S27
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.46Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.46Å | Aromatic |
| C1 | P7 | sing | 1.81Å | 1.85Å | |
| C2 | C3 | sing | 1.38Å | 1.46Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.46Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| P7 | O8 | doub | 1.48Å | 1.47Å | |
| P7 | C9 | sing | 1.82Å | 1.85Å | |
| P7 | N10 | sing | 1.68Å | 1.71Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.11Å | |
| N10 | C11 | sing | 1.47Å | 1.49Å | |
| N10 | C18 | sing | 1.47Å | 1.49Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | doub | 1.38Å | 1.45Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.46Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.45Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.45Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.38Å | 1.45Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.46Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C | sing | 1.51Å | 1.54Å | |
| C18 | C7 | sing | 1.53Å | 1.54Å | |
| C18 | H18 | sing | 1.09Å | 1.11Å | |
| C | NA | sing | 1.35Å | 1.34Å | |
| C | OB | doub | 1.21Å | 1.25Å | |
| NA | OA | sing | 1.42Å | 1.42Å | |
| NA | HNA | sing | 0.97Å | 1.02Å | |
| OA | HOA | sing | 0.97Å | 0.95Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | C23 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C23 | H233 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.5° | 119.9° |
| C2 | C1 | P7 | 122.3° | 120.1° |
| C1 | C2 | C3 | 119.6° | 120.1° |
| C1 | C2 | H2 | 120.3° | 119.9° |
| C6 | C1 | P7 | 118.3° | 120.0° |
| C1 | C6 | C5 | 121.2° | 120.1° |
| C1 | C6 | H6 | 119.4° | 119.9° |
| C1 | P7 | O8 | 110.9° | 109.5° |
| C1 | P7 | C9 | 107.5° | 109.4° |
| C1 | P7 | N10 | 117.5° | 109.5° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | 121.9° | 120.0° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C4 | C3 | H3 | 118.8° | 120.0° |
| C3 | C4 | C5 | 118.4° | 120.0° |
| C3 | C4 | H4 | 120.7° | 120.0° |
| C5 | C4 | H4 | 120.9° | 119.9° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 119.4° | 120.0° |
| O8 | P7 | C9 | 104.5° | 109.4° |
| O8 | P7 | N10 | 106.5° | 109.5° |
| C9 | P7 | N10 | 109.2° | 109.5° |
| P7 | C9 | H91 | 107.5° | 109.4° |
| P7 | C9 | H92 | 112.9° | 109.5° |
| P7 | C9 | H93 | 112.9° | 109.5° |
| P7 | N10 | C11 | 118.1° | 106.7° |
| P7 | N10 | C18 | 111.5° | 106.7° |
| H91 | C9 | H92 | 112.9° | 109.5° |
| H91 | C9 | H93 | 113.0° | 109.4° |
| H92 | C9 | H93 | 97.6° | 109.5° |
| C11 | N10 | C18 | 120.8° | 106.7° |
| N10 | C11 | C12 | 114.8° | 109.5° |
| N10 | C11 | H111 | 110.3° | 109.5° |
| N10 | C11 | H112 | 110.3° | 109.4° |
| N10 | C18 | C | 114.6° | 109.5° |
| N10 | C18 | C7 | 108.2° | 109.5° |
| N10 | C18 | H18 | 107.2° | 109.5° |
| C12 | C11 | H111 | 110.2° | 109.5° |
| C12 | C11 | H112 | 110.3° | 109.5° |
| C11 | C12 | C13 | 124.9° | 120.0° |
| C11 | C12 | C17 | 114.7° | 120.0° |
| H111 | C11 | H112 | 100.0° | 109.4° |
