XMN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C22 | sing | 1.43Å | 1.38Å | |
| C22 | C20 | sing | 1.53Å | 1.53Å | |
| O19 | C18 | doub | 1.21Å | 1.19Å | |
| C18 | N17 | sing | 1.35Å | 1.45Å | |
| C18 | C20 | sing | 1.51Å | 1.51Å | |
| C16 | N17 | sing | 1.47Å | 1.43Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C20 | N21 | sing | 1.47Å | 1.46Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| F25 | C24 | sing | 1.35Å | 1.37Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.36Å | Aromatic |
| C26 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.48Å | |
| O10 | C08 | doub | 1.22Å | 1.24Å | |
| C08 | O09 | sing | 1.35Å | 1.27Å | |
| C08 | C07 | sing | 1.46Å | 1.47Å | |
| C11 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C27 | sing | 1.47Å | 1.42Å | Aromatic |
| C07 | N06 | sing | 1.38Å | 1.35Å | Aromatic |
| C27 | C28 | doub | 1.40Å | 1.41Å | Aromatic |
| C27 | C05 | sing | 1.41Å | 1.41Å | Aromatic |
| C28 | C29 | sing | 1.37Å | 1.39Å | Aromatic |
| N06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C02 | C03 | sing | 1.53Å | 1.51Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 1.01Å | 1.00Å | |
| N21 | H212 | sing | 1.01Å | 1.00Å | |
| O09 | H2 | sing | 0.97Å | 0.95Å | |
| O23 | H231 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C22 | C20 | 107.7° | 109.5° |
| O23 | C22 | H221 | 109.9° | 109.5° |
| O23 | C22 | H222 | 109.9° | 109.4° |
| C22 | O23 | H231 | 109.5° | 114.0° |
| C22 | C20 | C18 | 109.2° | 109.5° |
| C22 | C20 | N21 | 111.5° | 109.5° |
| C22 | C20 | H201 | 109.0° | 109.4° |
| C20 | C22 | H221 | 109.9° | 109.5° |
| C20 | C22 | H222 | 109.9° | 109.5° |
| O19 | C18 | N17 | 121.6° | 120.0° |
| O19 | C18 | C20 | 119.3° | 119.9° |
| N17 | C18 | C20 | 119.1° | 120.0° |
| C18 | N17 | C16 | 120.4° | 120.0° |
| C18 | N17 | H171 | 119.8° | 120.0° |
| C18 | C20 | N21 | 107.9° | 109.5° |
| C18 | C20 | H201 | 109.2° | 109.4° |
| N17 | C16 | C15 | 105.1° | 109.5° |
| N17 | C16 | H161 | 110.6° | 109.4° |
| N17 | C16 | H162 | 110.6° | 109.4° |
| C16 | N17 | H171 | 119.8° | 119.9° |
| C16 | C15 | C14 | 120.3° | 119.9° |
| C16 | C15 | C24 | 122.2° | 119.8° |
| C15 | C16 | H161 | 110.5° | 109.5° |
| C15 | C16 | H162 | 110.6° | 109.5° |
| N21 | C20 | H201 | 110.0° | 109.5° |
| C20 | N21 | H211 | 109.5° | 111.1° |
| C20 | N21 | H212 | 109.5° | 111.0° |
| C14 | C15 | C24 | 117.4° | 120.3° |
| C15 | C14 | C13 | 119.6° | 120.2° |
| C15 | C14 | H141 | 120.2° | 119.9° |
| C15 | C24 | F25 | 119.2° | 120.0° |
