Z68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.53Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | O1 | sing | 1.22Å | 1.34Å | |
| N1 | O2 | doub | 1.22Å | 1.21Å | |
| C2 | N1 | sing | 1.48Å | 1.30Å | |
| N2 | C10 | doub | 1.30Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.52Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | C11 | sing | 1.46Å | 1.47Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| O3 | C7 | doub | 1.22Å | 1.34Å | |
| C4 | C5 | doub | 1.39Å | 1.54Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| N4 | C9 | sing | 1.39Å | 1.37Å | |
| N4 | H1N4 | sing | 0.97Å | 1.00Å | |
| N4 | H2N4 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | doub | 1.38Å | 1.50Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C4 | sing | 1.48Å | 1.39Å | |
| C8 | C7 | sing | 1.41Å | 1.50Å | |
| C8 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C9 | N2 | sing | 1.31Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | N3 | sing | 1.38Å | 1.36Å | |
| C10 | S1 | sing | 1.71Å | 1.71Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.59Å | |
| C11 | C16 | sing | 1.53Å | 1.56Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H212 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C13 | H113 | sing | 1.09Å | 1.10Å | |
| C13 | H213 | sing | 1.09Å | 1.10Å | |
| C14 | H114 | sing | 1.09Å | 1.10Å | |
| C14 | H214 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.56Å | |
| C15 | H115 | sing | 1.09Å | 1.10Å | |
| C15 | H215 | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C16 | H116 | sing | 1.09Å | 1.10Å | |
| C16 | H216 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C1 | C2 | N1 | 123.5° | 119.9° |
| C1 | C2 | C3 | 115.7° | 120.2° |
| C2 | C1 | C6 | 120.1° | 120.3° |
| H1 | C1 | C6 | 119.9° | 119.9° |
| O1 | N1 | O2 | 116.0° | 120.0° |
| O1 | N1 | C2 | 122.0° | 120.0° |
| O2 | N1 | C2 | 122.0° | 120.0° |
| N1 | C2 | C3 | 120.8° | 120.0° |
| C10 | N2 | C9 | 110.5° | 117.3° |
| N2 | C10 | N3 | 121.9° | 124.5° |
| N2 | C10 | S1 | 115.9° | 110.9° |
| C2 | C3 | H3 | 118.4° | 120.1° |
| C2 | C3 | C4 | 123.2° | 119.9° |
| H3 | C3 | C4 | 118.4° | 120.1° |
| C11 | N3 | HN3 | 106.1° | 120.0° |
| C11 | N3 | C10 | 120.0° | 120.0° |
| N3 | C11 | C12 | 112.0° | 109.5° |
| N3 | C11 | C16 | 109.4° | 109.5° |
| N3 | C11 | H11 | 108.1° | 109.4° |
| HN3 | N3 | C10 | 106.1° | 120.0° |
| O3 | C7 | C4 | 119.4° | 120.0° |
| O3 | C7 | C8 | 116.6° | 120.0° |
| C5 | C4 | C3 | 118.3° | 119.7° |
| C4 | C5 | C6 | 122.0° | 119.8° |
| C4 | C5 | H5 | 119.0° | 120.1° |
| C5 | C4 | C7 | 120.2° | 120.2° |
| C3 | C4 | C7 | 121.5° | 120.1° |
| C9 | N4 | H1N4 | 109.5° | 120.0° |
| C9 | N4 | H2N4 | 109.5° | 120.0° |
