110.1° |
| N10 | C11 | H6 | 110.3° | 110.3° |
| N10 | C11 | H7 | 110.3° | 110.3° |
| C07 | C06 | C04 | 115.7° | 109.5° |
| C06 | C07 | C08 | 113.5° | 109.5° |
| C07 | C06 | H2 | 107.9° | 109.4° |
| C07 | C06 | H3 | 107.9° | 109.5° |
| C06 | C07 | H4 | 108.5° | 109.4° |
| C06 | C07 | H5 | 108.4° | 109.5° |
| C06 | C04 | O05 | 121.3° | 120.1° |
| C04 | C06 | H2 | 107.9° | 109.5° |
| C04 | C06 | H3 | 107.9° | 109.5° |
| C06 | C04 | O1 | 22.2° | 120.0° |
| C08 | N10 | C18 | 125.9° | 125.0° |
| N10 | C08 | C07 | 119.1° | 120.0° |
| N10 | C08 | O09 | 119.0° | 120.0° |
| N10 | C18 | C13 | 107.6° | 111.6° |
| N10 | C18 | C17 | 129.9° | 129.4° |
| C07 | C08 | O09 | 121.9° | 120.0° |
| C08 | C07 | H4 | 108.5° | 109.5° |
| C08 | C07 | H5 | 108.4° | 109.5° |
| C14 | C13 | C18 | 121.4° | 120.5° |
| C13 | C14 | C15 | 117.1° | 120.2° |
| C13 | C14 | H10 | 121.5° | 119.9° |
| C13 | C18 | C17 | 121.6° | 119.0° |
| C14 | C15 | C16 | 120.7° | 119.8° |
| C15 | C14 | H10 | 121.4° | 119.9° |
| C14 | C15 | H11 | 119.6° | 120.1° |
| C18 | C17 | C16 | 116.8° | 120.3° |
| C18 | C17 | H13 | 121.6° | 119.8° |
| C15 | C16 | C17 | 122.2° | 120.2° |
| C16 | C15 | H11 | 119.7° | 120.1° |
| C15 | C16 | H12 | 118.9° | 119.9° |
| O05 | C04 | O1 | 131.3° | 120.0° |
| C17 | C16 | H12 | 118.9° | 119.9° |
| C16 | C17 | H13 | 121.6° | 119.9° |
| H2 | C06 | H3 | 109.4° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 110.3° |
| H8 | C12 | H9 | 109.5° | 110.5° |
| C04 | O1 | C2 | 90.0° | 117.0° |
| O1 | C2 | C3 | 90.0° | 109.5° |
| O1 | C2 | H1 | 90.0° | 109.5° |
| O1 | C2 | H14 | 90.0° | 109.5° |
| C3 | C2 | H1 | 90.0° | 109.4° |
| C3 | C2 | H14 | 90.0° | 109.4° |
| C2 | C3 | H15 | 90.0° | 109.5° |
| C2 | C3 | H16 | 90.0° | 109.4° |
| C2 | C3 | H17 | 90.0° | 109.5° |
| H1 | C2 | H14 | 90.0° | 109.4° |
| H15 | C3 | H16 | 90.0° | 109.5° |
| H15 | C3 | H17 | 90.0° | 109.5° |
| H16 | C3 | H17 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H8 | 119.2° | 118.8° |
| C11 | C12 | C13 | H9 | 119.2° | 118.8° |
| C12 | C11 | N10 | H6 | 119.4° | 118.9° |
| C12 | C11 | N10 | H7 | 119.5° | 119.0° |
| C12 | C11 | N10 | C08 | 177.7° | 180.0° |
| C12 | C11 | N10 | C18 | 11.6° | 0.0° |
| C11 | C12 | C13 | C14 | 168.5° | 180.0° |
| C11 | C12 | C13 | C18 | 12.6° | 0.0° |
| C12 | C11 | H6 | H7 | 121.5° | 122.1° |
