RXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | N04 | sing | 1.29Å | 1.33Å | Aromatic |
| N03 | C02 | doub | 1.31Å | 1.32Å | Aromatic |
| N04 | C05 | doub | 1.30Å | 1.32Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.54Å | |
| C02 | N28 | sing | 1.35Å | 1.36Å | Aromatic |
| C05 | N28 | sing | 1.36Å | 1.33Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.51Å | |
| N28 | C27 | sing | 1.46Å | 1.46Å | |
| C06 | N07 | sing | 1.48Å | 1.47Å | |
| C27 | C23 | sing | 1.53Å | 1.53Å | |
| O22 | C08 | doub | 1.22Å | 1.18Å | |
| N07 | C08 | sing | 1.35Å | 1.44Å | |
| N07 | C23 | sing | 1.47Å | 1.47Å | |
| C08 | C09 | sing | 1.48Å | 1.53Å | |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C21 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C24 | O25 | doub | 1.21Å | 1.26Å | |
| C24 | O26 | sing | 1.34Å | 1.26Å | |
| C20 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| O19 | C14 | doub | 1.22Å | 1.18Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.39Å | 1.43Å | |
| C14 | N13 | sing | 1.35Å | 1.43Å | |
| C14 | N15 | sing | 1.35Å | 1.42Å | |
| C16 | N15 | sing | 1.47Å | 1.45Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| O26 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N04 | N03 | C02 | 109.3° | 109.7° |
| N03 | N04 | C05 | 105.6° | 109.5° |
| N03 | C02 | C01 | 129.0° | 126.5° |
| N03 | C02 | N28 | 108.5° | 107.1° |
| N04 | C05 | N28 | 112.1° | 107.5° |
| N04 | C05 | C06 | 127.8° | 128.7° |
| C01 | C02 | N28 | 122.4° | 126.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | N28 | C05 | 104.4° | 106.1° |
| C02 | N28 | C27 | 130.0° | 128.6° |
| N28 | C05 | C06 | 120.1° | 123.8° |
| C05 | N28 | C27 | 125.6° | 125.3° |
| C05 | C06 | N07 | 111.4° | 107.0° |
| C05 | C06 | H062 | 109.0° | 110.0° |
| C05 | C06 | H061 | 109.0° | 109.9° |
| N28 | C27 | C23 | 113.1° | 109.2° |
| N28 | C27 | H272 | 108.6° | 109.6° |
| N28 | C27 | H271 | 108.5° | 109.5° |
| C06 | N07 | C08 | 117.8° | 121.0° |
| C06 | N07 | C23 | 116.2° | 118.2° |
| N07 | C06 | H062 | 109.0° | 109.9° |
| N07 | C06 | H061 | 109.0° | 109.9° |
| C27 | C23 | N07 | 107.7° | 109.2° |
| C27 | C23 | C24 | 112.6° | 109.5° |
| C27 | C23 | H231 | 108.4° | 109.6° |
| C23 | C27 | H272 | 108.6° | 109.5° |
| C23 | C27 | H271 | 108.6° | 109.5° |
| O22 | C08 | N07 | 120.7° | 120.0° |
| O22 | C08 | C09 | 121.6° | 120.0° |
| C08 | N07 | C23 | 126.0° | 120.9° |
| N07 | C08 | C09 | 117.5° | 120.0° |
| N07 | C23 | C24 | 110.7° | 109.5° |
| N07 | C23 | H231 | 109.1° | 109.5° |
| C08 | C09 | C21 | 123.4° | 120.1° |
| C08 | C09 | C10 | 116.2° | 120.1° |
| C23 | C24 | O25 | 119.5° | 120.0° |
| C23 | C24 | O26 | 117.4° | 120.0° |
| C24 | C23 | H231 | 108.3° | 109.5° |
| C09 | C21 | C20 | 120.3° | 119.9° |
| C21 | C09 | C10 | 120.3° | 119.8° |
| C09 | C21 | H211 | 119.9° | 120.1° |
| C21 | C20 | C12 | 118.7° | 120.1° |
| C21 | C20 | H201 | 120.7° | 120.0° |
| C20 | C21 | H211 | 119.9° | 120.0° |
