HBC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C1 | C14 | sing | 1.47Å | 1.54Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.56Å | 1.58Å | |
| C7 | C11 | sing | 1.57Å | 1.55Å | |
| C7 | C13 | sing | 1.56Å | 1.62Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.54Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.56Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.59Å | 1.53Å | |
| C10 | C12 | sing | 1.56Å | 1.57Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.55Å | 1.62Å | |
| C12 | C16 | sing | 1.51Å | 1.59Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| C13 | N1 | sing | 1.47Å | 1.51Å | |
| C13 | C14 | sing | 1.51Å | 1.62Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| N1 | HN12 | sing | 1.01Å | 1.02Å | |
| C14 | O1 | doub | 1.21Å | 1.25Å | |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.38Å | 1.44Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.7° | 119.7° |
| C2 | C1 | C14 | 118.9° | 120.1° |
| C1 | C2 | C3 | 120.9° | 119.8° |
| C1 | C2 | H21 | 120.4° | 120.1° |
| C6 | C1 | C14 | 123.4° | 120.2° |
| C1 | C6 | C5 | 121.3° | 119.8° |
| C1 | C6 | H61 | 120.2° | 120.1° |
| C1 | C14 | C13 | 124.4° | 120.0° |
| C1 | C14 | O1 | 117.4° | 120.0° |
| C3 | C2 | H21 | 118.6° | 120.1° |
| C2 | C3 | C4 | 119.9° | 120.2° |
| C2 | C3 | H31 | 120.0° | 119.9° |
| C4 | C3 | H31 | 120.1° | 119.9° |
| C3 | C4 | C5 | 120.5° | 120.3° |
| C3 | C4 | H41 | 119.8° | 119.8° |
| C5 | C4 | H41 | 119.7° | 119.9° |
| C4 | C5 | C6 | 119.7° | 120.2° |
| C4 | C5 | H51 | 120.3° | 119.9° |
| C6 | C5 | H51 | 120.0° | 119.9° |
| C5 | C6 | H61 | 118.5° | 120.1° |
| C8 | C7 | C11 | 94.7° | 101.4° |
| C8 | C7 | C13 | 117.7° | 104.6° |
| C8 | C7 | H71 | 111.4° | 115.9° |
| C7 | C8 | C9 | 105.3° | 104.6° |
| C7 | C8 | H81 | 113.8° | 110.4° |
| C7 | C8 | H82 | 113.8° | 110.5° |
| C11 | C7 | C13 | 100.6° | 100.7° |
| C11 | C7 | H71 | 126.3° | 116.2° |
| C7 | C11 | C10 | 93.8° | 95.4° |
| C7 | C11 | H111 | 118.4° | 111.9° |
| C7 | C11 | H112 | 118.4° | 112.8° |
| C13 | C7 | H71 | 106.5° | 115.9° |
| C7 | C13 | C12 | 100.2° | 104.6° |
| C7 | C13 | N1 | 108.8° | 110.4° |
| C7 | C13 | C14 | 114.1° | 110.5° |
| C9 | C8 | H81 | 113.8° | 110.4° |
| C9 | C8 | H82 | 113.8° | 110.4° |
| C8 | C9 | C10 | 101.8° | 104.6° |
| C8 | C9 | H91 | 115.1° | 110.4° |
| C8 | C9 | H92 | 115.1° | 110.4° |
| H81 | C8 | H82 | 96.6° | 110.4° |
| C10 | C9 | H91 | 115.2° | 110.4° |
| C10 | C9 | H92 | 115.1° | 110.4° |
| C9 | C10 | C11 | 100.1° | 101.0° |
| C9 | C10 | C12 | 116.4° | 105.2° |
| C9 | C10 | H10 | 109.4° | 115.9° |
| H91 | C9 | H92 | 95.3° | 110.4° |
| C11 | C10 | C12 | 102.8° | 99.9° |
| C11 | C10 | H10 | 121.7° | 116.2° |
| C10 | C11 | H111 | 118.4° | 112.0° |
| C10 | C11 | H112 | 118.4° | 112.0° |
| C12 | C10 | H10 | 106.9° | 116.3° |
| C10 | C12 | C13 | 102.7° | 104.6° |
| C10 | C12 | C16 | 115.3° | 110.4° |
| C10 | C12 | H12 | 115.5° | 110.4° |
