13C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.53Å | |
| C1 | O2 | doub | 1.22Å | 1.20Å | |
| C1 | N1 | sing | 1.37Å | 1.46Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.42Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | O4 | sing | 1.36Å | 1.42Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 1.76Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | O5 | doub | 1.21Å | 1.20Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C14 | C15 | doub | 1.31Å | 1.47Å | |
| C15 | C16 | sing | 1.51Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | N1 | sing | 1.49Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| O4 | HA | sing | 0.97Å | 0.95Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O2 | 119.3° | 120.9° |
| C2 | C1 | N1 | 120.6° | 118.4° |
| C1 | C2 | C3 | 117.5° | 120.1° |
| C1 | C2 | C7 | 121.8° | 120.2° |
| O2 | C1 | N1 | 120.0° | 120.7° |
| C1 | N1 | C17 | 118.5° | 113.9° |
| C1 | N1 | H1 | 120.8° | 123.0° |
| C3 | C2 | C7 | 120.7° | 119.7° |
| C2 | C3 | C4 | 120.7° | 119.7° |
| C2 | C3 | O3 | 117.3° | 120.1° |
| C2 | C7 | C6 | 119.0° | 120.0° |
| C2 | C7 | C8 | 121.3° | 120.0° |
| C4 | C3 | O3 | 122.0° | 120.2° |
| C3 | C4 | C5 | 118.4° | 120.1° |
| C3 | C4 | H4 | 120.8° | 119.9° |
| C3 | O3 | H3 | 109.5° | 114.0° |
| C4 | C5 | C6 | 120.9° | 120.2° |
| C4 | C5 | O4 | 120.6° | 119.9° |
| C5 | C4 | H4 | 120.8° | 120.0° |
| C6 | C5 | O4 | 118.5° | 119.9° |
| C5 | C6 | C7 | 120.3° | 120.2° |
| C5 | C6 | CL1 | 118.9° | 119.9° |
| C5 | O4 | HA | 109.5° | 114.0° |
| C7 | C6 | CL1 | 120.8° | 119.9° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C7 | C8 | C9 | 116.7° | 109.6° |
| C7 | C8 | H81C | 107.1° | 109.4° |
| C7 | C8 | H82C | 105.5° | 109.5° |
| C8 | C9 | C10 | 119.7° | 119.9° |
| C8 | C9 | O5 | 119.9° | 120.0° |
| C9 | C8 | H81C | 107.1° | 109.4° |
| C9 | C8 | H82C | 105.4° | 109.4° |
| C10 | C9 | O5 | 120.3° | 120.0° |
| C9 | C10 | C11 | 108.3° | 109.5° |
| C9 | C10 | H101 | 109.9° | 109.4° |
| C9 | C10 | H102 | 110.1° | 109.5° |
| C10 | C11 | C12 | 109.3° | 109.5° |
| C11 | C10 | H101 | 109.9° | 109.5° |
| C11 | C10 | H102 | 110.1° | 109.5° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.6° | 109.5° |
| C11 | C12 | C13 | 108.4° | 109.5° |
| C12 | C11 | H111 | 109.6° | 109.5° |
| C12 | C11 | H112 | 109.6° | 109.4° |
| C11 | C12 | H121 | 109.8° | 109.5° |
| C11 | C12 | H122 | 110.1° | 109.5° |
| C12 | C13 | C14 | 109.6° | 109.6° |
| C13 | C12 | H121 | 109.8° | 109.5° |