| C09 | C10 | C11 | 119.8° | 119.9° |
| C09 | C10 | H101 | 120.1° | 120.1° |
| O25 | C24 | O26 | 123.0° | 120.0° |
| C24 | O26 | H1 | 109.5° | 117.0° |
| C20 | C12 | C11 | 121.0° | 120.1° |
| C20 | C12 | N13 | 124.4° | 119.9° |
| C12 | C20 | H201 | 120.6° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.1° |
| C10 | C11 | H111 | 120.2° | 119.9° |
| C11 | C10 | H101 | 120.1° | 120.0° |
| O19 | C14 | N13 | 125.2° | 120.0° |
| O19 | C14 | N15 | 122.8° | 120.0° |
| C11 | C12 | N13 | 113.6° | 119.9° |
| C12 | C11 | H111 | 120.2° | 120.0° |
| C12 | N13 | C14 | 120.9° | 120.0° |
| C12 | N13 | H131 | 119.5° | 120.0° |
| N13 | C14 | N15 | 111.9° | 120.0° |
| C14 | N13 | H131 | 119.6° | 120.0° |
| C14 | N15 | C16 | 118.0° | 120.0° |
| C14 | N15 | H151 | 121.0° | 120.0° |
| N15 | C16 | C18 | 125.4° | 117.5° |
| N15 | C16 | C17 | 112.0° | 117.5° |
| N15 | C16 | H161 | 116.0° | 115.5° |
| C16 | N15 | H151 | 121.0° | 120.0° |
| C18 | C16 | C17 | 60.7° | 60.0° |
| C16 | C18 | C17 | 60.1° | 60.0° |
| C16 | C18 | H181 | 120.0° | 117.5° |
| C16 | C18 | H182 | 120.0° | 117.5° |
| C18 | C16 | H161 | 114.9° | 117.5° |
| C16 | C17 | C18 | 59.3° | 60.0° |
| C17 | C16 | H161 | 114.7° | 117.5° |
| C16 | C17 | H171 | 120.1° | 117.5° |
| C16 | C17 | H172 | 120.1° | 117.5° |
| C17 | C18 | H181 | 120.0° | 117.5° |
| C17 | C18 | H182 | 120.0° | 117.5° |
| C18 | C17 | H171 | 120.1° | 117.5° |
| C18 | C17 | H172 | 120.1° | 117.5° |
| H181 | C18 | H182 | 109.5° | 115.5° |
| H171 | C17 | H172 | 109.5° | 115.6° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H062 | C06 | H061 | 109.5° | 110.1° |
| H272 | C27 | H271 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | N03 | C02 | C01 | 179.3° | 179.9° |
| N04 | N03 | C02 | N28 | 0.8° | 0.1° |
| N03 | N04 | C05 | N28 | 0.4° | 0.0° |
| N03 | N04 | C05 | C06 | 178.9° | 179.4° |
| C02 | N03 | N04 | C05 | 0.7° | 0.1° |
| N03 | C02 | C01 | N28 | 179.9° | 179.7° |
| N03 | C02 | N28 | C05 | 0.5° | 0.1° |
| N03 | C02 | N28 | C27 | 179.8° | 179.7° |
| N03 | C02 | C01 | H013 | 0.0° | 89.6° |
| N03 | C02 | C01 | H012 | 120.0° | 30.3° |
| N03 | C02 | C01 | H011 | 120.0° | 150.3° |
| N04 | C05 | N28 | C02 | 0.0° | 0.0° |
| N04 | C05 | N28 | C06 | 178.6° | 179.5° |
| N04 | C05 | N28 | C27 | 179.4° | 179.7° |
| N04 | C05 | C06 | N07 | 165.7° | 169.8° |
| N04 | C05 | C06 | H062 | 74.0° | 50.4° |
| N04 | C05 | C06 | H061 | 45.4° | 70.9° |
| C01 | C02 | N28 | C05 | 179.6° | 179.8° |
| C01 | C02 | N28 | C27 | 0.3° | 0.6° |
| C02 | C01 | H013 | H012 | 120.0° | 119.9° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | N28 | C05 | C27 | 179.3° | 179.6° |
| C02 | N28 | C05 | C06 | 178.6° | 179.5° |
| C02 | N28 | C27 | C23 | 165.7° | 161.7° |
| N28 | C02 | C01 | H013 | 179.9° | 90.0° |
| N28 | C02 | C01 | H012 | 59.8° | 150.0° |
| N28 | C02 | C01 | H011 | 60.1° | 30.0° |
| C02 | N28 | C27 | H272 | 73.8° | 78.3° |
| C02 | N28 | C27 | H271 | 45.1° | 41.8° |
| N28 | C05 | C06 | N07 | 12.7° | 10.8° |
