XLH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.49Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.49Å | Aromatic |
| C01 | N08 | sing | 1.40Å | 1.40Å | |
| C02 | C03 | sing | 1.38Å | 1.49Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.49Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.52Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.50Å | Aromatic |
| C05 | C07 | sing | 1.51Å | 1.53Å | |
| C07 | S09 | sing | 1.81Å | 1.89Å | |
| C07 | C28 | sing | 1.53Å | 1.54Å | |
| N08 | C11 | sing | 1.35Å | 1.42Å | |
| S09 | C10 | sing | 1.76Å | 1.81Å | |
| C10 | N23 | sing | 1.37Å | 1.31Å | Aromatic |
| C10 | N26 | doub | 1.31Å | 1.30Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.45Å | |
| C11 | O13 | doub | 1.22Å | 1.18Å | |
| C12 | C14 | doub | 1.39Å | 1.47Å | Aromatic |
| C12 | N18 | sing | 1.33Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.46Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.48Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.49Å | Aromatic |
| C17 | N18 | doub | 1.32Å | 1.43Å | Aromatic |
| C17 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | F20 | sing | 1.40Å | 1.34Å | |
| C19 | F21 | sing | 1.40Å | 1.32Å | |
| C19 | F22 | sing | 1.40Å | 1.32Å | |
| N23 | C24 | sing | 1.37Å | 1.34Å | Aromatic |
| N23 | C27 | sing | 1.47Å | 1.47Å | |
| C24 | N25 | doub | 1.30Å | 1.33Å | Aromatic |
| N25 | N26 | sing | 1.29Å | 1.34Å | Aromatic |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 122.0° | 119.8° |
| C02 | C01 | N08 | 114.0° | 120.1° |
| C01 | C02 | C03 | 118.1° | 120.0° |
| C01 | C02 | H021 | 120.9° | 120.1° |
| C06 | C01 | N08 | 123.9° | 120.1° |
| C01 | C06 | C05 | 119.8° | 120.0° |
| C01 | C06 | H061 | 120.1° | 120.0° |
| C01 | N08 | C11 | 122.2° | 120.0° |
| C01 | N08 | H081 | 118.9° | 120.0° |
| C02 | C03 | C04 | 121.5° | 120.1° |
| C03 | C02 | H021 | 120.9° | 120.0° |
| C02 | C03 | H031 | 119.2° | 120.0° |
| C03 | C04 | C05 | 119.8° | 120.1° |
| C04 | C03 | H031 | 119.2° | 120.0° |
| C03 | C04 | H041 | 120.1° | 119.9° |
| C04 | C05 | C06 | 118.7° | 120.0° |
| C04 | C05 | C07 | 114.1° | 120.0° |
| C05 | C04 | H041 | 120.1° | 119.9° |
| C06 | C05 | C07 | 126.8° | 120.0° |
| C05 | C06 | H061 | 120.1° | 120.0° |
| C05 | C07 | S09 | 105.4° | 109.5° |
| C05 | C07 | C28 | 105.9° | 109.5° |
| C05 | C07 | H071 | 111.2° | 109.5° |
| S09 | C07 | C28 | 116.1° | 109.5° |
| C07 | S09 | C10 | 105.6° | 100.0° |
| S09 | C07 | H071 | 107.0° | 109.5° |
| C28 | C07 | H071 | 111.1° | 109.4° |