| H111 | C11 | H112 | 91.8° | 111.7° |
| C13 | C12 | C16 | 121.2° | 111.4° |
| C13 | C12 | H12 | 108.6° | 109.5° |
| C12 | C13 | N1 | 110.4° | 110.4° |
| C12 | C13 | C14 | 115.0° | 110.5° |
| C16 | C12 | H12 | 93.8° | 110.4° |
| C12 | C16 | C15 | 118.3° | 120.0° |
| C12 | C16 | C17 | 123.6° | 120.0° |
| N1 | C13 | C14 | 108.1° | 110.4° |
| C13 | N1 | HN11 | 112.4° | 106.7° |
| C13 | N1 | HN12 | 108.8° | 106.7° |
| C13 | C14 | O1 | 118.1° | 120.0° |
| HN11 | N1 | HN12 | 112.5° | 106.7° |
| C16 | C15 | C20 | 121.1° | 120.0° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C15 | C16 | C17 | 118.0° | 120.0° |
| C20 | C15 | H15 | 118.8° | 120.0° |
| C15 | C20 | C19 | 119.9° | 120.0° |
| C15 | C20 | H20 | 120.0° | 119.9° |
| C16 | C17 | C18 | 120.7° | 119.9° |
| C16 | C17 | H17 | 120.5° | 120.1° |
| C18 | C17 | H17 | 118.8° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.0° |
| C17 | C18 | H18 | 119.9° | 119.9° |
| C19 | C18 | H18 | 120.2° | 120.1° |
| C18 | C19 | C20 | 120.3° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C20 | C19 | H19 | 119.7° | 120.0° |
| C19 | C20 | H20 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C14 | 179.6° | 179.7° |
| C1 | C2 | C3 | H21 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | H31 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| C2 | C1 | C6 | H61 | 179.9° | 180.0° |
| C2 | C1 | C14 | C13 | 136.2° | 172.6° |
| C2 | C1 | C14 | O1 | 41.5° | 7.4° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H21 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.6° |
| C1 | C6 | C5 | H61 | 180.0° | 179.4° |
| C1 | C6 | C5 | H51 | 180.0° | 179.7° |
| C6 | C1 | C14 | C13 | 43.4° | 7.1° |
| C6 | C1 | C14 | O1 | 138.9° | 172.9° |
| C14 | C1 | C2 | C3 | 179.8° | 180.0° |
| C14 | C1 | C2 | H21 | 0.3° | 0.0° |
| C14 | C1 | C6 | C5 | 179.7° | 179.7° |
| C14 | C1 | C6 | H61 | 0.3° | 0.2° |
| C1 | C14 | C13 | C7 | 168.7° | 175.7° |
| C1 | C14 | C13 | C12 | 76.3° | 69.0° |
| C1 | C14 | C13 | N1 | 47.5° | 53.3° |
| C1 | C14 | C13 | O1 | 177.6° | 180.0° |
| C2 | C3 | C4 | H31 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H41 | 179.9° | 179.9° |
| H21 | C2 | C3 | C4 | 180.0° | 180.0° |
| H21 | C2 | C3 | H31 | 0.0° | 0.0° |
| C3 | C4 | C5 | H41 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H51 | 179.9° | 180.0° |
| H31 | C3 | C4 | C5 | 179.9° | 180.0° |
| H31 | C3 | C4 | H41 | 0.1° | 0.1° |
| C4 | C5 | C6 | H51 | 180.0° | 179.6° |
| C4 | C5 | C6 | H61 | 180.0° | 179.9° |
| H41 | C4 | C5 | C6 | 179.9° | 179.8° |
| H41 | C4 | C5 | H51 | 0.1° | 0.1° |
| H51 | C5 | C6 | H61 | 0.0° | 0.3° |
| C8 | C7 | C11 | C13 | 119.3° | 107.4° |
| C8 | C7 | C11 | H71 | 121.0° | 126.5° |
| C8 | C7 | C13 | H71 | 125.8° | 128.9° |
| C7 | C8 | C9 | H81 | 125.3° | 118.8° |
| C7 | C8 | C9 | H82 | 125.3° | 118.8° |
| C7 | C8 | H81 | H82 | 119.7° | 122.4° |
| C7 | C8 | C9 | C10 | 2.5° | 0.0° |