| C13 | C12 | H122 | 110.0° | 109.5° |
| C12 | C13 | H131 | 109.4° | 109.5° |
| C12 | C13 | H132 | 109.4° | 109.5° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| C14 | C13 | H131 | 109.4° | 109.4° |
| C14 | C13 | H132 | 109.4° | 109.5° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C15 | C14 | H14 | 119.9° | 119.9° |
| C14 | C15 | H15 | 119.8° | 119.9° |
| C15 | C16 | C17 | 110.0° | 109.6° |
| C16 | C15 | H15 | 119.9° | 120.1° |
| C15 | C16 | H161 | 109.3° | 109.5° |
| C15 | C16 | H162 | 109.2° | 109.4° |
| C16 | C17 | N1 | 108.5° | 108.4° |
| C17 | C16 | H161 | 109.3° | 109.5° |
| C17 | C16 | H162 | 109.2° | 109.4° |
| C16 | C17 | H171 | 109.8° | 109.7° |
| C16 | C17 | H172 | 110.0° | 109.6° |
| C17 | N1 | H1 | 120.7° | 123.1° |
| N1 | C17 | H171 | 109.8° | 109.8° |
| N1 | C17 | H172 | 110.0° | 109.5° |
| H81C | C8 | H82C | 115.3° | 109.5° |
| H101 | C10 | H102 | 108.5° | 109.4° |
| H111 | C11 | H112 | 109.3° | 109.4° |
| H121 | C12 | H122 | 108.6° | 109.5° |
| H131 | C13 | H132 | 109.6° | 109.4° |
| H161 | C16 | H162 | 109.9° | 109.4° |
| H171 | C17 | H172 | 108.7° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O2 | N1 | 178.1° | 179.7° |
| C1 | C2 | C3 | C7 | 179.2° | 179.8° |
| C1 | C2 | C3 | C4 | 179.2° | 179.7° |
| C1 | C2 | C3 | O3 | 0.1° | 0.3° |
| C1 | C2 | C7 | C6 | 179.3° | 179.6° |
| C1 | C2 | C7 | C8 | 0.9° | 0.5° |
| C2 | C1 | N1 | C17 | 176.1° | 177.3° |
| C2 | C1 | N1 | H1 | 3.9° | 2.5° |
| O2 | C1 | C2 | C3 | 72.4° | 177.4° |
| O2 | C1 | C2 | C7 | 106.8° | 2.8° |
| O2 | C1 | N1 | C17 | 2.0° | 3.0° |
| O2 | C1 | N1 | H1 | 178.1° | 177.2° |
| N1 | C1 | C2 | C3 | 105.8° | 2.9° |
| N1 | C1 | C2 | C7 | 75.1° | 176.9° |
| C1 | N1 | C17 | C16 | 175.9° | 18.1° |
| C1 | N1 | C17 | H1 | 180.0° | 179.7° |
| C1 | N1 | C17 | H171 | 64.1° | 101.7° |
| C1 | N1 | C17 | H172 | 55.5° | 137.7° |
| C2 | C3 | C4 | O3 | 179.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C3 | C2 | C7 | C6 | 0.2° | 0.6° |
| C3 | C2 | C7 | C8 | 180.0° | 179.4° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| C2 | C3 | O3 | H3 | 158.4° | 90.0° |
| C7 | C2 | C3 | C4 | 0.0° | 0.4° |
| C7 | C2 | C3 | O3 | 179.2° | 179.6° |
| C2 | C7 | C6 | C5 | 0.1° | 0.4° |
| C2 | C7 | C6 | C8 | 179.8° | 179.9° |
| C2 | C7 | C6 | CL1 | 179.2° | 179.7° |
| C2 | C7 | C8 | C9 | 112.2° | 87.9° |
| C2 | C7 | C8 | H81C | 127.8° | 152.1° |
| C2 | C7 | C8 | H82C | 4.4° | 32.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | O4 | 179.7° | 179.8° |