| C07 | C28 | H283 | 109.5° | 109.5° |
| C07 | C28 | H282 | 109.5° | 109.4° |
| C07 | C28 | H281 | 109.5° | 109.5° |
| N08 | C11 | C12 | 111.0° | 120.0° |
| N08 | C11 | O13 | 127.9° | 120.0° |
| C11 | N08 | H081 | 118.9° | 120.0° |
| S09 | C10 | N23 | 130.6° | 126.5° |
| S09 | C10 | N26 | 119.4° | 126.5° |
| N23 | C10 | N26 | 109.9° | 107.0° |
| C10 | N23 | C24 | 108.0° | 105.7° |
| C10 | N23 | C27 | 127.3° | 127.2° |
| C10 | N26 | N25 | 106.7° | 109.8° |
| C12 | C11 | O13 | 121.1° | 120.0° |
| C11 | C12 | C14 | 120.9° | 119.7° |
| C11 | C12 | N18 | 115.9° | 119.7° |
| C14 | C12 | N18 | 123.1° | 120.6° |
| C12 | C14 | C15 | 119.2° | 119.1° |
| C12 | C14 | H141 | 120.4° | 120.5° |
| C12 | N18 | C17 | 117.1° | 121.6° |
| C14 | C15 | C16 | 119.4° | 118.5° |
| C15 | C14 | H141 | 120.4° | 120.5° |
| C14 | C15 | H151 | 120.3° | 120.7° |
| C15 | C16 | C17 | 117.5° | 119.3° |
| C16 | C15 | H151 | 120.3° | 120.7° |
| C15 | C16 | H161 | 121.2° | 120.3° |
| C16 | C17 | N18 | 123.6° | 120.9° |
| C16 | C17 | C19 | 121.4° | 119.5° |
| C17 | C16 | H161 | 121.2° | 120.4° |
| N18 | C17 | C19 | 114.9° | 119.5° |
| C17 | C19 | F20 | 108.3° | 109.5° |
| C17 | C19 | F21 | 109.9° | 109.5° |
| C17 | C19 | F22 | 103.7° | 109.5° |
| F20 | C19 | F21 | 112.1° | 109.5° |
| F20 | C19 | F22 | 112.5° | 109.5° |
| F21 | C19 | F22 | 110.0° | 109.4° |
| C24 | N23 | C27 | 124.7° | 127.1° |
| N23 | C24 | N25 | 106.4° | 107.3° |
| N23 | C24 | H241 | 126.8° | 126.4° |
| N23 | C27 | H271 | 109.5° | 109.5° |
| N23 | C27 | H272 | 109.5° | 109.5° |
| N23 | C27 | H273 | 109.5° | 109.4° |
| C24 | N25 | N26 | 108.9° | 110.1° |
| N25 | C24 | H241 | 126.8° | 126.3° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.5° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.4° |
| H283 | C28 | H282 | 109.5° | 109.5° |
| H283 | C28 | H281 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | N08 | 175.8° | 179.7° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 1.6° | 0.1° |
| C02 | C01 | C06 | C05 | 3.5° | 0.0° |
| C02 | C01 | N08 | C11 | 171.0° | 146.8° |
| C01 | C02 | C03 | H031 | 178.4° | 180.0° |
| C02 | C01 | C06 | H061 | 176.5° | 180.0° |
| C02 | C01 | N08 | H081 | 9.1° | 33.3° |
| C06 | C01 | C02 | C03 | 3.1° | 0.0° |
| C01 | C06 | C05 | C04 | 2.5° | 0.0° |
| C01 | C06 | C05 | H061 | 180.0° | 180.0° |
| C01 | C06 | C05 | C07 | 174.9° | 179.9° |
| C06 | C01 | N08 | C11 | 12.9° | 33.5° |
| C06 | C01 | C02 | H021 | 176.9° | 180.0° |
| C06 | C01 | N08 | H081 | 167.1° | 146.4° |
| N08 | C01 | C02 | C03 | 179.3° | 179.7° |