| C7 | C8 | C9 | H91 | 127.8° | 118.8° |
| C7 | C8 | C9 | H92 | 122.7° | 118.8° |
| C8 | C7 | C11 | C10 | 60.0° | 53.2° |
| C8 | C7 | C11 | H111 | 174.7° | 63.2° |
| C8 | C7 | C11 | H112 | 65.2° | 169.7° |
| C8 | C7 | C13 | C12 | 62.6° | 71.1° |
| C8 | C7 | C13 | N1 | 53.2° | 47.7° |
| C8 | C7 | C13 | C14 | 174.1° | 170.0° |
| C11 | C7 | C13 | H71 | 133.1° | 126.2° |
| C11 | C7 | C8 | C9 | 39.4° | 34.1° |
| C11 | C7 | C8 | H81 | 85.8° | 152.9° |
| C11 | C7 | C8 | H82 | 164.7° | 84.7° |
| C7 | C11 | C10 | C9 | 62.0° | 53.0° |
| C7 | C11 | C10 | H111 | 125.3° | 116.3° |
| C7 | C11 | C10 | H112 | 125.2° | 117.3° |
| C7 | C11 | C10 | C12 | 58.3° | 54.7° |
| C7 | C11 | C10 | H10 | 177.7° | 179.3° |
| C7 | C11 | H111 | H112 | 123.9° | 127.7° |
| C11 | C7 | C13 | C12 | 38.5° | 33.8° |
| C11 | C7 | C13 | N1 | 154.3° | 152.5° |
| C11 | C7 | C13 | C14 | 84.9° | 85.1° |
| C13 | C7 | C8 | C9 | 65.1° | 70.3° |
| C13 | C7 | C8 | H81 | 169.6° | 48.5° |
| C13 | C7 | C8 | H82 | 60.2° | 170.9° |
| C13 | C7 | C11 | C10 | 59.2° | 54.2° |
| C7 | C13 | C12 | C10 | 2.8° | 1.2° |
| C13 | C7 | C11 | H111 | 66.0° | 170.6° |
| C13 | C7 | C11 | H112 | 175.5° | 62.3° |
| C7 | C13 | C12 | N1 | 114.6° | 118.7° |
| C7 | C13 | C12 | C14 | 122.7° | 118.9° |
| C7 | C13 | C12 | C16 | 133.3° | 118.1° |
| C7 | C13 | C12 | H12 | 120.1° | 119.5° |
| C7 | C13 | N1 | C14 | 124.4° | 122.4° |
| C7 | C13 | N1 | HN11 | 54.7° | 173.5° |
| C7 | C13 | N1 | HN12 | 180.0° | 59.7° |
| C7 | C13 | C14 | O1 | 13.6° | 4.3° |
| H71 | C7 | C8 | C9 | 171.5° | 160.8° |
| H71 | C7 | C8 | H81 | 46.2° | 80.4° |
| H71 | C7 | C8 | H82 | 63.2° | 42.0° |
| H71 | C7 | C11 | C10 | 179.0° | 179.7° |
| H71 | C7 | C11 | H111 | 53.7° | 63.3° |
| H71 | C7 | C11 | H112 | 55.8° | 63.7° |
| H71 | C7 | C13 | C12 | 171.6° | 160.1° |
| H71 | C7 | C13 | N1 | 72.6° | 81.2° |
| H71 | C7 | C13 | C14 | 48.2° | 41.2° |
| C9 | C8 | H81 | H82 | 119.7° | 122.4° |
| C8 | C9 | C10 | H91 | 125.3° | 118.8° |
| C8 | C9 | C10 | H92 | 125.2° | 118.8° |
| C8 | C9 | H91 | H92 | 121.0° | 122.4° |
| C8 | C9 | C10 | C11 | 36.5° | 33.5° |
| C8 | C9 | C10 | C12 | 73.3° | 70.0° |
| C8 | C9 | C10 | H10 | 165.4° | 160.0° |
| H81 | C8 | C9 | C10 | 122.8° | 118.8° |
| H81 | C8 | C9 | H91 | 2.5° | 0.0° |
| H81 | C8 | C9 | H92 | 112.0° | 122.4° |
| H82 | C8 | C9 | C10 | 127.8° | 118.8° |
| H82 | C8 | C9 | H91 | 106.9° | 122.4° |
| H82 | C8 | C9 | H92 | 2.5° | 0.0° |
| C10 | C9 | H91 | H92 | 121.0° | 122.4° |
| C9 | C10 | C11 | C12 | 120.2° | 107.8° |
| C9 | C10 | C11 | H10 | 120.4° | 126.3° |
| C9 | C10 | C12 | H10 | 122.6° | 129.7° |
| C9 | C10 | C11 | H111 | 172.8° | 63.2° |
| C9 | C10 | C11 | H112 | 63.3° | 170.3° |
| C9 | C10 | C12 | C13 | 73.6° | 69.2° |
| C9 | C10 | C12 | C16 | 152.4° | 170.8° |
| C9 | C10 | C12 | H12 | 44.5° | 48.5° |
| H91 | C9 | C10 | C11 | 88.7° | 152.4° |
| H91 | C9 | C10 | C12 | 161.4° | 48.8° |
| H91 | C9 | C10 | H10 | 40.2° | 81.1° |