| C13 | C12 | C17 | 120.4° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.0° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| C12 | C17 | C16 | 119.5° | 120.0° |
| C12 | C17 | H17 | 120.2° | 120.0° |
| C14 | C13 | H13 | 120.2° | 120.0° |
| C13 | C14 | C15 | 119.5° | 120.0° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C15 | C14 | H14 | 120.3° | 120.0° |
| C14 | C15 | C16 | 120.5° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C16 | C15 | H15 | 119.7° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.1° | 120.0° |
| C16 | C17 | H17 | 120.2° | 120.0° |
| C | C18 | C7 | 110.4° | 109.5° |
| C | C18 | H18 | 104.8° | 109.4° |
| C18 | C | NA | 118.2° | 120.1° |
| C18 | C | OB | 122.8° | 120.0° |
| C7 | C18 | H18 | 111.6° | 109.4° |
| C18 | C7 | C8 | 119.3° | 109.5° |
| C18 | C7 | H71 | 108.7° | 109.5° |
| C18 | C7 | H72 | 108.7° | 109.4° |
| NA | C | OB | 118.5° | 119.9° |
| C | NA | OA | 114.8° | 120.1° |
| C | NA | HNA | 119.8° | 120.0° |
| OA | NA | HNA | 125.3° | 119.9° |
| NA | OA | HOA | 114.9° | 106.9° |
| C8 | C7 | H71 | 108.6° | 109.5° |
| C8 | C7 | H72 | 108.7° | 109.5° |
| C7 | C8 | C10 | 109.3° | 109.5° |
| C7 | C8 | C23 | 110.1° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| H71 | C7 | H72 | 101.4° | 109.4° |
| C10 | C8 | C23 | 110.2° | 109.5° |
| C10 | C8 | H8 | 109.3° | 109.4° |
| C8 | C10 | H101 | 109.2° | 109.5° |
| C8 | C10 | H102 | 112.3° | 109.4° |
| C8 | C10 | H103 | 112.2° | 109.4° |
| C23 | C8 | H8 | 108.4° | 109.5° |
| C8 | C23 | H231 | 110.1° | 109.5° |
| C8 | C23 | H232 | 112.0° | 109.5° |
| C8 | C23 | H233 | 112.0° | 109.5° |
| H101 | C10 | H102 | 112.3° | 109.5° |
| H101 | C10 | H103 | 112.3° | 109.5° |
| H102 | C10 | H103 | 98.2° | 109.4° |
| H231 | C23 | H232 | 111.9° | 109.5° |
| H231 | C23 | H233 | 112.0° | 109.4° |
| H232 | C23 | H233 | 98.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | P7 | 169.3° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.8° | 0.1° |
| C1 | C2 | C3 | H3 | 179.3° | 179.9° |
| C2 | C1 | C6 | C5 | 1.3° | 0.5° |
| C2 | C1 | C6 | H6 | 178.6° | 179.9° |
| C2 | C1 | P7 | O8 | 176.4° | 95.4° |
| C2 | C1 | P7 | C9 | 69.9° | 24.5° |
| C2 | C1 | P7 | N10 | 53.7° | 144.6° |
| C6 | C1 | C2 | C3 | 1.6° | 0.3° |
| C6 | C1 | C2 | H2 | 178.4° | 179.8° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C1 | C6 | C5 | H6 | 179.9° | 179.5° |
| C1 | C6 | C5 | H5 | 179.9° | 179.8° |
| C6 | C1 | P7 | O8 | 14.7° | 84.9° |
| C6 | C1 | P7 | C9 | 99.0° | 155.1° |
| C6 | C1 | P7 | N10 | 137.4° | 35.1° |
| P7 | C1 | C2 | C3 | 167.3° | 180.0° |
| P7 | C1 | C2 | H2 | 12.7° | 0.1° |
| P7 | C1 | C6 | C5 | 168.0° | 179.8° |
| P7 | C1 | C6 | H6 | 12.1° | 0.3° |
| C1 | P7 | O8 | C9 | 115.6° | 119.9° |
| C1 | P7 | O8 | N10 | 128.9° | 120.0° |
| C1 | P7 | C9 | N10 | 128.5° | 120.0° |
| C1 | P7 | C9 | H91 | 180.0° | 60.1° |
| C1 | P7 | C9 | H92 | 54.8° | 60.0° |
| C1 | P7 | C9 | H93 | 54.8° | 180.0° |