| C15 | C24 | C26 | 122.8° | 120.1° |
| F25 | C24 | C26 | 117.7° | 119.9° |
| C14 | C13 | C12 | 122.3° | 119.9° |
| C14 | C13 | H131 | 118.9° | 120.1° |
| C13 | C14 | H141 | 120.2° | 119.9° |
| C24 | C26 | C12 | 119.1° | 119.8° |
| C24 | C26 | H261 | 120.5° | 120.1° |
| C13 | C12 | C26 | 118.8° | 119.8° |
| C13 | C12 | C11 | 121.2° | 120.1° |
| C12 | C13 | H131 | 118.9° | 120.0° |
| C26 | C12 | C11 | 119.9° | 120.1° |
| C12 | C26 | H261 | 120.5° | 120.1° |
| C12 | C11 | C07 | 127.3° | 126.7° |
| C12 | C11 | C27 | 126.9° | 126.8° |
| O10 | C08 | O09 | 121.4° | 120.0° |
| O10 | C08 | C07 | 117.8° | 120.0° |
| O09 | C08 | C07 | 120.7° | 120.0° |
| C08 | O09 | H2 | 109.5° | 114.0° |
| C08 | C07 | C11 | 128.5° | 125.5° |
| C08 | C07 | N06 | 121.3° | 125.5° |
| C07 | C11 | C27 | 105.8° | 106.5° |
| C11 | C07 | N06 | 110.0° | 109.0° |
| C11 | C27 | C28 | 133.6° | 133.6° |
| C11 | C27 | C05 | 107.7° | 106.4° |
| C07 | N06 | C05 | 109.8° | 110.1° |
| C07 | N06 | H061 | 125.1° | 124.9° |
| C28 | C27 | C05 | 118.7° | 120.0° |
| C27 | C28 | C29 | 118.5° | 119.8° |
| C27 | C28 | H281 | 120.7° | 120.1° |
| C27 | C05 | N06 | 106.6° | 108.0° |
| C27 | C05 | C04 | 123.8° | 119.2° |
| C28 | C29 | C30 | 121.7° | 120.5° |
| C29 | C28 | H281 | 120.8° | 120.1° |
| C28 | C29 | H291 | 119.2° | 119.8° |
| N06 | C05 | C04 | 129.6° | 132.8° |
| C05 | N06 | H061 | 125.1° | 124.9° |
| C05 | C04 | C30 | 115.8° | 119.8° |
| C05 | C04 | C02 | 122.8° | 120.1° |
| C29 | C30 | C04 | 121.5° | 120.7° |
| C30 | C29 | H291 | 119.2° | 119.8° |
| C29 | C30 | H301 | 119.3° | 119.7° |
| C30 | C04 | C02 | 121.4° | 120.1° |
| C04 | C30 | H301 | 119.2° | 119.6° |
| C04 | C02 | C01 | 109.5° | 109.4° |
| C04 | C02 | C03 | 113.2° | 109.5° |
| C04 | C02 | H021 | 106.7° | 109.5° |
| C01 | C02 | C03 | 113.3° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C01 | C02 | H021 | 106.6° | 109.5° |
| C03 | C02 | H021 | 107.0° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H033 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H031 | C03 | H033 | 109.4° | 109.5° |
| H032 | C03 | H033 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H211 | N21 | H212 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C22 | C20 | H221 | 119.7° | 120.0° |
| O23 | C22 | C20 | H222 | 119.7° | 120.0° |
| O23 | C22 | C20 | C18 | 46.0° | 175.0° |
| O23 | C22 | C20 | N21 | 165.1° | 65.0° |
| O23 | C22 | C20 | H201 | 73.3° | 55.0° |
| O23 | C22 | H221 | H222 | 120.8° | 120.0° |
| C22 | C20 | C18 | O19 | 107.9° | 100.1° |