| C05 | N28 | C27 | C23 | 15.2° | 18.7° |
| N28 | C05 | C06 | H062 | 107.6° | 130.2° |
| N28 | C05 | C06 | H061 | 133.0° | 108.5° |
| C05 | N28 | C27 | H272 | 105.4° | 101.3° |
| C05 | N28 | C27 | H271 | 135.7° | 138.6° |
| C06 | C05 | N28 | C27 | 0.8° | 0.9° |
| C05 | C06 | N07 | H062 | 120.3° | 119.4° |
| C05 | C06 | N07 | H061 | 120.3° | 119.3° |
| C05 | C06 | N07 | C08 | 131.9° | 136.9° |
| C05 | C06 | N07 | C23 | 44.9° | 43.0° |
| C05 | C06 | H062 | H061 | 119.1° | 121.3° |
| N28 | C27 | C23 | H272 | 120.5° | 120.0° |
| N28 | C27 | C23 | H271 | 120.5° | 119.9° |
| N28 | C27 | C23 | N07 | 42.5° | 45.7° |
| N28 | C27 | C23 | C24 | 79.8° | 165.6° |
| N28 | C27 | C23 | H231 | 160.4° | 74.2° |
| N28 | C27 | H272 | H271 | 118.3° | 120.1° |
| C06 | N07 | C23 | C27 | 60.0° | 63.5° |
| C06 | N07 | C08 | O22 | 0.6° | 126.8° |
| C06 | N07 | C08 | C23 | 176.4° | 179.9° |
| C06 | N07 | C08 | C09 | 176.2° | 53.2° |
| C06 | N07 | C23 | C24 | 63.5° | 176.6° |
| N07 | C06 | H062 | H061 | 119.1° | 121.2° |
| C06 | N07 | C23 | H231 | 177.4° | 56.5° |
| C27 | C23 | N07 | C08 | 116.5° | 116.4° |
| C27 | C23 | N07 | C24 | 123.5° | 119.9° |
| C27 | C23 | N07 | H231 | 117.4° | 120.0° |
| C27 | C23 | C24 | H231 | 119.8° | 120.2° |
| C27 | C23 | C24 | O25 | 21.2° | 134.2° |
| C27 | C23 | C24 | O26 | 161.3° | 45.9° |
| C23 | C27 | H272 | H271 | 118.4° | 120.1° |
| O22 | C08 | N07 | C09 | 175.7° | 179.9° |
| O22 | C08 | N07 | C23 | 177.0° | 53.1° |
| O22 | C08 | C09 | C21 | 61.1° | 126.6° |
| O22 | C08 | C09 | C10 | 115.1° | 52.8° |
| C08 | N07 | C23 | C24 | 120.0° | 3.5° |
| N07 | C08 | C09 | C21 | 123.3° | 53.5° |
| N07 | C08 | C09 | C10 | 60.5° | 127.1° |
| C08 | N07 | C06 | H062 | 107.8° | 17.5° |
| C08 | N07 | C06 | H061 | 11.6° | 103.8° |
| C08 | N07 | C23 | H231 | 0.9° | 123.6° |
| C23 | N07 | C08 | C09 | 7.3° | 126.9° |
| N07 | C23 | C24 | H231 | 119.6° | 120.1° |
| N07 | C23 | C24 | O25 | 141.8° | 14.5° |
| N07 | C23 | C24 | O26 | 40.7° | 165.6° |
| C23 | N07 | C06 | H062 | 75.4° | 162.4° |
| C23 | N07 | C06 | H061 | 165.2° | 76.3° |
| N07 | C23 | C27 | H272 | 78.0° | 74.3° |
| N07 | C23 | C27 | H271 | 163.1° | 165.6° |
| C08 | C09 | C21 | C10 | 176.1° | 179.4° |
| C08 | C09 | C21 | C20 | 177.6° | 179.7° |
| C08 | C09 | C10 | C11 | 177.5° | 180.0° |
| C08 | C09 | C10 | H101 | 2.5° | 0.1° |
| C08 | C09 | C21 | H211 | 2.4° | 0.0° |
| C23 | C24 | O25 | O26 | 177.4° | 179.9° |
| C24 | C23 | C27 | H272 | 159.6° | 45.6° |
| C24 | C23 | C27 | H271 | 40.7° | 74.5° |
| C23 | C24 | O26 | H1 | 177.4° | 179.9° |
| C09 | C21 | C20 | H211 | 180.0° | 179.7° |
| C09 | C21 | C20 | C12 | 3.9° | 0.6° |
| C21 | C09 | C10 | C11 | 1.2° | 0.6° |
| C21 | C09 | C10 | H101 | 178.8° | 179.5° |
| C09 | C21 | C20 | H201 | 176.1° | 179.4° |
| C20 | C21 | C09 | C10 | 1.6° | 0.9° |
| C21 | C20 | C12 | H201 | 180.0° | 180.0° |
| C21 | C20 | C12 | C11 | 5.9° | 0.0° |
