XTK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C16 | trip | 1.14Å | 1.17Å | |
| C16 | C1 | sing | 1.43Å | 1.34Å | |
| C1 | N1 | sing | 1.38Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| N1 | C8 | sing | 1.38Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.48Å | Aromatic |
| C8 | C3 | doub | 1.41Å | 1.48Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C17 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.49Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C9 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | O2 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C12 | sing | 1.47Å | 1.46Å | |
| C12 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N2 | HB | sing | 1.01Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C16 | C1 | 177.4° | 180.0° |
| C16 | C1 | N1 | 122.9° | 125.5° |
| C16 | C1 | C2 | 122.6° | 125.4° |
| N1 | C1 | C2 | 114.4° | 109.1° |
| C1 | N1 | C8 | 108.0° | 108.8° |
| C1 | N1 | H1 | 126.0° | 125.7° |
| C1 | C2 | C3 | 103.4° | 107.7° |
| C1 | C2 | H2 | 128.3° | 126.1° |
| N1 | C8 | C7 | 134.6° | 133.1° |
| N1 | C8 | C3 | 107.0° | 107.4° |
| C8 | N1 | H1 | 126.0° | 125.6° |
| C7 | C8 | C3 | 118.4° | 119.5° |
| C8 | C7 | C6 | 120.4° | 120.1° |
| C8 | C7 | C17 | 118.7° | 119.9° |
| C8 | C3 | C2 | 107.2° | 107.0° |
| C8 | C3 | C4 | 117.7° | 119.7° |
| C6 | C7 | C17 | 120.9° | 120.0° |
| C7 | C6 | C5 | 121.8° | 120.7° |
| C7 | C6 | H6 | 119.1° | 119.7° |
| C7 | C17 | H171 | 109.5° | 109.5° |
| C7 | C17 | H172 | 109.5° | 109.5° |
| C7 | C17 | H173 | 109.5° | 109.5° |
| C6 | C5 | C4 | 122.1° | 120.4° |
| C5 | C6 | H6 | 119.1° | 119.6° |
| C6 | C5 | H5 | 118.9° | 119.8° |
| C5 | C4 | C3 | 119.7° | 119.6° |
| C5 | C4 | O1 | 122.4° | 120.2° |
| C4 | C5 | H5 | 119.0° | 119.8° |
| C2 | C3 | C4 | 135.1° | 133.3° |
| C3 | C2 | H2 | 128.3° | 126.2° |
| C3 | C4 | O1 | 117.9° | 120.2° |
| C4 | O1 | C9 | 123.5° | 117.0° |
| O1 | C9 | C10 | 110.2° | 109.4° |
| O1 | C9 | H91C | 109.3° | 109.5° |
| O1 | C9 | H92C | 109.3° | 109.5° |
| C9 | C10 | O2 | 107.5° | 109.5° |
| C9 | C10 | C11 | 109.5° | 109.5° |
| C10 | C9 | H91C | 109.3° | 109.5° |
| C10 | C9 | H92C | 109.3° | 109.4° |
| C9 | C10 | H10 | 108.8° | 109.5° |
| O2 | C10 | C11 | 112.4° | 109.5° |
| O2 | C10 | H10 | 110.0° | 109.4° |
| C10 | O2 | HA | 109.5° | 114.0° |
| C10 | C11 | N2 | 111.2° | 109.5° |
| C11 | C10 | H10 | 108.6° | 109.5° |
| C10 | C11 | H111 | 109.0° | 109.5° |
| C10 | C11 | H112 | 109.1° | 109.5° |
| C11 | N2 | C12 | 122.5° | 111.0° |
| N2 | C11 | H111 | 109.1° | 109.5° |
| N2 | C11 | H112 | 109.0° | 109.5° |
| C11 | N2 | HB | 106.1° | 111.0° |
| N2 | C12 | C15 | 108.3° | 109.5° |
| N2 | C12 | C14 | 109.1° | 109.5° |
| N2 | C12 | C13 | 108.8° | 109.4° |
| C12 | N2 | HB | 106.1° | 110.9° |
| C15 | C12 | C14 | 111.3° | 109.5° |
| C15 | C12 | C13 | 111.5° | 109.5° |
| C12 | C15 | H151 | 109.5° | 109.5° |
| C12 | C15 | H152 | 109.5° | 109.5° |
| C12 | C15 | H153 | 109.5° | 109.4° |
| C14 | C12 | C13 | 107.7° | 109.5° |
| C12 | C14 | H141 | 109.5° | 109.5° |
| C12 | C14 | H142 | 109.4° | 109.5° |
| C12 | C14 | H143 | 109.5° | 109.5° |