| C1 | P7 | N10 | C11 | 68.9° | 166.5° |
| C1 | P7 | N10 | C18 | 77.7° | 79.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| H2 | C2 | C3 | C4 | 179.2° | 180.0° |
| H2 | C2 | C3 | H3 | 0.8° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.2° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | H4 | 0.4° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.8° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.4° | 179.8° |
| H4 | C4 | C5 | H5 | 0.7° | 0.1° |
| H5 | C5 | C6 | H6 | 0.2° | 0.2° |
| O8 | P7 | C9 | N10 | 113.6° | 120.0° |
| O8 | P7 | C9 | H91 | 62.2° | 180.0° |
| O8 | P7 | C9 | H92 | 172.7° | 60.0° |
| O8 | P7 | C9 | H93 | 63.1° | 60.1° |
| O8 | P7 | N10 | C11 | 166.2° | 46.5° |
| O8 | P7 | N10 | C18 | 47.3° | 160.3° |
| P7 | C9 | H91 | H92 | 125.2° | 120.0° |
| P7 | C9 | H91 | H93 | 125.2° | 119.9° |
| P7 | C9 | H92 | H93 | 118.9° | 120.0° |
| C9 | P7 | N10 | C11 | 53.8° | 73.5° |
| C9 | P7 | N10 | C18 | 159.6° | 40.3° |
| N10 | P7 | C9 | H91 | 51.5° | 60.0° |
| N10 | P7 | C9 | H92 | 73.7° | 180.0° |
| N10 | P7 | C9 | H93 | 176.7° | 60.0° |
| P7 | N10 | C11 | C18 | 143.3° | 113.8° |
| P7 | N10 | C11 | C12 | 104.1° | 142.1° |
| P7 | N10 | C11 | H111 | 130.6° | 97.8° |
| P7 | N10 | C11 | H112 | 21.2° | 22.1° |
| P7 | N10 | C18 | C | 63.0° | 175.9° |
| P7 | N10 | C18 | C7 | 173.3° | 55.9° |
| P7 | N10 | C18 | H18 | 52.8° | 64.1° |
| H91 | C9 | H92 | H93 | 118.9° | 120.0° |
| N10 | C11 | C12 | H111 | 125.3° | 120.1° |
| N10 | C11 | C12 | H112 | 125.3° | 120.0° |
| N10 | C11 | H111 | H112 | 116.1° | 120.0° |
| N10 | C11 | C12 | C13 | 2.0° | 96.9° |
| N10 | C11 | C12 | C17 | 176.2° | 83.4° |
| C11 | N10 | C18 | C | 82.5° | 70.3° |
| C11 | N10 | C18 | C7 | 41.1° | 169.7° |
| C11 | N10 | C18 | H18 | 161.7° | 49.7° |
| C18 | N10 | C11 | C12 | 112.6° | 104.1° |
| C18 | N10 | C11 | H111 | 12.7° | 15.9° |
| C18 | N10 | C11 | H112 | 122.2° | 135.9° |
| N10 | C18 | C | C7 | 122.5° | 120.0° |
| N10 | C18 | C | H18 | 117.2° | 120.0° |
| N10 | C18 | C7 | H18 | 117.7° | 120.0° |
| N10 | C18 | C | NA | 126.9° | 145.0° |
| N10 | C18 | C | OB | 61.7° | 35.1° |
| N10 | C18 | C7 | C8 | 171.8° | 179.9° |
| N10 | C18 | C7 | H71 | 63.0° | 59.9° |
| N10 | C18 | C7 | H72 | 46.5° | 60.0° |
| C12 | C11 | H111 | H112 | 116.1° | 120.0° |
| C11 | C12 | C13 | C17 | 178.1° | 179.7° |
| C11 | C12 | C13 | C14 | 177.9° | 180.0° |
| C11 | C12 | C13 | H13 | 2.2° | 0.0° |
| C11 | C12 | C17 | C16 | 178.0° | 179.8° |
| C11 | C12 | C17 | H17 | 2.0° | 0.3° |
| H111 | C11 | C12 | C13 | 123.3° | 23.2° |
| H111 | C11 | C12 | C17 | 58.5° | 156.5° |
| H112 | C11 | C12 | C13 | 127.3° | 143.1° |
| H112 | C11 | C12 | C17 | 50.9° | 36.5° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.9° |
| C13 | C12 | C17 | C16 | 0.2° | 0.6° |
| C13 | C12 | C17 | H17 | 179.7° | 180.0° |
| C17 | C12 | C13 | C14 | 0.2° | 0.3° |
| C17 | C12 | C13 | H13 | 179.7° | 179.7° |
| C12 | C17 | C16 | C15 | 0.0° | 0.5° |
