XIH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.39Å | 1.35Å | Aromatic |
| C5 | C3 | sing | 1.41Å | 1.51Å | Aromatic |
| C5 | N16 | sing | 1.39Å | 1.48Å | Aromatic |
| C6 | N7 | sing | 1.33Å | 1.47Å | Aromatic |
| C6 | N26 | sing | 1.39Å | 1.48Å | Aromatic |
| C8 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.38Å | 1.46Å | |
| C8 | N16 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | N9 | sing | 1.47Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | C15 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C13 | N14 | sing | 1.47Å | 1.47Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | N9 | sing | 1.47Å | 1.46Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | N16 | sing | 1.46Å | 1.45Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.43Å | 1.43Å | |
| C24 | N25 | trip | 1.14Å | 1.14Å | |
| C28 | N | sing | 1.34Å | 1.39Å | Aromatic |
| C28 | N26 | sing | 1.35Å | 1.41Å | Aromatic |
| C28 | O29 | doub | 1.22Å | 1.26Å | |
| C | N | sing | 1.47Å | 1.50Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N | C3 | sing | 1.35Å | 1.38Å | Aromatic |
| C3 | O | doub | 1.22Å | 1.26Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| 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 | |
| N14 | H141 | sing | 1.01Å | 1.00Å | |
| N14 | H142 | sing | 1.01Å | 1.00Å | |
| C18 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | C23 | sing | 1.40Å | 1.46Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N26 | C27 | sing | 1.46Å | 1.48Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C3 | 119.0° | 119.2° |
| C6 | C5 | N16 | 106.3° | 106.3° |
| C5 | C6 | N7 | 109.3° | 107.6° |
| C5 | C6 | N26 | 119.4° | 118.8° |
| C3 | C5 | N16 | 134.7° | 134.4° |
| C5 | C3 | N | 118.5° | 119.3° |
| C5 | C3 | O | 118.2° | 120.4° |
| C5 | N16 | C8 | 106.4° | 106.7° |
| C5 | N16 | C17 | 121.6° | 126.6° |
| N7 | C6 | N26 | 131.3° | 133.7° |
| C6 | N7 | C8 | 106.5° | 110.0° |
| C6 | N26 | C28 | 122.1° | 120.0° |
| C6 | N26 | C27 | 117.8° | 119.9° |
| N7 | C8 | N9 | 123.2° | 125.3° |
| N7 | C8 | N16 | 111.4° | 109.4° |
| N9 | C8 | N16 | 125.3° | 125.3° |
| C8 | N9 | C10 | 121.5° | 106.7° |
| C8 | N9 | C15 | 122.2° | 106.7° |
| C8 | N16 | C17 | 132.1° | 126.7° |
| N9 | C10 | C11 | 110.5° | 109.8° |
| N9 | C10 | H101 | 109.1° | 109.4° |
| N9 | C10 | H102 | 108.9° | 109.4° |
| C10 | N9 | C15 | 116.2° | 107.3° |
| C11 | C10 | H101 | 109.1° | 109.4° |
| C11 | C10 | H102 | 108.9° | 109.4° |
| C10 | C11 | C12 | 112.2° | 109.2° |
| C10 | C11 | H111 | 108.6° | 109.5° |
| C10 | C11 | H112 | 107.9° | 109.5° |
| H101 | C10 | H102 | 110.3° | 109.4° |
| C15 | C13 | C12 | 108.5° | 109.2° |