| N08 | C01 | C06 | C05 | 179.4° | 179.7° |
| C01 | N08 | C11 | H081 | 180.0° | 180.0° |
| C01 | N08 | C11 | C12 | 179.4° | 174.7° |
| C01 | N08 | C11 | O13 | 0.1° | 5.3° |
| N08 | C01 | C02 | H021 | 0.7° | 0.3° |
| N08 | C01 | C06 | H061 | 0.6° | 0.3° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.8° | 0.0° |
| C02 | C03 | C04 | H041 | 179.2° | 180.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.2° | 0.0° |
| C03 | C04 | C05 | C07 | 174.5° | 180.0° |
| C04 | C03 | C02 | H021 | 178.3° | 180.0° |
| C04 | C05 | C06 | C07 | 172.4° | 180.0° |
| C04 | C05 | C07 | S09 | 61.4° | 60.0° |
| C04 | C05 | C07 | C28 | 62.2° | 60.0° |
| C05 | C04 | C03 | H031 | 179.3° | 179.9° |
| C04 | C05 | C06 | H061 | 177.5° | 179.9° |
| C04 | C05 | C07 | H071 | 177.0° | 180.0° |
| C06 | C05 | C07 | S09 | 111.4° | 120.0° |
| C06 | C05 | C07 | C28 | 125.1° | 120.0° |
| C06 | C05 | C04 | H041 | 178.8° | 180.0° |
| C06 | C05 | C07 | H071 | 4.3° | 0.1° |
| C05 | C07 | S09 | C28 | 116.9° | 120.0° |
| C05 | C07 | S09 | H071 | 118.5° | 120.0° |
| C05 | C07 | C28 | H071 | 120.9° | 120.0° |
| C05 | C07 | S09 | C10 | 59.4° | 175.0° |
| C07 | C05 | C04 | H041 | 5.4° | 0.1° |
| C07 | C05 | C06 | H061 | 5.1° | 0.1° |
| C05 | C07 | C28 | H283 | 180.0° | 60.0° |
| C05 | C07 | C28 | H282 | 60.0° | 180.0° |
| C05 | C07 | C28 | H281 | 60.0° | 60.0° |
| S09 | C07 | C28 | H071 | 122.5° | 120.0° |
| C07 | S09 | C10 | N23 | 110.6° | 180.0° |
| C07 | S09 | C10 | N26 | 65.8° | 0.3° |
| S09 | C07 | C28 | H283 | 63.4° | 180.0° |
| S09 | C07 | C28 | H282 | 56.6° | 60.0° |
| S09 | C07 | C28 | H281 | 176.6° | 60.0° |
| C28 | C07 | S09 | C10 | 176.3° | 65.0° |
| C07 | C28 | H283 | H282 | 120.0° | 120.0° |
| C07 | C28 | H283 | H281 | 120.0° | 120.0° |
| C07 | C28 | H282 | H281 | 120.0° | 120.0° |
| N08 | C11 | C12 | O13 | 179.5° | 180.0° |
| N08 | C11 | C12 | C14 | 178.2° | 180.0° |
| N08 | C11 | C12 | N18 | 0.6° | 0.1° |
| S09 | C10 | N23 | N26 | 176.7° | 179.8° |
| S09 | C10 | N23 | C24 | 177.9° | 179.8° |
| S09 | C10 | N23 | C27 | 3.1° | 0.3° |
| S09 | C10 | N26 | N25 | 179.8° | 179.8° |
| C10 | S09 | C07 | H071 | 59.1° | 55.0° |
| C10 | N23 | C24 | C27 | 179.0° | 180.0° |
| C10 | N23 | C24 | N25 | 0.7° | 0.0° |
| N23 | C10 | N26 | N25 | 2.7° | 0.0° |
| C10 | N23 | C24 | H241 | 179.3° | 180.0° |
| C10 | N23 | C27 | H271 | 180.0° | 90.0° |
| C10 | N23 | C27 | H272 | 60.0° | 150.0° |
| C10 | N23 | C27 | H273 | 60.0° | 30.0° |
| N26 | C10 | N23 | C24 | 1.3° | 0.0° |