| N4 | C9 | N2 | 121.7° | 123.2° |
| N4 | C9 | C8 | 124.9° | 123.2° |
| H1N4 | N4 | H2N4 | 109.5° | 120.0° |
| C6 | C5 | H5 | 119.0° | 120.1° |
| C5 | C6 | C1 | 120.7° | 120.1° |
| C5 | C6 | H6 | 119.7° | 119.9° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| C4 | C7 | C8 | 124.0° | 120.0° |
| C7 | C8 | S1 | 120.7° | 126.1° |
| C7 | C8 | C9 | 126.8° | 126.2° |
| S1 | C8 | C9 | 112.5° | 107.7° |
| C8 | S1 | C10 | 87.7° | 90.5° |
| N2 | C9 | C8 | 113.4° | 113.6° |
| N3 | C10 | S1 | 122.2° | 124.6° |
| C12 | C11 | C16 | 110.2° | 109.5° |
| C12 | C11 | H11 | 107.2° | 109.5° |
| C11 | C12 | C13 | 111.2° | 109.5° |
| C11 | C12 | H112 | 108.9° | 109.5° |
| C11 | C12 | H212 | 108.9° | 109.5° |
| C16 | C11 | H11 | 109.9° | 109.5° |
| C11 | C16 | C15 | 111.0° | 109.5° |
| C11 | C16 | H116 | 109.0° | 109.5° |
| C11 | C16 | H216 | 108.9° | 109.4° |
| C13 | C12 | H112 | 108.9° | 109.4° |
| C13 | C12 | H212 | 108.9° | 109.4° |
| C12 | C13 | C14 | 110.7° | 109.4° |
| C12 | C13 | H113 | 109.1° | 109.5° |
| C12 | C13 | H213 | 109.1° | 109.4° |
| H112 | C12 | H212 | 110.0° | 109.5° |
| C14 | C13 | H113 | 109.1° | 109.5° |
| C14 | C13 | H213 | 109.1° | 109.5° |
| C13 | C14 | H114 | 108.4° | 109.5° |
| C13 | C14 | H214 | 108.5° | 109.4° |
| C13 | C14 | C15 | 112.5° | 109.5° |
| H113 | C13 | H213 | 109.8° | 109.5° |
| H114 | C14 | H214 | 110.5° | 109.5° |
| H114 | C14 | C15 | 108.5° | 109.5° |
| H214 | C14 | C15 | 108.5° | 109.4° |
| C14 | C15 | H115 | 108.6° | 109.5° |
| C14 | C15 | H215 | 108.6° | 109.5° |
| C14 | C15 | C16 | 112.1° | 109.4° |
| H115 | C15 | H215 | 110.3° | 109.5° |
| H115 | C15 | C16 | 108.6° | 109.4° |
| H215 | C15 | C16 | 108.6° | 109.4° |
| C15 | C16 | H116 | 109.0° | 109.5° |
| C15 | C16 | H216 | 109.0° | 109.5° |
| H116 | C16 | H216 | 110.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | C6 | 180.0° | 179.8° |
| C1 | C2 | N1 | O1 | 179.6° | 0.1° |
| C1 | C2 | N1 | O2 | 0.2° | 180.0° |
| C1 | C2 | N1 | C3 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| H1 | C1 | C2 | N1 | 0.2° | 0.0° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C6 | C5 | 179.9° | 179.8° |
| H1 | C1 | C6 | H6 | 0.1° | 0.2° |
| O1 | N1 | O2 | C2 | 179.9° | 179.9° |
| O1 | N1 | C2 | C3 | 0.3° | 180.0° |
| O2 | N1 | C2 | C3 | 179.8° | 0.1° |
| N1 | C2 | C3 | H3 | 0.3° | 0.1° |
| N1 | C2 | C3 | C4 | 179.8° | 180.0° |
| N1 | C2 | C1 | C6 | 179.8° | 179.8° |
| N2 | C10 | N3 | C11 | 166.2° | 0.0° |
| N2 | C10 | N3 | HN3 | 46.3° | 180.0° |
| C10 | N2 | C9 | N4 | 179.7° | 180.0° |
| N2 | C10 | S1 | C8 | 0.6° | 0.0° |
| C10 | N2 | C9 | C8 | 0.1° | 0.0° |
| N2 | C10 | N3 | S1 | 179.8° | 180.0° |
