DXO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.49Å | |
| C3 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.75Å | |
| C1 | N | sing | 1.33Å | 1.34Å | Aromatic |
| S | C | sing | 1.81Å | 1.79Å | |
| N1 | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.38Å | 1.36Å | |
| N3 | C15 | sing | 1.47Å | 1.47Å | |
| N3 | C12 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C6 | H63C | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 1.01Å | 1.00Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 119.8° | 120.0° |
| C11 | C10 | C4 | 121.3° | 120.1° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C9 | C10 | C4 | 118.8° | 119.9° |
| C10 | C9 | C8 | 121.3° | 120.1° |
| C10 | C9 | H9 | 119.4° | 120.0° |
| C10 | C4 | C5 | 120.1° | 119.8° |
| C10 | C4 | C3 | 118.9° | 120.1° |
| C9 | C8 | C7 | 119.8° | 120.2° |
| C8 | C9 | H9 | 119.3° | 119.9° |
| C9 | C8 | H8 | 120.1° | 119.9° |
| C8 | C7 | C5 | 121.1° | 120.1° |
| C7 | C8 | H8 | 120.1° | 119.9° |
| C8 | C7 | H7 | 119.4° | 119.9° |
| C7 | C5 | C6 | 119.7° | 120.1° |
| C7 | C5 | C4 | 118.9° | 119.9° |
| C5 | C7 | H7 | 119.5° | 120.0° |
| C6 | C5 | C4 | 121.4° | 120.1° |
| C5 | C6 | H61C | 109.5° | 109.5° |
| C5 | C6 | H62C | 109.4° | 109.4° |
| C5 | C6 | H63C | 109.5° | 109.5° |
| C5 | C4 | C3 | 120.9° | 120.1° |
| C4 | C3 | N2 | 119.3° | 120.0° |
| C4 | C3 | N1 | 115.0° | 120.0° |
| N2 | C3 | N1 | 125.7° | 120.0° |
| C3 | N2 | C1 | 113.6° | 120.0° |
| C3 | N1 | C2 | 114.8° | 120.0° |
| N2 | C1 | S | 119.3° | 120.0° |
| N2 | C1 | N | 127.1° | 120.0° |
| S | C1 | N | 113.5° | 120.0° |
| C1 | S | C | 102.6° | 100.0° |
| C1 | N | C2 | 113.6° | 120.1° |
| S | C | HC1 | 109.5° | 109.5° |
| S | C | HC2 | 109.4° | 109.4° |
| S | C | HC3 | 109.5° | 109.4° |
| N1 | C2 | N | 125.2° | 120.0° |
| N1 | C2 | N3 | 117.2° | 120.0° |
| N | C2 | N3 | 117.5° | 120.0° |
| C2 | N3 | C15 | 120.3° | 111.0° |
| C2 | N3 | C12 | 121.2° | 111.0° |
| C15 | N3 | C12 | 111.6° | 110.9° |
| N3 | C15 | C14 | 110.9° | 109.4° |
| N3 | C15 | H151 | 109.1° | 109.5° |
| N3 | C15 | H152 | 109.1° | 109.5° |
| N3 | C12 | C13 | 111.4° | 109.4° |
| N3 | C12 | H121 | 109.0° | 109.4° |
| N3 | C12 | H122 | 109.0° | 109.5° |
| C15 | C14 | N4 | 109.8° | 109.4° |
| C14 | C15 | H151 | 109.1° | 109.5° |
| C14 | C15 | H152 | 109.1° | 109.5° |
| C15 | C14 | H141 | 109.4° | 109.5° |
| C15 | C14 | H142 | 109.4° | 109.5° |
| C14 | N4 | C13 | 111.0° | 110.9° |
| N4 | C14 | H141 | 109.4° | 109.4° |
| N4 | C14 | H142 | 109.4° | 109.5° |
| C14 | N4 | H4 | 109.1° | 111.0° |
| N4 | C13 | C12 | 110.9° | 109.4° |
| C13 | N4 | H4 | 109.1° | 111.0° |
| N4 | C13 | H131 | 109.1° | 109.5° |
| N4 | C13 | H132 | 109.1° | 109.5° |
| C13 | C12 | H121 | 109.0° | 109.5° |
| C13 | C12 | H122 | 109.0° | 109.5° |
| C12 | C13 | H131 | 109.1° | 109.5° |
| C12 | C13 | H132 | 109.1° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.4° | 109.5° |
| H61C | C6 | H63C | 109.5° | 109.5° |