| C22 | C20 | C18 | N17 | 71.0° | 80.0° |
| C22 | C20 | C18 | N21 | 121.3° | 120.1° |
| C22 | C20 | C18 | H201 | 119.2° | 119.9° |
| C22 | C20 | N21 | H201 | 121.1° | 120.0° |
| C20 | C22 | H221 | H222 | 120.9° | 120.1° |
| C22 | C20 | N21 | H211 | 180.0° | 176.0° |
| C22 | C20 | N21 | H212 | 60.0° | 60.0° |
| C20 | C22 | O23 | H231 | 180.0° | 179.9° |
| O19 | C18 | N17 | C20 | 178.8° | 179.9° |
| O19 | C18 | N17 | C16 | 1.8° | 0.0° |
| O19 | C18 | C20 | N21 | 130.8° | 20.0° |
| O19 | C18 | C20 | H201 | 11.3° | 140.0° |
| O19 | C18 | N17 | H171 | 178.3° | 180.0° |
| C18 | N17 | C16 | H171 | 180.0° | 180.0° |
| C18 | N17 | C16 | C15 | 104.7° | 180.0° |
| N17 | C18 | C20 | N21 | 50.3° | 160.0° |
| C18 | N17 | C16 | H161 | 14.6° | 60.0° |
| C18 | N17 | C16 | H162 | 136.0° | 60.0° |
| N17 | C18 | C20 | H201 | 169.8° | 39.9° |
| C20 | C18 | N17 | C16 | 179.4° | 180.0° |
| C18 | C20 | N21 | H201 | 119.0° | 120.0° |
| C18 | C20 | C22 | H221 | 73.7° | 65.1° |
| C18 | C20 | C22 | H222 | 165.7° | 54.9° |
| C20 | C18 | N17 | H171 | 0.6° | 0.0° |
| C18 | C20 | N21 | H211 | 60.0° | 63.9° |
| C18 | C20 | N21 | H212 | 60.0° | 60.0° |
| N17 | C16 | C15 | H161 | 119.3° | 120.0° |
| N17 | C16 | C15 | H162 | 119.3° | 119.9° |
| N17 | C16 | C15 | C14 | 95.5° | 105.0° |
| N17 | C16 | C15 | C24 | 81.7° | 75.0° |
| N17 | C16 | H161 | H162 | 122.0° | 119.9° |
| C16 | C15 | C14 | C24 | 177.3° | 179.9° |
| C16 | C15 | C24 | F25 | 5.4° | 0.1° |
| C16 | C15 | C14 | C13 | 180.0° | 180.0° |
| C16 | C15 | C24 | C26 | 179.7° | 179.8° |
| C16 | C15 | C14 | H141 | 0.0° | 0.0° |
| C15 | C16 | H161 | H162 | 122.0° | 120.1° |
| C15 | C16 | N17 | H171 | 75.3° | 0.0° |
| N21 | C20 | C22 | H221 | 45.4° | 55.0° |
| N21 | C20 | C22 | H222 | 75.1° | 175.0° |
| C20 | N21 | H211 | H212 | 120.0° | 124.0° |
| C14 | C15 | C24 | F25 | 177.3° | 180.0° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C14 | C15 | C24 | C26 | 3.0° | 0.2° |
| C15 | C14 | C13 | C12 | 0.8° | 0.0° |
| C15 | C14 | C13 | H131 | 179.2° | 180.0° |
| C14 | C15 | C16 | H161 | 145.2° | 135.0° |
| C14 | C15 | C16 | H162 | 23.9° | 14.9° |
| C15 | C24 | F25 | C26 | 174.6° | 179.8° |
| C24 | C15 | C14 | C13 | 2.7° | 0.0° |
| C15 | C24 | C26 | C12 | 1.4° | 0.5° |
| C24 | C15 | C14 | H141 | 177.3° | 180.0° |
| C24 | C15 | C16 | H161 | 37.6° | 45.0° |
| C24 | C15 | C16 | H162 | 158.9° | 165.0° |
| C15 | C24 | C26 | H261 | 178.6° | 179.9° |
| F25 | C24 | C26 | C12 | 175.8° | 179.8° |
