S87
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C14 | N02 | sing | 1.37Å | 1.31Å | Aromatic |
| C17 | N03 | sing | 1.34Å | 1.32Å | Aromatic |
| N02 | C07 | sing | 1.46Å | 1.44Å | |
| N02 | C13 | sing | 1.35Å | 1.30Å | Aromatic |
| C07 | C01 | sing | 1.53Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.39Å | |
| C02 | C03 | sing | 1.53Å | 1.38Å | |
| N03 | C13 | doub | 1.31Å | 1.31Å | Aromatic |
| C01 | C06 | sing | 1.51Å | 1.37Å | |
| C03 | C04 | sing | 1.51Å | 1.41Å | |
| C06 | O01 | doub | 1.21Å | 1.39Å | |
| C06 | C05 | sing | 1.42Å | 1.40Å | |
| C13 | C18 | sing | 1.51Å | 1.51Å | |
| C04 | C05 | doub | 1.39Å | 1.36Å | Aromatic |
| C04 | N01 | sing | 1.34Å | 1.35Å | Aromatic |
| C05 | C08 | sing | 1.45Å | 1.44Å | Aromatic |
| N01 | C10 | sing | 1.46Å | 1.44Å | |
| N01 | C09 | sing | 1.37Å | 1.35Å | Aromatic |
| C08 | C09 | doub | 1.42Å | 1.36Å | Aromatic |
| C08 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C02 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C01 | H18 | sing | 1.09Å | 1.10Å | |
| C02 | H19 | sing | 1.09Å | 1.10Å | |
| C03 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C14 | N02 | 106.6° | 106.8° |
| C14 | C17 | N03 | 107.0° | 108.0° |
| C17 | C14 | H6 | 126.7° | 126.6° |
| C14 | C17 | H9 | 126.5° | 126.0° |
| C14 | N02 | C07 | 126.2° | 126.4° |
| C14 | N02 | C13 | 108.5° | 107.2° |
| N02 | C14 | H6 | 126.7° | 126.6° |
| C17 | N03 | C13 | 107.9° | 109.3° |
| N03 | C17 | H9 | 126.5° | 126.0° |
| C07 | N02 | C13 | 125.3° | 126.4° |
| N02 | C07 | C01 | 113.3° | 109.4° |
| N02 | C07 | H15 | 108.5° | 109.4° |
| N02 | C07 | H16 | 108.5° | 109.5° |
| N02 | C13 | N03 | 110.0° | 108.7° |
| N02 | C13 | C18 | 124.4° | 125.6° |
| C07 | C01 | C02 | 122.9° | 109.2° |
| C07 | C01 | C06 | 117.4° | 109.4° |
| C01 | C07 | H15 | 108.5° | 109.5° |
| C01 | C07 | H16 | 108.5° | 109.5° |
| C07 | C01 | H18 | 90.0° | 109.3° |
| C01 | C02 | C03 | 119.9° | 110.5° |
| C02 | C01 | C06 | 119.7° | 110.1° |
| C01 | C02 | H13 | 106.8° | 109.3° |
| C02 | C01 | H18 | 90.0° | 109.4° |
| C01 | C02 | H19 | 106.8° | 109.3° |
| C02 | C03 | C04 | 119.8° | 108.1° |
| C03 | C02 | H13 | 106.8° | 109.3° |
| C02 | C03 | H14 | 106.8° | 109.8° |
| C03 | C02 | H19 | 106.8° | 109.3° |
| C02 | C03 | H20 | 106.8° | 109.7° |
| N03 | C13 | C18 | 125.6° | 125.7° |
| C01 | C06 | O01 | 119.4° | 121.1° |
| C01 | C06 | C05 | 120.5° | 117.7° |
| C06 | C01 | H18 | 90.0° | 109.4° |
| C03 | C04 | C05 | 119.8° | 121.9° |
| C03 | C04 | N01 | 131.9° | 128.5° |
| C04 | C03 | H14 | 106.8° | 109.8° |
| C04 | C03 | H20 | 106.8° | 109.7° |
| O01 | C06 | C05 | 120.1° | 121.1° |
| C06 | C05 | C04 | 120.1° | 122.4° |
| C06 | C05 | C08 | 132.9° | 131.2° |