| C21 | C20 | C12 | N13 | 173.9° | 179.7° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 3.2° | 0.0° |
| C09 | C10 | C11 | H111 | 176.9° | 180.0° |
| C10 | C09 | C21 | H211 | 178.5° | 179.4° |
| O25 | C24 | C23 | H231 | 98.6° | 105.6° |
| O25 | C24 | O26 | H1 | 0.0° | 0.0° |
| O26 | C24 | C23 | H231 | 78.9° | 74.3° |
| C20 | C12 | C11 | C10 | 5.6° | 0.3° |
| C20 | C12 | C11 | N13 | 169.2° | 179.7° |
| C20 | C12 | N13 | C14 | 25.3° | 33.1° |
| C20 | C12 | C11 | H111 | 174.4° | 179.7° |
| C12 | C20 | C21 | H211 | 176.2° | 179.7° |
| C20 | C12 | N13 | H131 | 154.7° | 146.9° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | N13 | 174.8° | 180.0° |
| O19 | C14 | N13 | C12 | 10.5° | 7.7° |
| O19 | C14 | N13 | N15 | 177.3° | 180.0° |
| O19 | C14 | N15 | C16 | 6.0° | 0.0° |
| O19 | C14 | N13 | H131 | 169.5° | 172.3° |
| O19 | C14 | N15 | H151 | 174.0° | 180.0° |
| C11 | C12 | N13 | C14 | 143.4° | 147.2° |
| C12 | C11 | C10 | H101 | 176.9° | 179.9° |
| C11 | C12 | C20 | H201 | 174.1° | 180.0° |
| C11 | C12 | N13 | H131 | 36.6° | 32.8° |
| C12 | N13 | C14 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | N15 | 172.3° | 172.3° |
| N13 | C12 | C11 | H111 | 5.2° | 0.0° |
| N13 | C12 | C20 | H201 | 6.1° | 0.3° |
| N13 | C14 | N15 | C16 | 176.6° | 180.0° |
| N13 | C14 | N15 | H151 | 3.3° | 0.0° |
| C14 | N15 | C16 | H151 | 180.0° | 180.0° |
| C14 | N15 | C16 | C18 | 97.9° | 155.0° |
| C14 | N15 | C16 | C17 | 166.7° | 136.4° |
| C14 | N15 | C16 | H161 | 59.1° | 9.4° |
| N15 | C14 | N13 | H131 | 7.8° | 7.7° |
| N15 | C16 | C18 | C17 | 97.3° | 107.5° |
| N15 | C16 | C18 | H161 | 157.2° | 145.0° |
| N15 | C16 | C17 | H161 | 134.8° | 145.1° |
| N15 | C16 | C18 | H181 | 12.2° | 0.0° |
| N15 | C16 | C18 | H182 | 153.2° | 145.0° |
| N15 | C16 | C17 | H171 | 131.4° | 0.0° |
| N15 | C16 | C17 | H172 | 10.1° | 145.1° |
| C18 | C16 | C17 | H161 | 105.8° | 107.5° |
| C16 | C18 | C17 | H181 | 109.5° | 107.5° |
| C16 | C18 | C17 | H182 | 109.5° | 107.5° |
| C16 | C18 | H181 | H182 | 144.7° | 145.7° |
| C18 | C16 | C17 | H171 | 109.3° | 107.4° |
| C18 | C16 | C17 | H172 | 109.3° | 107.5° |
| C18 | C16 | N15 | H151 | 82.1° | 25.0° |
| C16 | C17 | H171 | H172 | 145.1° | 145.8° |
| C17 | C16 | N15 | H151 | 13.3° | 43.6° |
| C17 | C18 | H181 | H182 | 144.7° | 145.7° |
| C18 | C17 | H171 | H172 | 145.1° | 145.6° |
| H181 | C18 | C16 | H161 | 145.0° | 145.0° |
| H181 | C18 | C17 | H171 | 141.2° | 0.0° |
| H181 | C18 | C17 | H172 | 0.2° | 145.0° |
| H182 | C18 | C16 | H161 | 4.0° | 0.1° |
| H182 | C18 | C17 | H171 | 0.2° | 145.0° |
| H182 | C18 | C17 | H172 | 141.3° | 0.0° |
| H161 | C16 | C17 | H171 | 3.4° | 145.1° |
| H161 | C16 | C17 | H172 | 144.9° | 0.0° |
| H161 | C16 | N15 | H151 | 120.9° | 170.7° |
| H111 | C11 | C10 | H101 | 3.1° | 0.1° |
| H201 | C20 | C21 | H211 | 3.8° | 0.3° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H231 | C23 | C27 | H272 | 39.9° | 165.8° |
| H231 | C23 | C27 | H271 | 79.1° | 45.7° |