| C2 | C3 | H3 | C4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.2° |
| C2 | C3 | C4 | C7 | 179.8° | 179.8° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C7 | 0.1° | 0.3° |
| C11 | N3 | HN3 | C10 | 128.7° | 179.9° |
| C11 | N3 | C10 | S1 | 13.6° | 180.0° |
| N3 | C11 | C12 | C16 | 122.0° | 120.1° |
| N3 | C11 | C12 | H11 | 118.4° | 119.9° |
| N3 | C11 | C16 | H11 | 118.6° | 119.9° |
| N3 | C11 | C12 | C13 | 180.0° | 180.0° |
| N3 | C11 | C12 | H112 | 59.9° | 60.1° |
| N3 | C11 | C12 | H212 | 60.0° | 60.0° |
| N3 | C11 | C16 | C15 | 179.9° | 180.0° |
| N3 | C11 | C16 | H116 | 60.0° | 59.9° |
| N3 | C11 | C16 | H216 | 60.1° | 60.0° |
| HN3 | N3 | C10 | S1 | 133.6° | 0.0° |
| HN3 | N3 | C11 | C12 | 43.6° | 25.1° |
| HN3 | N3 | C11 | C16 | 78.9° | 95.0° |
| HN3 | N3 | C11 | H11 | 161.5° | 145.0° |
| O3 | C7 | C4 | C5 | 42.3° | 27.5° |
| O3 | C7 | C4 | C3 | 137.4° | 152.2° |
| O3 | C7 | C4 | C8 | 179.5° | 180.0° |
| O3 | C7 | C8 | S1 | 179.3° | 173.6° |
| O3 | C7 | C8 | C9 | 0.5° | 6.4° |
| C5 | C4 | C3 | C7 | 179.7° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 0.0° | 0.5° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C7 | C8 | 137.2° | 152.5° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C7 | C8 | 43.1° | 27.8° |
| C9 | N4 | H1N4 | H2N4 | 120.0° | 179.9° |
| N4 | C9 | C8 | C7 | 0.4° | 0.0° |
| N4 | C9 | C8 | S1 | 179.8° | 180.0° |
| N4 | C9 | N2 | C8 | 179.6° | 180.0° |
| H1N4 | N4 | C9 | N2 | 0.0° | 0.0° |
| H1N4 | N4 | C9 | C8 | 179.6° | 180.0° |
| H2N4 | N4 | C9 | N2 | 120.0° | 179.9° |
| H2N4 | N4 | C9 | C8 | 60.4° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.6° |
| C6 | C5 | C4 | C7 | 179.7° | 180.0° |
| H5 | C5 | C6 | C1 | 180.0° | 179.8° |
| H5 | C5 | C6 | H6 | 0.0° | 0.2° |
| H5 | C5 | C4 | C7 | 0.3° | 0.3° |
| C4 | C7 | C8 | S1 | 0.3° | 6.4° |
| C4 | C7 | C8 | C9 | 179.9° | 173.6° |
| C7 | C8 | S1 | C9 | 179.8° | 180.0° |
| C7 | C8 | C9 | N2 | 179.2° | 180.0° |
| C7 | C8 | S1 | C10 | 179.1° | 180.0° |
| S1 | C8 | C9 | N2 | 0.6° | 0.0° |
| C8 | S1 | C10 | N3 | 179.2° | 180.0° |
| C9 | N2 | C10 | N3 | 179.4° | 180.0° |
| C9 | N2 | C10 | S1 | 0.4° | 0.0° |
| C9 | C8 | S1 | C10 | 0.7° | 0.0° |
| C10 | N3 | C11 | C12 | 76.4° | 155.0° |
| C10 | N3 | C11 | C16 | 161.1° | 84.9° |
| C10 | N3 | C11 | H11 | 41.5° | 35.0° |
| C12 | C11 | C16 | H11 | 117.9° | 120.0° |
| C11 | C12 | C13 | H112 | 120.0° | 120.0° |
| C11 | C12 | C13 | H212 | 120.0° | 120.0° |
| C11 | C12 | H112 | H212 | 119.3° | 120.1° |
| C11 | C12 | C13 | C14 | 55.8° | 60.0° |
| C11 | C12 | C13 | H113 | 175.8° | 180.0° |
| C11 | C12 | C13 | H213 | 64.3° | 60.0° |
| C12 | C11 | C16 | C15 | 56.6° | 60.0° |
| C12 | C11 | C16 | H116 | 176.5° | 179.9° |