| C13 | C18 | H10 | 109.5° | 109.5° |
| C13 | C18 | H11 | 109.5° | 109.5° |
| C13 | C18 | H12 | 109.5° | 109.5° |
| C05 | C04 | N01 | 108.3° | 109.5° |
| C04 | C05 | C08 | 107.0° | 106.5° |
| C04 | N01 | C10 | 125.3° | 124.8° |
| C04 | N01 | C09 | 110.0° | 110.5° |
| C05 | C08 | C09 | 105.6° | 105.6° |
| C05 | C08 | C11 | 134.0° | 133.0° |
| C10 | N01 | C09 | 124.8° | 124.7° |
| N01 | C10 | H1 | 109.5° | 109.5° |
| N01 | C10 | H2 | 109.5° | 109.5° |
| N01 | C10 | H3 | 109.5° | 109.4° |
| N01 | C09 | C08 | 109.2° | 107.9° |
| N01 | C09 | C12 | 130.7° | 131.5° |
| C09 | C08 | C11 | 120.4° | 121.3° |
| C08 | C09 | C12 | 120.1° | 120.6° |
| C08 | C11 | C15 | 119.6° | 116.9° |
| C08 | C11 | H4 | 120.2° | 121.5° |
| C09 | C12 | C16 | 119.5° | 117.2° |
| C09 | C12 | H5 | 120.2° | 121.4° |
| C11 | C15 | C16 | 120.1° | 121.8° |
| C15 | C11 | H4 | 120.2° | 121.6° |
| C11 | C15 | H7 | 120.0° | 119.0° |
| C12 | C16 | C15 | 120.3° | 122.2° |
| C16 | C12 | H5 | 120.2° | 121.4° |
| C12 | C16 | H8 | 119.8° | 118.9° |
| C16 | C15 | H7 | 120.0° | 119.1° |
| C15 | C16 | H8 | 119.9° | 118.9° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H10 | C18 | H11 | 109.5° | 109.4° |
| H10 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H13 | C02 | H19 | 109.4° | 109.1° |
| H14 | C03 | H20 | 109.5° | 109.8° |
| H15 | C07 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C14 | N02 | H6 | 180.0° | 179.9° |
| C14 | C17 | N03 | H9 | 180.0° | 180.0° |
| C17 | C14 | N02 | C07 | 179.3° | 179.9° |
| C17 | C14 | N02 | C13 | 0.8° | 0.1° |
| C14 | C17 | N03 | C13 | 0.0° | 0.1° |
| N02 | C14 | C17 | N03 | 0.5° | 0.0° |
| C14 | N02 | C07 | C13 | 178.2° | 180.0° |
| C14 | N02 | C07 | C01 | 96.9° | 95.1° |
| C14 | N02 | C13 | N03 | 0.9° | 0.2° |
| C14 | N02 | C13 | C18 | 179.8° | 180.0° |
| N02 | C14 | C17 | H9 | 179.5° | 180.0° |
| C14 | N02 | C07 | H15 | 142.5° | 145.0° |
| C14 | N02 | C07 | H16 | 23.7° | 25.0° |
| C17 | N03 | C13 | N02 | 0.6° | 0.2° |
| C17 | N03 | C13 | C18 | 179.4° | 180.0° |
| N03 | C17 | C14 | H6 | 179.5° | 180.0° |
| N02 | C07 | C01 | H15 | 120.6° | 119.9° |
| N02 | C07 | C01 | H16 | 120.6° | 120.0° |
| N02 | C07 | C01 | C02 | 4.5° | 174.4° |
| C07 | N02 | C13 | N03 | 179.4° | 179.8° |
| N02 | C07 | C01 | C06 | 175.6° | 65.0° |
| C07 | N02 | C13 | C18 | 1.7° | 0.1° |
| C07 | N02 | C14 | H6 | 0.7° | 0.0° |
| N02 | C07 | H15 | H16 | 118.2° | 120.0° |
| N02 | C07 | C01 | H18 | 85.6° | 54.8° |
| C13 | N02 | C07 | C01 | 84.8° | 85.0° |
| N02 | C13 | N03 | C18 | 178.9° | 179.8° |
| C13 | N02 | C14 | H6 | 179.1° | 179.9° |
| N02 | C13 | C18 | H10 | 178.7° | 90.0° |
| N02 | C13 | C18 | H11 | 61.3° | 150.0° |