| C12 | C17 | C16 | H17 | 179.9° | 179.4° |
| C12 | C17 | C16 | H16 | 180.0° | 179.6° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| H14 | C14 | C15 | C16 | 179.8° | 180.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 179.9° | 179.9° |
| H15 | C15 | C16 | C17 | 179.9° | 179.8° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| H16 | C16 | C17 | H17 | 0.1° | 0.2° |
| C | C18 | C7 | H18 | 116.2° | 119.9° |
| C18 | C | NA | OB | 171.8° | 179.9° |
| C18 | C | NA | OA | 152.6° | 179.9° |
| C18 | C | NA | HNA | 27.4° | 0.0° |
| C | C18 | C7 | C8 | 62.1° | 60.1° |
| C | C18 | C7 | H71 | 63.2° | 179.9° |
| C | C18 | C7 | H72 | 172.6° | 60.0° |
| C7 | C18 | C | NA | 110.6° | 95.0° |
| C7 | C18 | C | OB | 60.7° | 85.0° |
| C18 | C7 | C8 | H71 | 125.2° | 120.1° |
| C18 | C7 | C8 | H72 | 125.3° | 120.0° |
| C18 | C7 | H71 | H72 | 114.4° | 119.9° |
| C18 | C7 | C8 | C10 | 57.7° | 174.1° |
| C18 | C7 | C8 | C23 | 178.8° | 65.9° |
| C18 | C7 | C8 | H8 | 62.0° | 54.1° |
| H18 | C18 | C | NA | 9.7° | 25.0° |
| H18 | C18 | C | OB | 178.9° | 155.1° |
| H18 | C18 | C7 | C8 | 54.1° | 59.9° |
| H18 | C18 | C7 | H71 | 179.3° | 60.2° |
| H18 | C18 | C7 | H72 | 71.2° | 179.9° |
| C | NA | OA | HNA | 180.0° | 179.9° |
| C | NA | OA | HOA | 179.9° | 180.0° |
| OB | C | NA | OA | 19.2° | 0.0° |
| OB | C | NA | HNA | 160.8° | 179.9° |
| HNA | NA | OA | HOA | 0.1° | 0.1° |
| C8 | C7 | H71 | H72 | 114.4° | 120.0° |
| C7 | C8 | C10 | C23 | 121.1° | 120.0° |
| C7 | C8 | C10 | H8 | 119.8° | 120.0° |
| C7 | C8 | C23 | H8 | 119.7° | 120.1° |
| C7 | C8 | C10 | H101 | 180.0° | 175.1° |
| C7 | C8 | C10 | H102 | 54.8° | 64.8° |
| C7 | C8 | C10 | H103 | 54.8° | 55.1° |
| C7 | C8 | C23 | H231 | 180.0° | 54.8° |
| C7 | C8 | C23 | H232 | 54.7° | 65.2° |
| C7 | C8 | C23 | H233 | 54.7° | 174.8° |
| H71 | C7 | C8 | C10 | 177.1° | 65.9° |
| H71 | C7 | C8 | C23 | 55.9° | 54.1° |
| H71 | C7 | C8 | H8 | 63.2° | 174.2° |
| H72 | C7 | C8 | C10 | 67.6° | 54.0° |
| H72 | C7 | C8 | C23 | 53.6° | 174.1° |
| H72 | C7 | C8 | H8 | 172.7° | 65.9° |
| C10 | C8 | C23 | H8 | 119.7° | 119.9° |
| C8 | C10 | H101 | H102 | 125.2° | 120.0° |
| C8 | C10 | H101 | H103 | 125.2° | 120.0° |
| C8 | C10 | H102 | H103 | 118.2° | 119.9° |
| C10 | C8 | C23 | H231 | 59.4° | 65.2° |
| C10 | C8 | C23 | H232 | 175.4° | 174.7° |
| C10 | C8 | C23 | H233 | 65.9° | 54.7° |
| C23 | C8 | C10 | H101 | 58.9° | 55.0° |
| C23 | C8 | C10 | H102 | 66.3° | 175.1° |
| C23 | C8 | C10 | H103 | 175.9° | 65.0° |
| C8 | C23 | H231 | H232 | 125.2° | 120.1° |
| C8 | C23 | H231 | H233 | 125.3° | 120.0° |
| C8 | C23 | H232 | H233 | 117.9° | 120.0° |
| H8 | C8 | C10 | H101 | 60.2° | 64.9° |
| H8 | C8 | C10 | H102 | 174.5° | 55.2° |
| H8 | C8 | C10 | H103 | 65.0° | 175.1° |
| H8 | C8 | C23 | H231 | 60.2° | 174.9° |
| H8 | C8 | C23 | H232 | 65.0° | 54.8° |
| H8 | C8 | C23 | H233 | 174.4° | 65.2° |
| H101 | C10 | H102 | H103 | 118.3° | 120.0° |
| H231 | C23 | H232 | H233 | 117.9° | 119.9° |