| H62C | C6 | H63C | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.4° | 109.5° |
| HC2 | C | HC3 | 109.4° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | C4 | 177.7° | 179.8° |
| C11 | C10 | C9 | C8 | 179.2° | 180.0° |
| C11 | C10 | C4 | C5 | 178.6° | 179.7° |
| C11 | C10 | C4 | C3 | 4.6° | 0.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C10 | C9 | H9 | 0.7° | 0.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.5° | 0.1° |
| C9 | C10 | C4 | C5 | 0.9° | 0.5° |
| C9 | C10 | C4 | C3 | 177.8° | 179.7° |
| C9 | C10 | C11 | H111 | 88.8° | 95.6° |
| C9 | C10 | C11 | H112 | 151.2° | 144.4° |
| C9 | C10 | C11 | H113 | 31.2° | 24.4° |
| C10 | C9 | C8 | H8 | 179.5° | 180.0° |
| C4 | C10 | C9 | C8 | 1.6° | 0.2° |
| C10 | C4 | C5 | C7 | 0.7° | 0.5° |
| C10 | C4 | C5 | C6 | 179.6° | 179.7° |
| C10 | C4 | C5 | C3 | 176.8° | 179.7° |
| C10 | C4 | C3 | N2 | 106.6° | 132.6° |
| C10 | C4 | C3 | N1 | 72.7° | 47.2° |
| C4 | C10 | C11 | H111 | 88.7° | 84.7° |
| C4 | C10 | C11 | H112 | 31.2° | 35.3° |
| C4 | C10 | C11 | H113 | 151.3° | 155.3° |
| C4 | C10 | C9 | H9 | 178.4° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C5 | 1.2° | 0.1° |
| C9 | C8 | C7 | H7 | 178.8° | 179.9° |
| C8 | C7 | C5 | H7 | 180.0° | 179.9° |
| C8 | C7 | C5 | C6 | 179.3° | 180.0° |
| C8 | C7 | C5 | C4 | 1.8° | 0.2° |
| C7 | C8 | C9 | H9 | 179.4° | 180.0° |
| C7 | C5 | C6 | C4 | 178.8° | 179.8° |
| C7 | C5 | C4 | C3 | 176.1° | 179.7° |
| C5 | C7 | C8 | H8 | 178.8° | 180.0° |
| C7 | C5 | C6 | H61C | 89.5° | 94.0° |
| C7 | C5 | C6 | H62C | 150.6° | 146.0° |
| C7 | C5 | C6 | H63C | 30.6° | 26.0° |
| C6 | C5 | C4 | C3 | 2.8° | 0.0° |
| C6 | C5 | C7 | H7 | 0.7° | 0.0° |
| C5 | C6 | H61C | H62C | 120.0° | 119.9° |
| C5 | C6 | H61C | H63C | 120.0° | 120.0° |
| C5 | C6 | H62C | H63C | 120.0° | 120.0° |
| C5 | C4 | C3 | N2 | 76.5° | 47.7° |
| C5 | C4 | C3 | N1 | 104.1° | 132.6° |
| C4 | C5 | C7 | H7 | 178.2° | 179.7° |
| C4 | C5 | C6 | H61C | 89.4° | 85.7° |
| C4 | C5 | C6 | H62C | 30.6° | 34.3° |
| C4 | C5 | C6 | H63C | 150.6° | 154.3° |
| C4 | C3 | N2 | N1 | 179.2° | 179.8° |
| C4 | C3 | N2 | C1 | 179.3° | 180.0° |
| C4 | C3 | N1 | C2 | 180.0° | 180.0° |
| C3 | N2 | C1 | S | 177.6° | 179.9° |
| C3 | N2 | C1 | N | 0.7° | 0.0° |
| N2 | C3 | N1 | C2 | 0.7° | 0.2° |
| N1 | C3 | N2 | C1 | 0.0° | 0.2° |
| C3 | N1 | C2 | N | 0.8° | 0.0° |
| C3 | N1 | C2 | N3 | 177.0° | 180.0° |
| N2 | C1 | S | N | 177.3° | 179.9° |
| N2 | C1 | S | C | 6.1° | 0.0° |
| N2 | C1 | N | C2 | 0.6° | 0.2° |
| S | C1 | N | C2 | 177.6° | 179.7° |
| C1 | S | C | HC1 | 180.0° | 60.0° |
| C1 | S | C | HC2 | 60.0° | 60.1° |
| C1 | S | C | HC3 | 60.0° | 180.0° |
| N | C1 | S | C | 176.6° | 180.0° |
| C1 | N | C2 | N1 | 0.2° | 0.2° |
| C1 | N | C2 | N3 | 176.4° | 179.7° |
| S | C | HC1 | HC2 | 120.0° | 120.0° |
| S | C | HC1 | HC3 | 120.0° | 120.0° |
| S | C | HC2 | HC3 | 120.0° | 119.9° |
| N1 | C2 | N | N3 | 176.2° | 180.0° |