| N02 | C13 | C18 | H12 | 58.7° | 30.0° |
| C13 | N02 | C07 | H15 | 35.7° | 35.0° |
| C13 | N02 | C07 | H16 | 154.6° | 155.0° |
| C07 | C01 | C02 | C06 | 179.9° | 120.1° |
| C07 | C01 | C02 | H18 | 90.1° | 119.7° |
| C07 | C01 | C02 | C03 | 179.9° | 179.8° |
| C07 | C01 | C06 | H18 | 90.0° | 119.7° |
| C07 | C01 | C06 | O01 | 0.1° | 28.2° |
| C07 | C01 | C06 | C05 | 179.9° | 151.9° |
| C07 | C01 | C02 | H13 | 58.4° | 59.5° |
| C01 | C07 | H15 | H16 | 118.3° | 120.1° |
| C07 | C01 | C02 | H19 | 58.6° | 59.9° |
| C01 | C02 | C03 | H13 | 121.5° | 120.3° |
| C01 | C02 | C03 | H19 | 121.5° | 120.4° |
| C02 | C01 | C06 | H18 | 90.1° | 120.2° |
| C01 | C02 | C03 | C04 | 0.0° | 55.9° |
| C02 | C01 | C06 | O01 | 180.0° | 148.2° |
| C02 | C01 | C06 | C05 | 0.0° | 31.8° |
| C01 | C02 | H13 | H19 | 115.3° | 119.5° |
| C01 | C02 | C03 | H14 | 121.5° | 175.6° |
| C02 | C01 | C07 | H15 | 125.1° | 54.5° |
| C02 | C01 | C07 | H16 | 116.1° | 65.6° |
| C01 | C02 | C03 | H20 | 121.5° | 63.7° |
| C03 | C02 | C01 | C06 | 0.0° | 59.7° |
| C02 | C03 | C04 | H14 | 121.5° | 119.7° |
| C02 | C03 | C04 | H20 | 121.5° | 119.6° |
| C02 | C03 | C04 | C05 | 0.0° | 26.5° |
| C02 | C03 | C04 | N01 | 179.9° | 153.4° |
| C03 | C02 | H13 | H19 | 115.3° | 119.5° |
| C02 | C03 | H14 | H20 | 115.3° | 120.7° |
| C03 | C02 | C01 | H18 | 90.0° | 60.5° |
| C13 | N03 | C17 | H9 | 180.0° | 179.9° |
| N03 | C13 | C18 | H10 | 0.0° | 90.3° |
| N03 | C13 | C18 | H11 | 120.0° | 29.7° |
| N03 | C13 | C18 | H12 | 120.0° | 149.7° |
| C01 | C06 | O01 | C05 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.0° | 2.0° |
| C01 | C06 | C05 | C08 | 179.9° | 177.7° |
| C06 | C01 | C02 | H13 | 121.5° | 60.6° |
| C06 | C01 | C07 | H15 | 55.0° | 175.0° |
| C06 | C01 | C07 | H16 | 63.8° | 55.0° |
| C06 | C01 | C02 | H19 | 121.5° | 179.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.6° |
| C03 | C04 | C05 | N01 | 180.0° | 179.9° |
| C03 | C04 | C05 | C08 | 179.9° | 179.6° |
| C03 | C04 | N01 | C10 | 0.1° | 0.4° |
| C03 | C04 | N01 | C09 | 180.0° | 179.6° |
| C04 | C03 | C02 | H13 | 121.5° | 64.4° |
| C04 | C03 | H14 | H20 | 115.3° | 120.6° |
| C04 | C03 | C02 | H19 | 121.5° | 176.2° |
| O01 | C06 | C05 | C04 | 180.0° | 178.1° |
| O01 | C06 | C05 | C08 | 0.2° | 2.2° |
| O01 | C06 | C01 | H18 | 90.0° | 91.6° |
| C06 | C05 | C04 | C08 | 179.9° | 179.8° |
| C06 | C05 | C04 | N01 | 179.9° | 179.5° |
| C06 | C05 | C08 | C09 | 180.0° | 179.6° |
| C06 | C05 | C08 | C11 | 0.2° | 0.4° |
| C05 | C06 | C01 | H18 | 90.1° | 88.4° |
| C13 | C18 | H10 | H11 | 120.0° | 120.0° |
| C13 | C18 | H10 | H12 | 120.0° | 120.0° |
| C13 | C18 | H11 | H12 | 120.0° | 120.0° |
| C05 | C04 | N01 | C10 | 179.9° | 179.7° |