| C15 | C13 | N14 | 110.6° | 109.5° |
| C15 | C13 | H13 | 110.8° | 109.6° |
| C13 | C15 | N9 | 112.1° | 109.8° |
| C13 | C15 | H151 | 108.6° | 109.5° |
| C13 | C15 | H152 | 108.0° | 109.4° |
| C12 | C13 | N14 | 113.5° | 109.5° |
| C12 | C13 | H13 | 107.8° | 109.5° |
| C13 | C12 | C11 | 111.4° | 108.9° |
| C13 | C12 | H121 | 108.8° | 109.5° |
| C13 | C12 | H122 | 108.4° | 109.5° |
| N14 | C13 | H13 | 105.5° | 109.5° |
| C13 | N14 | H141 | 109.5° | 106.7° |
| C13 | N14 | H142 | 109.5° | 106.8° |
| N9 | C15 | H151 | 108.6° | 109.4° |
| N9 | C15 | H152 | 108.0° | 109.4° |
| H151 | C15 | H152 | 111.6° | 109.4° |
| N16 | C17 | C18 | 118.0° | 109.5° |
| N16 | C17 | H171 | 106.7° | 109.5° |
| N16 | C17 | H172 | 104.8° | 109.5° |
| C18 | C17 | H171 | 106.7° | 109.5° |
| C18 | C17 | H172 | 104.7° | 109.4° |
| C17 | C18 | C19 | 111.7° | 120.1° |
| C17 | C18 | C23 | 131.4° | 120.1° |
| H171 | C17 | H172 | 116.4° | 109.5° |
| C21 | C20 | C19 | 118.7° | 120.3° |
| C21 | C20 | H20 | 120.6° | 119.8° |
| C20 | C21 | C22 | 121.4° | 120.1° |
| C20 | C21 | H21 | 119.3° | 119.9° |
| C19 | C20 | H20 | 120.7° | 119.8° |
| C20 | C19 | C18 | 122.6° | 120.1° |
| C20 | C19 | H19 | 118.7° | 119.9° |
| C22 | C21 | H21 | 119.3° | 119.9° |
| C21 | C22 | C23 | 120.1° | 119.9° |
| C21 | C22 | H22 | 119.9° | 120.0° |
| C23 | C22 | H22 | 120.0° | 120.1° |
| C22 | C23 | C24 | 113.5° | 120.2° |
| C22 | C23 | C18 | 120.3° | 119.7° |
| C23 | C24 | N25 | 175.2° | 179.9° |
| C24 | C23 | C18 | 126.1° | 120.2° |
| N | C28 | N26 | 116.4° | 121.7° |
| N | C28 | O29 | 123.4° | 119.2° |
| C28 | N | C | 118.8° | 119.5° |
| C28 | N | C3 | 124.7° | 121.0° |
| N26 | C28 | O29 | 120.2° | 119.2° |
| C28 | N26 | C27 | 120.2° | 120.0° |
| N | C | H1 | 109.5° | 109.4° |
| N | C | H2 | 109.5° | 109.4° |
| N | C | H3 | 109.5° | 109.5° |
| C | N | C3 | 116.5° | 119.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.6° |
| N | C3 | O | 123.3° | 120.3° |
| C12 | C11 | H111 | 108.5° | 109.5° |
| C12 | C11 | H112 | 107.9° | 109.6° |
| C11 | C12 | H121 | 108.8° | 109.6° |
| C11 | C12 | H122 | 108.4° | 109.6° |
| H111 | C11 | H112 | 111.6° | 109.6° |
| H121 | C12 | H122 | 111.0° | 109.7° |
| H141 | N14 | H142 | 109.5° | 106.7° |
| C19 | C18 | C23 | 116.9° | 119.9° |
| C18 | C19 | H19 | 118.7° | 120.0° |
| N26 | C27 | H271 | 109.5° | 109.4° |
| N26 | C27 | H272 | 109.5° | 109.5° |
| N26 | C27 | H273 | 109.4° | 109.5° |
| H271 | C27 | H272 | 109.4° | 109.4° |
| H271 | C27 | H273 | 109.5° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C3 | N16 | 179.5° | 179.6° |
| C5 | C6 | N7 | N26 | 179.7° | 179.9° |
| C5 | C6 | N7 | C8 | 0.7° | 0.1° |