| C11 | C12 | H8 | H9 | 122.4° | 122.4° |
| C13 | C12 | C11 | N10 | 14.2° | 0.0° |
| C12 | C13 | C18 | N10 | 5.8° | 0.0° |
| C12 | C13 | C14 | C18 | 178.7° | 180.0° |
| C12 | C13 | C14 | C15 | 177.2° | 180.0° |
| C12 | C13 | C18 | C17 | 175.8° | 180.0° |
| C13 | C12 | C11 | H6 | 133.7° | 118.9° |
| C13 | C12 | C11 | H7 | 105.3° | 119.0° |
| C13 | C12 | H8 | H9 | 122.4° | 122.4° |
| C12 | C13 | C14 | H10 | 2.8° | 0.0° |
| C11 | N10 | C08 | C18 | 169.2° | 180.0° |
| C11 | N10 | C08 | C07 | 2.1° | 180.0° |
| C11 | N10 | C18 | C13 | 3.7° | 0.0° |
| C11 | N10 | C08 | O09 | 176.5° | 0.0° |
| C11 | N10 | C18 | C17 | 165.3° | 179.9° |
| N10 | C11 | H6 | H7 | 121.6° | 122.1° |
| N10 | C11 | C12 | H8 | 133.4° | 118.8° |
| N10 | C11 | C12 | H9 | 104.9° | 118.8° |
| C07 | C06 | C04 | H2 | 120.9° | 119.9° |
| C07 | C06 | C04 | H3 | 120.9° | 120.0° |
| C06 | C07 | C08 | N10 | 161.0° | 180.0° |
| C06 | C07 | C08 | H4 | 120.6° | 119.9° |
| C06 | C07 | C08 | H5 | 120.6° | 120.0° |
| C06 | C07 | C08 | O09 | 20.4° | 0.1° |
| C07 | C06 | C04 | O05 | 122.8° | 0.3° |
| C07 | C06 | H2 | H3 | 117.2° | 120.0° |
| C06 | C07 | H4 | H5 | 118.2° | 120.0° |
| C07 | C06 | C04 | O1 | 113.6° | 180.0° |
| C04 | C06 | C07 | C08 | 60.8° | 180.0° |
| C06 | C04 | O05 | O1 | 24.7° | 179.7° |
| C04 | C06 | H2 | H3 | 117.1° | 120.1° |
| C04 | C06 | C07 | H4 | 59.8° | 60.0° |
| C04 | C06 | C07 | H5 | 178.6° | 59.9° |
| C06 | C04 | O1 | C2 | 90.0° | 180.0° |
| N10 | C08 | C07 | O09 | 178.6° | 180.0° |
| C08 | N10 | C18 | C13 | 174.0° | 180.0° |
| C08 | N10 | C18 | C17 | 5.1° | 0.1° |
| N10 | C08 | C07 | H4 | 78.3° | 60.0° |
| N10 | C08 | C07 | H5 | 40.5° | 60.0° |
| C08 | N10 | C11 | H6 | 58.2° | 61.1° |
| C08 | N10 | C11 | H7 | 62.8° | 61.0° |
| C18 | N10 | C08 | C07 | 171.3° | 0.0° |
| N10 | C18 | C13 | C14 | 175.2° | 180.0° |
| N10 | C18 | C13 | C17 | 170.0° | 180.0° |
| C18 | N10 | C08 | O09 | 7.3° | 180.0° |
| N10 | C18 | C17 | C16 | 173.0° | 180.0° |
| C18 | N10 | C11 | H6 | 131.1° | 118.9° |
| C18 | N10 | C11 | H7 | 107.9° | 119.0° |
| N10 | C18 | C17 | H13 | 7.0° | 0.0° |
| C08 | C07 | C06 | H2 | 60.1° | 60.0° |
| C08 | C07 | C06 | H3 | 178.3° | 59.9° |
| C08 | C07 | H4 | H5 | 118.1° | 120.0° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 5.2° | 0.0° |
| C13 | C14 | C15 | C16 | 3.5° | 0.0° |
| C14 | C13 | C12 | H8 | 49.3° | 61.2° |