| N26 | C10 | N23 | C27 | 179.7° | 180.0° |
| C10 | N26 | N25 | C24 | 3.2° | 0.0° |
| C11 | C12 | C14 | N18 | 178.7° | 179.9° |
| C11 | C12 | C14 | C15 | 177.3° | 179.9° |
| C11 | C12 | N18 | C17 | 178.3° | 179.4° |
| C11 | C12 | C14 | H141 | 2.7° | 0.3° |
| C12 | C11 | N08 | H081 | 0.6° | 5.3° |
| O13 | C11 | C12 | C14 | 1.4° | 0.0° |
| O13 | C11 | C12 | N18 | 179.9° | 180.0° |
| O13 | C11 | N08 | H081 | 179.9° | 174.8° |
| C12 | C14 | C15 | H141 | 180.0° | 179.7° |
| C12 | C14 | C15 | C16 | 3.3° | 0.3° |
| C14 | C12 | N18 | C17 | 0.4° | 0.7° |
| C12 | C14 | C15 | H151 | 176.7° | 179.7° |
| N18 | C12 | C14 | C15 | 1.3° | 0.0° |
| C12 | N18 | C17 | C16 | 1.6° | 1.0° |
| C12 | N18 | C17 | C19 | 177.6° | 179.6° |
| N18 | C12 | C14 | H141 | 178.7° | 179.7° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 4.4° | 0.0° |
| C14 | C15 | C16 | H161 | 175.7° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | N18 | 3.6° | 0.6° |
| C15 | C16 | C17 | C19 | 179.4° | 180.0° |
| C16 | C15 | C14 | H141 | 176.7° | 180.0° |
| C16 | C17 | N18 | C19 | 176.0° | 179.4° |
| C16 | C17 | C19 | F20 | 4.3° | 90.0° |
| C16 | C17 | C19 | F21 | 118.5° | 150.0° |
| C16 | C17 | C19 | F22 | 124.0° | 30.0° |
| C17 | C16 | C15 | H151 | 175.7° | 180.0° |
| N18 | C17 | C19 | F20 | 171.8° | 90.6° |
| N18 | C17 | C19 | F21 | 65.4° | 29.4° |
| N18 | C17 | C19 | F22 | 52.1° | 149.4° |
| N18 | C17 | C16 | H161 | 176.4° | 179.4° |
| C17 | C19 | F20 | F21 | 121.4° | 120.0° |
| C17 | C19 | F20 | F22 | 114.0° | 120.0° |
| C17 | C19 | F21 | F22 | 113.5° | 120.0° |
| C19 | C17 | C16 | H161 | 0.6° | 0.0° |
| F20 | C19 | F21 | F22 | 125.9° | 120.0° |
| N23 | C24 | N25 | H241 | 180.0° | 179.9° |
| N23 | C24 | N25 | N26 | 2.4° | 0.0° |
| C24 | N23 | C27 | H271 | 1.2° | 90.1° |
| C24 | N23 | C27 | H272 | 121.2° | 30.0° |
| C24 | N23 | C27 | H273 | 118.8° | 149.9° |
| C27 | N23 | C24 | N25 | 178.3° | 180.0° |
| C27 | N23 | C24 | H241 | 1.7° | 0.1° |
| N23 | C27 | H271 | H272 | 120.0° | 120.1° |
| N23 | C27 | H271 | H273 | 120.0° | 120.0° |
| N23 | C27 | H272 | H273 | 120.0° | 120.0° |
| N26 | N25 | C24 | H241 | 177.6° | 180.0° |
| H141 | C14 | C15 | H151 | 3.3° | 0.0° |
| H021 | C02 | C03 | H031 | 1.6° | 0.1° |
| H031 | C03 | C04 | H041 | 0.8° | 0.1° |
| H071 | C07 | C28 | H283 | 59.1° | 60.0° |
| H071 | C07 | C28 | H282 | 179.1° | 60.0° |
| H071 | C07 | C28 | H281 | 60.9° | 180.0° |
| H151 | C15 | C16 | H161 | 4.3° | 0.0° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
| H283 | C28 | H282 | H281 | 120.0° | 120.0° |