| C6 | C5 | N16 | C8 | 0.1° | 0.0° |
| C6 | C5 | N16 | C17 | 179.7° | 179.9° |
| C5 | C6 | N26 | C28 | 0.2° | 0.0° |
| C6 | C5 | C3 | N | 0.3° | 0.6° |
| C6 | C5 | C3 | O | 179.8° | 179.6° |
| C5 | C6 | N26 | C27 | 179.9° | 180.0° |
| C3 | C5 | C6 | N7 | 180.0° | 179.7° |
| C3 | C5 | C6 | N26 | 0.2° | 0.3° |
| C3 | C5 | N16 | C8 | 179.5° | 179.6° |
| C3 | C5 | N16 | C17 | 0.1° | 0.3° |
| C5 | C3 | N | C28 | 0.2° | 0.6° |
| C5 | C3 | N | C | 179.7° | 179.8° |
| C5 | C3 | N | O | 179.5° | 179.8° |
| N16 | C5 | C6 | N7 | 0.4° | 0.0° |
| N16 | C5 | C6 | N26 | 179.9° | 180.0° |
| C5 | N16 | C8 | N7 | 0.5° | 0.0° |
| C5 | N16 | C8 | N9 | 178.7° | 180.0° |
| C5 | N16 | C8 | C17 | 179.6° | 179.9° |
| C5 | N16 | C17 | C18 | 88.6° | 95.6° |
| C5 | N16 | C17 | H171 | 31.4° | 24.4° |
| C5 | N16 | C17 | H172 | 155.4° | 144.4° |
| N16 | C5 | C3 | N | 179.8° | 179.8° |
| N16 | C5 | C3 | O | 0.6° | 0.0° |
| C6 | N7 | C8 | N9 | 178.5° | 180.0° |
| C6 | N7 | C8 | N16 | 0.7° | 0.1° |
| N7 | C6 | N26 | C28 | 179.8° | 179.9° |
| N7 | C6 | N26 | C27 | 0.3° | 0.0° |
| N26 | C6 | N7 | C8 | 179.6° | 180.0° |
| C6 | N26 | C28 | N | 0.1° | 0.0° |
| C6 | N26 | C28 | C27 | 179.9° | 180.0° |
| C6 | N26 | C28 | O29 | 179.5° | 179.9° |
| C6 | N26 | C27 | H271 | 67.1° | 180.0° |
| C6 | N26 | C27 | H272 | 172.9° | 60.0° |
| C6 | N26 | C27 | H273 | 52.9° | 60.0° |
| N7 | C8 | N9 | N16 | 179.2° | 180.0° |
| N7 | C8 | N9 | C10 | 31.8° | 101.9° |
| N7 | C8 | N9 | C15 | 144.5° | 12.6° |
| N7 | C8 | N16 | C17 | 179.9° | 180.0° |
| C8 | N9 | C10 | C15 | 176.6° | 114.1° |
| C8 | N9 | C10 | C11 | 126.5° | 179.7° |
| C8 | N9 | C10 | H101 | 6.5° | 60.2° |
| C8 | N9 | C10 | H102 | 114.0° | 59.6° |
| C8 | N9 | C15 | C13 | 119.1° | 179.7° |
| C8 | N9 | C15 | H151 | 0.9° | 59.6° |
| C8 | N9 | C15 | H152 | 122.1° | 60.2° |
| N9 | C8 | N16 | C17 | 0.9° | 0.1° |
| N16 | C8 | N9 | C10 | 147.3° | 78.0° |
| N16 | C8 | N9 | C15 | 36.3° | 167.5° |
| C8 | N16 | C17 | C18 | 91.9° | 84.3° |
| C8 | N16 | C17 | H171 | 148.2° | 155.7° |
| C8 | N16 | C17 | H172 | 24.1° | 35.7° |
| N9 | C10 | C11 | H101 | 120.0° | 120.1° |
| N9 | C10 | C11 | H102 | 119.6° | 120.1° |
| N9 | C10 | H101 | H102 | 119.6° | 119.9° |
| C10 | N9 | C15 | C13 | 57.5° | 65.7° |
| C10 | N9 | C15 | H151 | 177.4° | 54.4° |
| C10 | N9 | C15 | H152 | 61.4° | 174.3° |
| N9 | C10 | C11 | C12 | 46.8° | 61.4° |
| N9 | C10 | C11 | H111 | 166.8° | 58.5° |
| N9 | C10 | C11 | H112 | 72.0° | 178.7° |
| C11 | C10 | H101 | H102 | 119.6° | 119.8° |
| C10 | C11 | C12 | C13 | 51.9° | 55.6° |
| C11 | C10 | N9 | C15 | 50.1° | 65.6° |
| C10 | C11 | C12 | H111 | 120.0° | 119.9° |