| C12 | C13 | H131 | 109.5° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H133 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.4° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.4° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.4° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C16 | C1 | N1 | 31.2° | 53.4° |
| N3 | C16 | C1 | C2 | 150.8° | 127.0° |
| C16 | C1 | N1 | C2 | 178.1° | 179.7° |
| C16 | C1 | N1 | C8 | 179.0° | 179.9° |
| C16 | C1 | C2 | C3 | 178.7° | 179.9° |
| C16 | C1 | N1 | H1 | 1.0° | 0.2° |
| C16 | C1 | C2 | H2 | 1.3° | 0.1° |
| C1 | N1 | C8 | H1 | 180.0° | 179.9° |
| C1 | N1 | C8 | C7 | 180.0° | 179.9° |
| C1 | N1 | C8 | C3 | 0.8° | 0.0° |
| N1 | C1 | C2 | C3 | 0.6° | 0.4° |
| N1 | C1 | C2 | H2 | 179.4° | 179.7° |
| C2 | C1 | N1 | C8 | 0.9° | 0.3° |
| C1 | C2 | C3 | C8 | 0.1° | 0.4° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 179.8° | 179.8° |
| C2 | C1 | N1 | H1 | 179.1° | 179.8° |
| N1 | C8 | C7 | C3 | 179.1° | 180.0° |
| N1 | C8 | C7 | C6 | 179.4° | 180.0° |
| N1 | C8 | C7 | C17 | 0.2° | 0.0° |
| N1 | C8 | C3 | C2 | 0.4° | 0.2° |
| N1 | C8 | C3 | C4 | 179.4° | 180.0° |
| C8 | C7 | C6 | C17 | 179.5° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C8 | C3 | C2 | 179.8° | 179.8° |
| C7 | C8 | C3 | C4 | 0.0° | 0.0° |
| C7 | C8 | N1 | H1 | 0.0° | 0.1° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| C8 | C7 | C17 | H171 | 89.8° | 90.0° |
| C8 | C7 | C17 | H172 | 150.2° | 150.0° |
| C8 | C7 | C17 | H173 | 30.2° | 30.0° |
| C3 | C8 | C7 | C6 | 0.3° | 0.0° |
| C3 | C8 | C7 | C17 | 179.3° | 180.0° |
| C8 | C3 | C4 | C5 | 0.2° | 0.0° |
| C8 | C3 | C2 | C4 | 179.8° | 179.8° |
| C8 | C3 | C4 | O1 | 179.6° | 179.9° |
| C3 | C8 | N1 | H1 | 179.2° | 179.9° |
| C8 | C3 | C2 | H2 | 179.9° | 179.7° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C7 | C17 | H171 | 89.8° | 90.0° |
| C6 | C7 | C17 | H172 | 30.2° | 30.0° |
| C6 | C7 | C17 | H173 | 150.3° | 150.0° |
| C7 | C6 | C5 | H5 | 179.9° | 179.9° |
| C17 | C7 | C6 | C5 | 179.3° | 180.0° |
| C17 | C7 | C6 | H6 | 0.7° | 0.0° |
| C7 | C17 | H171 | H172 | 120.0° | 120.0° |
| C7 | C17 | H171 | H173 | 120.0° | 120.0° |
| C7 | C17 | H172 | H173 | 120.0° | 120.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | O1 | 179.7° | 179.9° |
| C5 | C4 | C3 | C2 | 180.0° | 179.7° |
| C5 | C4 | C3 | O1 | 179.4° | 179.9° |
| C5 | C4 | O1 | C9 | 15.8° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | O1 | 0.6° | 0.3° |
| C3 | C4 | O1 | C9 | 164.8° | 180.0° |
| C4 | C3 | C2 | H2 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | O1 | C9 | C10 | 155.2° | 180.0° |
| O1 | C4 | C5 | H5 | 0.3° | 0.0° |
| C4 | O1 | C9 | H91C | 84.6° | 60.1° |
| C4 | O1 | C9 | H92C | 35.1° | 60.0° |
| O1 | C9 | C10 | H91C | 120.1° | 120.0° |
| O1 | C9 | C10 | H92C | 120.1° | 120.0° |
| O1 | C9 | C10 | O2 | 179.7° | 65.0° |
| O1 | C9 | C10 | C11 | 57.4° | 175.0° |
| O1 | C9 | H91C | H92C | 119.6° | 120.0° |
| O1 | C9 | C10 | H10 | 61.2° | 55.0° |
| C9 | C10 | O2 | C11 | 120.5° | 120.0° |
| C9 | C10 | O2 | H10 | 118.4° | 120.0° |
| C9 | C10 | C11 | H10 | 118.7° | 120.0° |
| C9 | C10 | C11 | N2 | 167.3° | 180.0° |
| C10 | C9 | H91C | H92C | 119.7° | 120.0° |
| C9 | C10 | O2 | HA | 180.0° | 60.0° |
| C9 | C10 | C11 | H111 | 47.0° | 60.0° |
| C9 | C10 | C11 | H112 | 72.5° | 60.0° |
| O2 | C10 | C11 | H10 | 121.9° | 120.0° |