| N1 | C2 | N3 | C15 | 30.3° | 180.0° |
| N1 | C2 | N3 | C12 | 178.7° | 56.2° |
| N | C2 | N3 | C15 | 146.2° | 0.1° |
| N | C2 | N3 | C12 | 2.2° | 123.8° |
| C2 | N3 | C15 | C12 | 151.2° | 123.9° |
| C2 | N3 | C15 | C14 | 152.5° | 176.8° |
| C2 | N3 | C12 | C13 | 154.9° | 176.8° |
| C2 | N3 | C15 | H151 | 32.3° | 56.9° |
| C2 | N3 | C15 | H152 | 87.3° | 63.2° |
| C2 | N3 | C12 | H121 | 84.8° | 63.2° |
| C2 | N3 | C12 | H122 | 34.6° | 56.8° |
| N3 | C15 | C14 | H151 | 120.2° | 120.0° |
| N3 | C15 | C14 | H152 | 120.2° | 120.0° |
| N3 | C15 | C14 | N4 | 57.9° | 58.4° |
| C15 | N3 | C12 | C13 | 54.2° | 59.3° |
| N3 | C15 | H151 | H152 | 119.3° | 120.1° |
| C15 | N3 | C12 | H121 | 66.1° | 60.7° |
| C15 | N3 | C12 | H122 | 174.5° | 179.3° |
| N3 | C15 | C14 | H141 | 62.2° | 61.6° |
| N3 | C15 | C14 | H142 | 177.9° | 178.4° |
| C12 | N3 | C15 | C14 | 56.2° | 59.3° |
| N3 | C12 | C13 | N4 | 54.2° | 58.4° |
| N3 | C12 | C13 | H121 | 120.3° | 119.9° |
| N3 | C12 | C13 | H122 | 120.3° | 120.0° |
| C12 | N3 | C15 | H151 | 176.5° | 179.2° |
| C12 | N3 | C15 | H152 | 64.0° | 60.7° |
| N3 | C12 | H121 | H122 | 119.1° | 120.0° |
| N3 | C12 | C13 | H131 | 66.0° | 61.6° |
| N3 | C12 | C13 | H132 | 174.4° | 178.4° |
| C15 | C14 | N4 | H141 | 120.0° | 120.0° |
| C15 | C14 | N4 | H142 | 120.0° | 120.0° |
| C15 | C14 | N4 | C13 | 58.3° | 59.3° |
| C14 | C15 | H151 | H152 | 119.4° | 120.0° |
| C15 | C14 | H141 | H142 | 119.9° | 120.1° |
| C15 | C14 | N4 | H4 | 178.5° | 176.8° |
| C14 | N4 | C13 | H4 | 120.2° | 123.9° |
| C14 | N4 | C13 | C12 | 56.6° | 59.3° |
| N4 | C14 | C15 | H151 | 178.1° | 178.4° |
| N4 | C14 | C15 | H152 | 62.3° | 61.6° |
| N4 | C14 | H141 | H142 | 119.9° | 120.0° |
| C14 | N4 | C13 | H131 | 63.6° | 60.7° |
| C14 | N4 | C13 | H132 | 176.8° | 179.2° |
| N4 | C13 | C12 | H131 | 120.2° | 120.0° |
| N4 | C13 | C12 | H132 | 120.2° | 120.0° |
| N4 | C13 | C12 | H121 | 66.1° | 61.6° |
| N4 | C13 | C12 | H122 | 174.5° | 178.4° |
| C13 | N4 | C14 | H141 | 61.7° | 60.7° |
| C13 | N4 | C14 | H142 | 178.4° | 179.3° |
| N4 | C13 | H131 | H132 | 119.4° | 120.1° |
| C13 | C12 | H121 | H122 | 119.1° | 120.1° |
| C12 | C13 | N4 | H4 | 176.8° | 176.8° |
| C12 | C13 | H131 | H132 | 119.3° | 120.0° |
| H111 | C11 | H112 | H113 | 120.0° | 119.9° |
| H9 | C9 | C8 | H8 | 0.5° | 0.1° |
| H8 | C8 | C7 | H7 | 1.2° | 0.1° |
| H61C | C6 | H62C | H63C | 120.0° | 120.0° |
| HC1 | C | HC2 | HC3 | 119.9° | 120.0° |
| H151 | C15 | C14 | H141 | 58.0° | 58.4° |
| H151 | C15 | C14 | H142 | 61.9° | 61.6° |
| H152 | C15 | C14 | H141 | 177.6° | 178.5° |
| H152 | C15 | C14 | H142 | 57.7° | 58.4° |
| H121 | C12 | C13 | H131 | 173.7° | 178.5° |
| H121 | C12 | C13 | H132 | 54.1° | 58.4° |
| H122 | C12 | C13 | H131 | 54.3° | 58.4° |
| H122 | C12 | C13 | H132 | 65.3° | 61.6° |
| H141 | C14 | N4 | H4 | 58.5° | 63.2° |
| H142 | C14 | N4 | H4 | 61.4° | 56.8° |
| H4 | N4 | C13 | H131 | 56.6° | 63.3° |
| H4 | N4 | C13 | H132 | 63.0° | 56.9° |