| C10 | C11 | C12 | H112 | 118.8° | 119.9° |
| C10 | C11 | H111 | H112 | 118.9° | 120.1° |
| C10 | C11 | C12 | H121 | 68.1° | 175.4° |
| C10 | C11 | C12 | H122 | 171.1° | 64.2° |
| H101 | C10 | N9 | C15 | 170.1° | 174.3° |
| H101 | C10 | C11 | C12 | 166.8° | 178.5° |
| H101 | C10 | C11 | H111 | 73.2° | 61.6° |
| H101 | C10 | C11 | H112 | 47.9° | 58.6° |
| H102 | C10 | N9 | C15 | 69.5° | 54.4° |
| H102 | C10 | C11 | C12 | 72.8° | 58.7° |
| H102 | C10 | C11 | H111 | 47.2° | 178.6° |
| H102 | C10 | C11 | H112 | 168.4° | 61.3° |
| C15 | C13 | C12 | N14 | 123.4° | 119.9° |
| C15 | C13 | C12 | H13 | 120.1° | 120.0° |
| C15 | C13 | N14 | H13 | 119.9° | 120.2° |
| C13 | C15 | N9 | H151 | 120.0° | 120.1° |
| C13 | C15 | N9 | H152 | 118.9° | 120.0° |
| C13 | C15 | H151 | H152 | 118.9° | 119.9° |
| C15 | C13 | C12 | C11 | 56.3° | 55.6° |
| C15 | C13 | C12 | H121 | 63.7° | 175.4° |
| C15 | C13 | C12 | H122 | 175.5° | 64.2° |
| C15 | C13 | N14 | H141 | 7.8° | 179.7° |
| C15 | C13 | N14 | H142 | 112.3° | 65.9° |
| C12 | C13 | N14 | H13 | 117.9° | 120.1° |
| C12 | C13 | C15 | N9 | 58.1° | 61.4° |
| C12 | C13 | C15 | H151 | 178.1° | 58.6° |
| C12 | C13 | C15 | H152 | 60.8° | 178.5° |
| C13 | C12 | C11 | H121 | 120.0° | 119.8° |
| C13 | C12 | C11 | H122 | 119.2° | 119.8° |
| C13 | C12 | C11 | H111 | 172.0° | 64.3° |
| C13 | C12 | C11 | H112 | 66.9° | 175.5° |
| C13 | C12 | H121 | H122 | 119.2° | 120.3° |
| C12 | C13 | N14 | H141 | 114.4° | 60.1° |
| C12 | C13 | N14 | H142 | 125.5° | 53.8° |
| N14 | C13 | C15 | N9 | 176.8° | 178.7° |
| N14 | C13 | C15 | H151 | 56.8° | 61.2° |
| N14 | C13 | C15 | H152 | 64.3° | 58.7° |
| N14 | C13 | C12 | C11 | 179.7° | 175.5° |
| N14 | C13 | C12 | H121 | 59.7° | 64.7° |
| N14 | C13 | C12 | H122 | 61.1° | 55.7° |
| C13 | N14 | H141 | H142 | 120.0° | 113.9° |
| H13 | C13 | C15 | N9 | 60.1° | 58.5° |
| H13 | C13 | C15 | H151 | 59.9° | 178.6° |
| H13 | C13 | C15 | H152 | 179.0° | 61.5° |
| H13 | C13 | C12 | C11 | 63.8° | 64.3° |
| H13 | C13 | C12 | H121 | 176.2° | 55.4° |
| H13 | C13 | C12 | H122 | 55.4° | 175.8° |
| H13 | C13 | N14 | H141 | 127.7° | 60.1° |
| H13 | C13 | N14 | H142 | 7.7° | 173.9° |
| N9 | C15 | H151 | H152 | 119.0° | 119.8° |
| N16 | C17 | C18 | H171 | 120.0° | 120.0° |
| N16 | C17 | C18 | H172 | 116.0° | 120.0° |
| N16 | C17 | H171 | H172 | 116.5° | 120.0° |
| N16 | C17 | C18 | C19 | 167.6° | 68.3° |
| N16 | C17 | C18 | C23 | 12.4° | 111.4° |
| C18 | C17 | H171 | H172 | 116.5° | 120.0° |
| C17 | C18 | C19 | C20 | 179.9° | 180.0° |
| C17 | C18 | C23 | C22 | 179.6° | 179.7° |
| C17 | C18 | C23 | C24 | 0.6° | 0.3° |
| C17 | C18 | C19 | C23 | 180.0° | 179.7° |