| F25 | C24 | C26 | H261 | 4.2° | 0.2° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | C26 | 0.9° | 0.3° |
| C14 | C13 | C12 | C11 | 180.0° | 180.0° |
| C24 | C26 | C12 | C13 | 0.6° | 0.5° |
| C24 | C26 | C12 | H261 | 180.0° | 179.6° |
| C24 | C26 | C12 | C11 | 179.7° | 179.8° |
| C13 | C12 | C26 | C11 | 179.1° | 179.7° |
| C13 | C12 | C11 | C07 | 135.9° | 65.1° |
| C13 | C12 | C11 | C27 | 44.8° | 115.3° |
| C12 | C13 | C14 | H141 | 179.2° | 180.0° |
| C13 | C12 | C26 | H261 | 179.4° | 179.9° |
| C26 | C12 | C11 | C07 | 45.0° | 115.2° |
| C26 | C12 | C11 | C27 | 134.4° | 64.4° |
| C26 | C12 | C13 | H131 | 179.1° | 179.7° |
| C12 | C11 | C07 | C08 | 6.7° | 0.2° |
| C12 | C11 | C07 | C27 | 179.5° | 179.7° |
| C12 | C11 | C07 | N06 | 177.6° | 179.7° |
| C12 | C11 | C27 | C28 | 1.4° | 0.3° |
| C12 | C11 | C27 | C05 | 178.3° | 179.7° |
| C11 | C12 | C13 | H131 | 0.0° | 0.0° |
| C11 | C12 | C26 | H261 | 0.3° | 0.2° |
| O10 | C08 | O09 | C07 | 176.2° | 180.0° |
| O10 | C08 | C07 | C11 | 33.2° | 0.0° |
| O10 | C08 | C07 | N06 | 142.1° | 180.0° |
| O10 | C08 | O09 | H2 | 0.0° | 0.0° |
| O09 | C08 | C07 | C11 | 150.5° | 180.0° |
| O09 | C08 | C07 | N06 | 34.2° | 0.1° |
| C08 | C07 | C11 | N06 | 175.7° | 180.0° |
| C08 | C07 | C11 | C27 | 173.9° | 179.9° |
| C08 | C07 | N06 | C05 | 174.2° | 179.9° |
| C08 | C07 | N06 | H061 | 5.8° | 0.0° |
| C07 | C08 | O09 | H2 | 176.2° | 180.0° |
| C07 | C11 | C27 | C28 | 179.1° | 180.0° |
| C07 | C11 | C27 | C05 | 1.1° | 0.0° |
| C11 | C07 | N06 | C05 | 1.9° | 0.0° |
| C11 | C07 | N06 | H061 | 178.1° | 179.9° |
| C27 | C11 | C07 | N06 | 1.8° | 0.0° |
| C11 | C27 | C28 | C05 | 179.7° | 180.0° |
| C11 | C27 | C28 | C29 | 179.1° | 180.0° |
| C11 | C27 | C05 | N06 | 0.1° | 0.0° |
| C11 | C27 | C05 | C04 | 178.9° | 180.0° |
| C11 | C27 | C28 | H281 | 0.9° | 0.0° |
| C07 | N06 | C05 | C27 | 1.1° | 0.0° |
| C07 | N06 | C05 | H061 | 180.0° | 179.9° |
| C07 | N06 | C05 | C04 | 177.6° | 180.0° |
| C27 | C28 | C29 | H281 | 180.0° | 180.0° |
| C28 | C27 | C05 | N06 | 179.8° | 180.0° |
| C28 | C27 | C05 | C04 | 1.4° | 0.1° |
| C27 | C28 | C29 | C30 | 0.5° | 0.0° |
| C27 | C28 | C29 | H291 | 179.5° | 179.9° |
| C05 | C27 | C28 | C29 | 1.2° | 0.0° |
| C27 | C05 | N06 | C04 | 178.7° | 180.0° |
| C27 | C05 | C04 | C30 | 0.7° | 0.0° |
| C27 | C05 | C04 | C02 | 179.9° | 180.0° |
| C05 | C27 | C28 | H281 | 178.8° | 180.0° |
| C27 | C05 | N06 | H061 | 178.9° | 179.9° |
| C28 | C29 | C30 | H291 | 180.0° | 179.9° |
| C28 | C29 | C30 | C04 | 0.2° | 0.0° |
| C28 | C29 | C30 | H301 | 179.8° | 180.0° |