| C12 | C11 | C16 | H216 | 63.4° | 60.0° |
| C16 | C11 | C12 | C13 | 58.0° | 60.0° |
| C16 | C11 | C12 | H112 | 62.0° | 60.0° |
| C16 | C11 | C12 | H212 | 178.0° | 179.9° |
| C11 | C16 | C15 | C14 | 54.5° | 60.0° |
| C11 | C16 | C15 | H115 | 174.6° | 180.0° |
| C11 | C16 | C15 | H215 | 65.5° | 60.0° |
| C11 | C16 | C15 | H116 | 120.0° | 120.0° |
| C11 | C16 | C15 | H216 | 120.0° | 119.9° |
| C11 | C16 | H116 | H216 | 119.4° | 119.9° |
| H11 | C11 | C12 | C13 | 61.6° | 60.0° |
| H11 | C11 | C12 | H112 | 178.4° | 180.0° |
| H11 | C11 | C12 | H212 | 58.4° | 59.9° |
| H11 | C11 | C16 | C15 | 61.4° | 60.0° |
| H11 | C11 | C16 | H116 | 58.6° | 60.0° |
| H11 | C11 | C16 | H216 | 178.6° | 180.0° |
| C13 | C12 | H112 | H212 | 119.3° | 119.9° |
| C12 | C13 | C14 | H113 | 120.0° | 120.0° |
| C12 | C13 | C14 | H213 | 120.0° | 119.9° |
| C12 | C13 | H113 | H213 | 119.5° | 120.0° |
| C12 | C13 | C14 | H114 | 66.6° | 60.0° |
| C12 | C13 | C14 | H214 | 173.4° | 180.0° |
| C12 | C13 | C14 | C15 | 53.4° | 60.0° |
| H112 | C12 | C13 | C14 | 64.3° | 60.0° |
| H112 | C12 | C13 | H113 | 55.8° | 60.0° |
| H112 | C12 | C13 | H213 | 175.7° | 179.9° |
| H212 | C12 | C13 | C14 | 175.7° | 180.0° |
| H212 | C12 | C13 | H113 | 64.3° | 60.0° |
| H212 | C12 | C13 | H213 | 55.7° | 60.0° |
| C14 | C13 | H113 | H213 | 119.5° | 120.0° |
| C13 | C14 | H114 | H214 | 118.7° | 120.0° |
| C13 | C14 | H114 | C15 | 122.5° | 120.1° |
| C13 | C14 | H214 | C15 | 122.5° | 120.0° |
| C13 | C14 | C15 | H115 | 172.9° | 180.0° |
| C13 | C14 | C15 | H215 | 67.1° | 59.9° |
| C13 | C14 | C15 | C16 | 52.9° | 60.0° |
| H113 | C13 | C14 | H114 | 53.4° | 59.9° |
| H113 | C13 | C14 | H214 | 66.6° | 60.1° |
| H113 | C13 | C14 | C15 | 173.4° | 180.0° |
| H213 | C13 | C14 | H114 | 173.4° | 180.0° |
| H213 | C13 | C14 | H214 | 53.4° | 60.0° |
| H213 | C13 | C14 | C15 | 66.6° | 59.9° |
| H114 | C14 | H214 | C15 | 118.8° | 120.0° |
| H114 | C14 | C15 | H115 | 52.9° | 59.9° |
| H114 | C14 | C15 | H215 | 172.9° | 180.0° |
| H114 | C14 | C15 | C16 | 67.1° | 60.0° |
| H214 | C14 | C15 | H115 | 67.1° | 60.1° |
| H214 | C14 | C15 | H215 | 52.9° | 60.0° |
| H214 | C14 | C15 | C16 | 172.9° | 180.0° |
| C14 | C15 | H115 | H215 | 118.9° | 120.1° |
| C14 | C15 | H115 | C16 | 122.2° | 119.9° |
| C14 | C15 | H215 | C16 | 122.2° | 120.0° |
| C14 | C15 | C16 | H116 | 174.5° | 180.0° |
| C14 | C15 | C16 | H216 | 65.4° | 60.0° |
| H115 | C15 | H215 | C16 | 118.9° | 120.0° |
| H115 | C15 | C16 | H116 | 65.4° | 60.0° |
| H115 | C15 | C16 | H216 | 54.6° | 60.0° |
| H215 | C15 | C16 | H116 | 54.5° | 60.0° |
| H215 | C15 | C16 | H216 | 174.6° | 179.9° |
| C15 | C16 | H116 | H216 | 119.4° | 120.1° |