| C17 | C18 | C19 | H19 | 0.2° | 0.0° |
| H171 | C17 | C18 | C19 | 47.6° | 171.6° |
| H171 | C17 | C18 | C23 | 132.4° | 8.6° |
| H172 | C17 | C18 | C19 | 76.4° | 51.7° |
| H172 | C17 | C18 | C23 | 103.6° | 128.6° |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.2° |
| C20 | C21 | C22 | H22 | 179.9° | 179.9° |
| C21 | C20 | C19 | C18 | 0.2° | 0.0° |
| C21 | C20 | C19 | H19 | 179.8° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C19 | C20 | C21 | H21 | 179.7° | 179.9° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 0.1° | 0.3° |
| H20 | C20 | C21 | C22 | 179.7° | 179.9° |
| H20 | C20 | C21 | H21 | 0.3° | 0.0° |
| H20 | C20 | C19 | C18 | 179.8° | 180.0° |
| H20 | C20 | C19 | H19 | 0.2° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 179.5° | 179.9° |
| C21 | C22 | C23 | C18 | 0.2° | 0.5° |
| H21 | C21 | C22 | C23 | 179.9° | 179.7° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| C22 | C23 | C24 | C18 | 179.7° | 179.5° |
| C22 | C23 | C24 | N25 | 104.2° | 142.1° |
| C22 | C23 | C18 | C19 | 0.3° | 0.5° |
| H22 | C22 | C23 | C24 | 0.5° | 0.2° |
| H22 | C22 | C23 | C18 | 179.7° | 179.7° |
| C24 | C23 | C18 | C19 | 179.4° | 180.0° |
| N25 | C24 | C23 | C18 | 75.5° | 38.4° |
| N | C28 | N26 | O29 | 179.4° | 180.0° |
| C28 | N | C | C3 | 180.0° | 179.6° |
| C28 | N | C | H1 | 175.6° | 0.0° |
| C28 | N | C | H2 | 64.4° | 120.0° |
| C28 | N | C | H3 | 55.6° | 119.9° |
| C28 | N | C3 | O | 179.8° | 179.6° |
| N | C28 | N26 | C27 | 180.0° | 180.0° |
| N26 | C28 | N | C | 179.8° | 179.9° |
| N26 | C28 | N | C3 | 0.1° | 0.3° |
| C28 | N26 | C27 | H271 | 113.0° | 0.0° |
| C28 | N26 | C27 | H272 | 7.0° | 120.0° |
| C28 | N26 | C27 | H273 | 127.0° | 120.0° |
| O29 | C28 | N | C | 0.5° | 0.0° |
| O29 | C28 | N | C3 | 179.5° | 179.6° |
| O29 | C28 | N26 | C27 | 0.6° | 0.1° |
| N | C | H1 | H2 | 120.0° | 119.9° |
| N | C | H1 | H3 | 120.0° | 120.0° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| C | N | C3 | O | 0.2° | 0.0° |
| H1 | C | H2 | H3 | 120.0° | 120.1° |
| H1 | C | N | C3 | 4.4° | 179.7° |
| H2 | C | N | C3 | 115.6° | 60.4° |
| H3 | C | N | C3 | 124.3° | 59.7° |
| C12 | C11 | H111 | H112 | 118.8° | 120.2° |
| C11 | C12 | H121 | H122 | 119.2° | 120.3° |
| H111 | C11 | C12 | H121 | 51.9° | 55.5° |
| H111 | C11 | C12 | H122 | 68.8° | 175.9° |
| H112 | C11 | C12 | H121 | 173.1° | 64.7° |
| H112 | C11 | C12 | H122 | 52.3° | 55.7° |
| C23 | C18 | C19 | H19 | 179.9° | 179.7° |
| N26 | C27 | H271 | H272 | 120.0° | 119.9° |
| N26 | C27 | H271 | H273 | 120.0° | 120.0° |
| N26 | C27 | H272 | H273 | 120.0° | 120.1° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