| O2 | C10 | C11 | N2 | 47.9° | 60.0° |
| O2 | C10 | C9 | H91C | 60.2° | 55.0° |
| O2 | C10 | C9 | H92C | 59.6° | 175.1° |
| O2 | C10 | C11 | H111 | 72.4° | 60.0° |
| O2 | C10 | C11 | H112 | 168.2° | 180.0° |
| C10 | C11 | N2 | H111 | 120.2° | 120.0° |
| C10 | C11 | N2 | H112 | 120.3° | 120.0° |
| C10 | C11 | N2 | C12 | 163.9° | 180.0° |
| C11 | C10 | C9 | H91C | 177.5° | 65.0° |
| C11 | C10 | C9 | H92C | 62.8° | 55.0° |
| C11 | C10 | O2 | HA | 59.5° | 60.0° |
| C10 | C11 | H111 | H112 | 119.2° | 120.0° |
| C10 | C11 | N2 | HB | 42.1° | 56.1° |
| C11 | N2 | C12 | HB | 121.8° | 123.9° |
| C11 | N2 | C12 | C15 | 71.5° | 60.0° |
| C11 | N2 | C12 | C14 | 167.1° | 180.0° |
| C11 | N2 | C12 | C13 | 49.8° | 60.0° |
| N2 | C11 | C10 | H10 | 74.0° | 60.0° |
| N2 | C11 | H111 | H112 | 119.2° | 120.0° |
| N2 | C12 | C15 | C14 | 120.0° | 120.0° |
| N2 | C12 | C15 | C13 | 119.7° | 120.0° |
| N2 | C12 | C14 | C13 | 117.9° | 120.0° |
| C12 | N2 | C11 | H111 | 75.9° | 60.0° |
| C12 | N2 | C11 | H112 | 43.6° | 60.0° |
| N2 | C12 | C15 | H151 | 180.0° | 60.0° |
| N2 | C12 | C15 | H152 | 60.0° | 180.0° |
| N2 | C12 | C15 | H153 | 60.0° | 60.0° |
| N2 | C12 | C14 | H141 | 180.0° | 60.0° |
| N2 | C12 | C14 | H142 | 60.0° | 180.0° |
| N2 | C12 | C14 | H143 | 60.0° | 60.1° |
| N2 | C12 | C13 | H131 | 180.0° | 60.0° |
| N2 | C12 | C13 | H132 | 60.0° | 180.0° |
| N2 | C12 | C13 | H133 | 60.0° | 60.0° |
| C15 | C12 | C14 | C13 | 122.6° | 120.0° |
| C15 | C12 | N2 | HB | 50.3° | 64.0° |
| C12 | C15 | H151 | H152 | 120.0° | 120.0° |
| C12 | C15 | H151 | H153 | 120.0° | 119.9° |
| C12 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | C12 | C14 | H141 | 60.5° | 179.9° |
| C15 | C12 | C14 | H142 | 59.5° | 59.9° |
| C15 | C12 | C14 | H143 | 179.5° | 60.0° |
| C15 | C12 | C13 | H131 | 60.6° | 60.0° |
| C15 | C12 | C13 | H132 | 179.4° | 60.0° |
| C15 | C12 | C13 | H133 | 59.4° | 180.0° |
| C14 | C12 | N2 | HB | 71.1° | 56.1° |
| C14 | C12 | C15 | H151 | 60.0° | 60.0° |
| C14 | C12 | C15 | H152 | 180.0° | 60.0° |
| C14 | C12 | C15 | H153 | 60.0° | 180.0° |
| C12 | C14 | H141 | H142 | 120.0° | 120.0° |
| C12 | C14 | H141 | H143 | 120.0° | 120.0° |
| C12 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | C12 | C13 | H131 | 61.8° | 180.0° |
| C14 | C12 | C13 | H132 | 58.2° | 60.0° |
| C14 | C12 | C13 | H133 | 178.1° | 60.0° |
| C13 | C12 | N2 | HB | 171.6° | 176.0° |
| C13 | C12 | C15 | H151 | 60.4° | 180.0° |
| C13 | C12 | C15 | H152 | 59.7° | 60.0° |
| C13 | C12 | C15 | H153 | 179.7° | 60.0° |
| C13 | C12 | C14 | H141 | 62.0° | 60.0° |
| C13 | C12 | C14 | H142 | 178.0° | 60.0° |
| C13 | C12 | C14 | H143 | 57.9° | 180.0° |
| C12 | C13 | H131 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H133 | 120.0° | 120.0° |
| C12 | C13 | H132 | H133 | 120.0° | 120.0° |
| H6 | C6 | C5 | H5 | 0.1° | 0.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H91C | C9 | C10 | H10 | 58.9° | 175.0° |
| H92C | C9 | C10 | H10 | 178.7° | 65.0° |
| H10 | C10 | O2 | HA | 61.6° | 180.0° |
| H10 | C10 | C11 | H111 | 165.7° | 180.0° |
| H10 | C10 | C11 | H112 | 46.2° | 60.1° |
| H111 | C11 | N2 | HB | 162.3° | 176.1° |
| H112 | C11 | N2 | HB | 78.2° | 63.9° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