| N06 | C05 | C04 | C30 | 179.2° | 180.0° |
| N06 | C05 | C04 | C02 | 1.4° | 0.1° |
| C05 | C04 | C30 | C29 | 0.0° | 0.0° |
| C05 | C04 | C30 | C02 | 179.4° | 179.9° |
| C05 | C04 | C02 | C01 | 96.8° | 120.1° |
| C05 | C04 | C02 | C03 | 135.8° | 120.0° |
| C05 | C04 | C02 | H021 | 18.3° | 0.1° |
| C05 | C04 | C30 | H301 | 179.9° | 180.0° |
| C04 | C05 | N06 | H061 | 2.4° | 0.0° |
| C29 | C30 | C04 | H301 | 180.0° | 180.0° |
| C29 | C30 | C04 | C02 | 179.4° | 179.9° |
| C30 | C29 | C28 | H281 | 179.5° | 179.9° |
| C30 | C04 | C02 | C01 | 83.9° | 60.0° |
| C30 | C04 | C02 | C03 | 43.6° | 60.0° |
| C30 | C04 | C02 | H021 | 161.1° | 180.0° |
| C04 | C30 | C29 | H291 | 179.9° | 179.9° |
| C04 | C02 | C01 | C03 | 127.5° | 120.0° |
| C04 | C02 | C01 | H021 | 115.1° | 120.0° |
| C04 | C02 | C03 | H021 | 117.3° | 120.0° |
| C04 | C02 | C01 | H013 | 180.0° | 60.0° |
| C04 | C02 | C01 | H011 | 60.0° | 60.0° |
| C04 | C02 | C01 | H012 | 60.0° | 180.0° |
| C04 | C02 | C03 | H031 | 180.0° | 60.0° |
| C04 | C02 | C03 | H032 | 60.0° | 60.0° |
| C04 | C02 | C03 | H033 | 60.0° | 180.0° |
| C02 | C04 | C30 | H301 | 0.7° | 0.0° |
| C01 | C02 | C03 | H021 | 117.2° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C01 | C02 | C03 | H031 | 54.6° | 60.0° |
| C01 | C02 | C03 | H032 | 65.5° | 180.0° |
| C01 | C02 | C03 | H033 | 174.5° | 60.1° |
| C03 | C02 | C01 | H013 | 52.5° | 180.0° |
| C03 | C02 | C01 | H011 | 172.5° | 60.0° |
| C03 | C02 | C01 | H012 | 67.4° | 60.1° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| C02 | C03 | H031 | H033 | 120.0° | 120.0° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| H131 | C13 | C14 | H141 | 0.8° | 0.0° |
| H161 | C16 | N17 | H171 | 165.4° | 120.1° |
| H162 | C16 | N17 | H171 | 44.0° | 120.0° |
| H013 | C01 | H011 | H012 | 120.0° | 119.9° |
| H013 | C01 | C02 | H021 | 64.9° | 60.0° |
| H011 | C01 | C02 | H021 | 55.1° | 180.0° |
| H012 | C01 | C02 | H021 | 175.1° | 60.0° |
| H021 | C02 | C03 | H031 | 62.7° | 180.0° |
| H021 | C02 | C03 | H032 | 177.2° | 60.0° |
| H021 | C02 | C03 | H033 | 57.3° | 60.0° |
| H031 | C03 | H032 | H033 | 120.0° | 120.0° |
| H201 | C20 | C22 | H221 | 167.0° | 175.0° |
| H201 | C20 | C22 | H222 | 46.4° | 65.0° |
| H201 | C20 | N21 | H211 | 59.0° | 56.0° |
| H201 | C20 | N21 | H212 | 179.0° | 180.0° |
| H221 | C22 | O23 | H231 | 60.3° | 59.9° |
| H222 | C22 | O23 | H231 | 60.3° | 60.0° |
| H281 | C28 | C29 | H291 | 0.5° | 0.0° |
| H291 | C29 | C30 | H301 | 0.2° | 0.1° |