| C05 | C04 | N01 | C09 | 0.0° | 0.3° |
| C04 | C05 | C08 | C09 | 0.1° | 0.2° |
| C04 | C05 | C08 | C11 | 179.9° | 179.9° |
| C05 | C04 | C03 | H14 | 121.4° | 146.2° |
| C05 | C04 | C03 | H20 | 121.5° | 93.1° |
| N01 | C04 | C05 | C08 | 0.0° | 0.3° |
| C04 | N01 | C10 | C09 | 179.9° | 180.0° |
| C04 | N01 | C09 | C08 | 0.1° | 0.2° |
| C04 | N01 | C09 | C12 | 179.9° | 179.6° |
| C04 | N01 | C10 | H1 | 180.0° | 89.9° |
| C04 | N01 | C10 | H2 | 60.0° | 150.0° |
| C04 | N01 | C10 | H3 | 60.0° | 30.0° |
| N01 | C04 | C03 | H14 | 58.6° | 33.7° |
| N01 | C04 | C03 | H20 | 58.5° | 87.0° |
| C05 | C08 | C09 | N01 | 0.1° | 0.0° |
| C05 | C08 | C09 | C11 | 179.8° | 180.0° |
| C05 | C08 | C09 | C12 | 179.9° | 179.5° |
| C05 | C08 | C11 | C15 | 179.8° | 180.0° |
| C05 | C08 | C11 | H4 | 0.1° | 0.3° |
| C10 | N01 | C09 | C08 | 180.0° | 179.8° |
| C10 | N01 | C09 | C12 | 0.0° | 0.4° |
| N01 | C10 | H1 | H2 | 120.0° | 120.1° |
| N01 | C10 | H1 | H3 | 120.0° | 119.9° |
| N01 | C10 | H2 | H3 | 120.0° | 119.9° |
| N01 | C09 | C08 | C12 | 180.0° | 179.5° |
| N01 | C09 | C08 | C11 | 180.0° | 180.0° |
| N01 | C09 | C12 | C16 | 179.9° | 179.9° |
| C09 | N01 | C10 | H1 | 0.1° | 90.1° |
| C09 | N01 | C10 | H2 | 119.9° | 30.0° |
| C09 | N01 | C10 | H3 | 120.1° | 150.0° |
| N01 | C09 | C12 | H5 | 0.1° | 0.4° |
| C09 | C08 | C11 | C15 | 0.0° | 0.0° |
| C08 | C09 | C12 | C16 | 0.1° | 0.8° |
| C09 | C08 | C11 | H4 | 179.9° | 179.7° |
| C08 | C09 | C12 | H5 | 179.9° | 179.7° |
| C11 | C08 | C09 | C12 | 0.0° | 0.5° |
| C08 | C11 | C15 | H4 | 180.0° | 179.7° |
| C08 | C11 | C15 | C16 | 0.1° | 0.3° |
| C08 | C11 | C15 | H7 | 180.0° | 179.7° |
| C09 | C12 | C16 | H5 | 180.0° | 179.5° |
| C09 | C12 | C16 | C15 | 0.1° | 0.5° |
| C09 | C12 | C16 | H8 | 179.9° | 179.5° |
| C11 | C15 | C16 | C12 | 0.1° | 0.0° |
| C11 | C15 | C16 | H7 | 180.0° | 180.0° |
| C11 | C15 | C16 | H8 | 179.9° | 180.0° |
| C12 | C16 | C15 | H8 | 180.0° | 180.0° |
| C12 | C16 | C15 | H7 | 179.9° | 180.0° |
| C16 | C15 | C11 | H4 | 179.9° | 180.0° |
| C15 | C16 | C12 | H5 | 179.9° | 180.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H4 | C11 | C15 | H7 | 0.1° | 0.0° |
| H5 | C12 | C16 | H8 | 0.1° | 0.0° |
| H6 | C14 | C17 | H9 | 0.5° | 0.1° |
| H7 | C15 | C16 | H8 | 0.1° | 0.0° |
| H10 | C18 | H11 | H12 | 120.0° | 120.0° |
| H13 | C02 | C03 | H14 | 0.0° | 55.3° |
| H13 | C02 | C01 | H18 | 148.5° | 179.1° |
| H13 | C02 | C03 | H20 | 117.1° | 176.0° |
| H14 | C03 | C02 | H19 | 117.0° | 64.1° |
| H15 | C07 | C01 | H18 | 35.0° | 65.2° |
| H16 | C07 | C01 | H18 | 153.9° | 174.8° |
| H18 | C01 | C02 | H19 | 31.5° | 59.8° |
| H19 | C02 | C03 | H20 | 0.0° | 56.7° |