| H92 | C9 | C10 | C11 | 161.8° | 85.2° |
| H92 | C9 | C10 | C12 | 51.9° | 171.2° |
| H92 | C9 | C10 | H10 | 69.3° | 41.3° |
| C11 | C10 | C12 | H10 | 129.2° | 125.9° |
| C10 | C11 | H111 | H112 | 123.9° | 126.6° |
| C11 | C10 | C12 | C13 | 34.6° | 35.2° |
| C11 | C10 | C12 | C16 | 99.4° | 84.8° |
| C11 | C10 | C12 | H12 | 152.7° | 152.9° |
| C12 | C10 | C11 | H111 | 67.0° | 171.0° |
| C12 | C10 | C11 | H112 | 176.5° | 62.5° |
| C10 | C12 | C13 | C16 | 130.5° | 119.3° |
| C10 | C12 | C13 | H12 | 122.9° | 118.3° |
| C10 | C12 | C16 | H12 | 120.6° | 122.3° |
| C10 | C12 | C13 | N1 | 117.4° | 117.6° |
| C10 | C12 | C13 | C14 | 119.9° | 120.1° |
| C10 | C12 | C16 | C15 | 150.4° | 111.9° |
| C10 | C12 | C16 | C17 | 30.1° | 67.8° |
| H10 | C10 | C11 | H111 | 52.4° | 63.1° |
| H10 | C10 | C11 | H112 | 57.1° | 63.4° |
| H10 | C10 | C12 | C13 | 163.8° | 161.1° |
| H10 | C10 | C12 | C16 | 29.8° | 41.1° |
| H10 | C10 | C12 | H12 | 78.1° | 81.2° |
| C13 | C12 | C16 | H12 | 114.5° | 121.9° |
| C12 | C13 | N1 | C14 | 126.6° | 122.4° |
| C12 | C13 | N1 | HN11 | 54.3° | 71.4° |
| C12 | C13 | N1 | HN12 | 71.0° | 174.9° |
| C12 | C13 | C14 | O1 | 101.3° | 111.0° |
| C13 | C12 | C16 | C15 | 84.7° | 132.3° |
| C13 | C12 | C16 | C17 | 94.8° | 48.0° |
| C16 | C12 | C13 | N1 | 112.1° | 123.1° |
| C16 | C12 | C13 | C14 | 10.5° | 0.8° |
| C12 | C16 | C15 | C17 | 179.5° | 179.7° |
| C12 | C16 | C15 | C20 | 179.6° | 180.0° |
| C12 | C16 | C15 | H15 | 0.5° | 0.0° |
| C12 | C16 | C17 | C18 | 179.6° | 179.8° |
| C12 | C16 | C17 | H17 | 0.4° | 0.3° |
| H12 | C12 | C13 | N1 | 5.5° | 0.7° |
| H12 | C12 | C13 | C14 | 117.2° | 121.6° |
| H12 | C12 | C16 | C15 | 29.8° | 10.4° |
| H12 | C12 | C16 | C17 | 150.7° | 169.9° |
| C13 | N1 | HN11 | HN12 | 123.3° | 113.7° |
| N1 | C13 | C14 | O1 | 134.8° | 126.7° |
| C14 | C13 | N1 | HN11 | 179.1° | 51.1° |
| C14 | C13 | N1 | HN12 | 55.6° | 62.7° |
| C16 | C15 | C20 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.5° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.1° |
| C16 | C15 | C20 | H20 | 179.9° | 179.9° |
| C20 | C15 | C16 | C17 | 0.0° | 0.3° |
| C15 | C20 | C19 | C18 | 0.1° | 0.0° |
| C15 | C20 | C19 | H20 | 180.0° | 180.0° |
| C15 | C20 | C19 | H19 | 179.9° | 180.0° |
| H15 | C15 | C16 | C17 | 180.0° | 179.7° |
| H15 | C15 | C20 | C19 | 179.9° | 180.0° |
| H15 | C15 | C20 | H20 | 0.1° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.5° |
| C16 | C17 | C18 | C19 | 0.1° | 0.5° |
| C16 | C17 | C18 | H18 | 179.9° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.2° |
| C17 | C18 | C19 | H19 | 180.0° | 179.8° |
| H17 | C17 | C18 | C19 | 179.9° | 180.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.2° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| H18 | C18 | C19 | C20 | 180.0° | 179.9° |
| H18 | C18 | C19 | H19 | 0.0° | 0.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