| C4 | C3 | O3 | H3 | 20.8° | 90.0° |
| O3 | C3 | C4 | C5 | 179.5° | 179.9° |
| O3 | C3 | C4 | H4 | 0.5° | 0.1° |
| C4 | C5 | C6 | O4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | CL1 | 179.0° | 179.9° |
| C4 | C5 | O4 | HA | 98.8° | 90.0° |
| C5 | C6 | C7 | CL1 | 179.1° | 179.9° |
| C5 | C6 | C7 | C8 | 179.9° | 179.5° |
| C6 | C5 | C4 | H4 | 179.7° | 179.9° |
| C6 | C5 | O4 | HA | 81.3° | 90.0° |
| O4 | C5 | C6 | C7 | 179.8° | 180.0° |
| O4 | C5 | C6 | CL1 | 1.0° | 0.1° |
| O4 | C5 | C4 | H4 | 0.4° | 0.2° |
| C6 | C7 | C8 | C9 | 67.6° | 92.2° |
| C6 | C7 | C8 | H81C | 52.4° | 27.8° |
| C6 | C7 | C8 | H82C | 175.8° | 147.8° |
| CL1 | C6 | C7 | C8 | 1.0° | 0.4° |
| C7 | C8 | C9 | H81C | 120.0° | 120.0° |
| C7 | C8 | C9 | H82C | 116.7° | 120.0° |
| C7 | C8 | C9 | C10 | 170.2° | 170.5° |
| C7 | C8 | C9 | O5 | 11.0° | 9.4° |
| C7 | C8 | H81C | H82C | 117.0° | 120.0° |
| C8 | C9 | C10 | O5 | 178.8° | 179.9° |
| C8 | C9 | C10 | C11 | 99.6° | 128.5° |
| C9 | C8 | H81C | H82C | 117.0° | 119.9° |
| C8 | C9 | C10 | H101 | 140.4° | 111.6° |
| C8 | C9 | C10 | H102 | 20.9° | 8.4° |
| C9 | C10 | C11 | H101 | 120.0° | 120.0° |
| C9 | C10 | C11 | H102 | 120.5° | 120.1° |
| C9 | C10 | C11 | C12 | 75.0° | 137.6° |
| C10 | C9 | C8 | H81C | 50.2° | 69.5° |
| C10 | C9 | C8 | H82C | 73.2° | 50.5° |
| C9 | C10 | H101 | H102 | 120.5° | 120.0° |
| C9 | C10 | C11 | H111 | 165.0° | 17.6° |
| C9 | C10 | C11 | H112 | 45.1° | 102.4° |
| O5 | C9 | C10 | C11 | 79.2° | 51.4° |
| O5 | C9 | C8 | H81C | 131.0° | 110.6° |
| O5 | C9 | C8 | H82C | 105.6° | 129.5° |
| O5 | C9 | C10 | H101 | 40.8° | 68.5° |
| O5 | C9 | C10 | H102 | 160.3° | 171.5° |
| C10 | C11 | C12 | H111 | 120.0° | 120.1° |
| C10 | C11 | C12 | H112 | 120.1° | 120.0° |
| C10 | C11 | C12 | C13 | 148.9° | 132.0° |
| C11 | C10 | H101 | H102 | 120.5° | 120.0° |
| C10 | C11 | H111 | H112 | 120.1° | 120.0° |
| C10 | C11 | C12 | H121 | 28.9° | 108.0° |
| C10 | C11 | C12 | H122 | 90.6° | 11.9° |
| C11 | C12 | C13 | H121 | 120.0° | 120.0° |
| C11 | C12 | C13 | H122 | 120.4° | 120.0° |
| C11 | C12 | C13 | C14 | 65.1° | 84.0° |
| C12 | C11 | C10 | H101 | 45.1° | 102.4° |
| C12 | C11 | C10 | H102 | 164.6° | 17.6° |
| C12 | C11 | H111 | H112 | 120.1° | 119.9° |
| C11 | C12 | H121 | H122 | 120.4° | 120.0° |
| C11 | C12 | C13 | H131 | 174.9° | 35.9° |
| C11 | C12 | C13 | H132 | 54.9° | 155.9° |
| C12 | C13 | C14 | H131 | 120.0° | 120.0° |
| C12 | C13 | C14 | H132 | 119.9° | 120.1° |