| C14 | C13 | C12 | H9 | 72.3° | 61.2° |
| C13 | C14 | C15 | H11 | 176.5° | 179.9° |
| C18 | C13 | C14 | C15 | 4.0° | 0.0° |
| C13 | C18 | C17 | C16 | 5.4° | 0.0° |
| C18 | C13 | C12 | H8 | 131.8° | 118.8° |
| C18 | C13 | C12 | H9 | 106.6° | 118.8° |
| C18 | C13 | C14 | H10 | 176.0° | 180.0° |
| C13 | C18 | C17 | H13 | 174.5° | 179.9° |
| O09 | C08 | C07 | H4 | 100.2° | 120.0° |
| O09 | C08 | C07 | H5 | 141.0° | 120.0° |
| C14 | C15 | C16 | H11 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 4.2° | 0.0° |
| C14 | C15 | C16 | H12 | 175.8° | 180.0° |
| C18 | C17 | C16 | C15 | 5.0° | 0.0° |
| C18 | C17 | C16 | H13 | 180.0° | 180.0° |
| C18 | C17 | C16 | H12 | 175.0° | 180.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | H10 | 176.5° | 180.0° |
| C15 | C16 | C17 | H13 | 175.0° | 180.0° |
| O05 | C04 | C06 | H2 | 1.8° | 120.3° |
| O05 | C04 | C06 | H3 | 116.3° | 119.7° |
| O05 | C04 | O1 | C2 | 90.0° | 0.3° |
| C17 | C16 | C15 | H11 | 175.8° | 179.9° |
| H2 | C06 | C07 | H4 | 179.3° | 180.0° |
| H2 | C06 | C07 | H5 | 60.5° | 60.1° |
| H2 | C06 | C04 | O1 | 125.4° | 60.0° |
| H3 | C06 | C07 | H4 | 61.1° | 60.1° |
| H3 | C06 | C07 | H5 | 57.7° | 180.0° |
| H3 | C06 | C04 | O1 | 7.3° | 60.0° |
| H6 | C11 | C12 | H8 | 107.1° | 122.3° |
| H6 | C11 | C12 | H9 | 14.6° | 0.2° |
| H7 | C11 | C12 | H8 | 13.9° | 0.2° |
| H7 | C11 | C12 | H9 | 135.6° | 122.3° |
| H10 | C14 | C15 | H11 | 3.5° | 0.1° |
| H11 | C15 | C16 | H12 | 4.2° | 0.1° |
| H12 | C16 | C17 | H13 | 5.0° | 0.1° |
| C04 | O1 | C2 | C3 | 90.0° | 180.0° |
| C04 | O1 | C2 | H1 | 90.0° | 60.0° |
| C04 | O1 | C2 | H14 | 90.0° | 60.0° |
| O1 | C2 | C3 | H1 | 90.0° | 120.0° |
| O1 | C2 | C3 | H14 | 90.0° | 120.1° |
| O1 | C2 | H1 | H14 | 90.0° | 120.1° |
| O1 | C2 | C3 | H15 | 90.0° | 180.0° |
| O1 | C2 | C3 | H16 | 90.0° | 60.0° |
| O1 | C2 | C3 | H17 | 90.0° | 59.9° |
| C3 | C2 | H1 | H14 | 90.0° | 119.9° |
| C2 | C3 | H15 | H16 | 90.0° | 120.0° |
| C2 | C3 | H15 | H17 | 90.0° | 120.0° |
| C2 | C3 | H16 | H17 | 90.0° | 119.9° |
| H1 | C2 | C3 | H15 | 90.0° | 60.0° |
| H1 | C2 | C3 | H16 | 90.0° | 180.0° |
| H1 | C2 | C3 | H17 | 90.0° | 60.1° |
| H14 | C2 | C3 | H15 | 90.0° | 59.9° |
| H14 | C2 | C3 | H16 | 90.0° | 60.0° |
| H14 | C2 | C3 | H17 | 90.0° | 180.0° |
| H15 | C3 | H16 | H17 | 90.0° | 120.1° |