| C12 | C13 | C14 | C15 | 120.2° | 100.7° |
| C13 | C12 | C11 | H111 | 91.1° | 11.9° |
| C13 | C12 | C11 | H112 | 28.8° | 108.0° |
| C13 | C12 | H121 | H122 | 120.4° | 120.0° |
| C12 | C13 | H131 | H132 | 119.9° | 120.0° |
| C12 | C13 | C14 | H14 | 59.8° | 79.3° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 160.7° | 179.9° |
| C14 | C13 | C12 | H121 | 54.9° | 156.0° |
| C14 | C13 | C12 | H122 | 174.5° | 36.0° |
| C14 | C13 | H131 | H132 | 120.0° | 119.9° |
| C13 | C14 | C15 | H15 | 19.3° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 97.2° | 163.6° |
| C15 | C14 | C13 | H131 | 119.8° | 19.3° |
| C15 | C14 | C13 | H132 | 0.2° | 139.2° |
| C14 | C15 | C16 | H161 | 22.8° | 43.5° |
| C14 | C15 | C16 | H162 | 143.0° | 76.4° |
| C15 | C16 | C17 | H161 | 120.0° | 120.1° |
| C15 | C16 | C17 | H162 | 119.8° | 120.0° |
| C15 | C16 | C17 | N1 | 64.4° | 91.4° |
| C16 | C15 | C14 | H14 | 19.3° | 0.2° |
| C15 | C16 | H161 | H162 | 119.8° | 119.9° |
| C15 | C16 | C17 | H171 | 175.6° | 28.6° |
| C15 | C16 | C17 | H172 | 56.0° | 149.2° |
| C16 | C17 | N1 | H171 | 120.0° | 119.8° |
| C16 | C17 | N1 | H172 | 120.4° | 119.6° |
| C16 | C17 | N1 | H1 | 4.1° | 162.1° |
| C17 | C16 | C15 | H15 | 82.8° | 16.4° |
| C17 | C16 | H161 | H162 | 119.8° | 119.9° |
| C16 | C17 | H171 | H172 | 120.4° | 120.5° |
| N1 | C17 | C16 | H161 | 55.5° | 148.5° |
| N1 | C17 | C16 | H162 | 175.8° | 28.6° |
| N1 | C17 | H171 | H172 | 120.4° | 120.4° |
| H1 | N1 | C17 | H171 | 115.9° | 78.0° |
| H1 | N1 | C17 | H172 | 124.5° | 42.6° |
| H101 | C10 | C11 | H111 | 75.0° | 137.6° |
| H101 | C10 | C11 | H112 | 165.1° | 17.6° |
| H102 | C10 | C11 | H111 | 44.5° | 102.5° |
| H102 | C10 | C11 | H112 | 75.4° | 137.6° |
| H111 | C11 | C12 | H121 | 148.9° | 131.9° |
| H111 | C11 | C12 | H122 | 29.3° | 108.1° |
| H112 | C11 | C12 | H121 | 91.2° | 12.0° |
| H112 | C11 | C12 | H122 | 149.2° | 132.0° |
| H121 | C12 | C13 | H131 | 65.1° | 84.1° |
| H121 | C12 | C13 | H132 | 174.9° | 35.9° |
| H122 | C12 | C13 | H131 | 54.5° | 155.9° |
| H122 | C12 | C13 | H132 | 65.5° | 84.1° |
| H131 | C13 | C14 | H14 | 60.2° | 160.7° |
| H132 | C13 | C14 | H14 | 179.8° | 40.8° |
| H14 | C14 | C15 | H15 | 160.7° | 179.8° |
| H15 | C15 | C16 | H161 | 157.2° | 136.5° |
| H15 | C15 | C16 | H162 | 37.0° | 103.6° |
| H161 | C16 | C17 | H171 | 64.5° | 91.5° |
| H161 | C16 | C17 | H172 | 176.0° | 29.1° |
| H162 | C16 | C17 | H171 | 55.8° | 148.5° |
| H162 | C16 | C17 | H172 | 63.8° | 90.9° |
