A1H6N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.38Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| N07 | C05 | sing | 1.40Å | 1.46Å | |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| O10 | C09 | doub | 1.21Å | 1.25Å | |
| O11 | C09 | sing | 1.34Å | 1.26Å | |
| C08 | N07 | sing | 1.47Å | 1.43Å | |
| C12 | N07 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| O14 | C13 | doub | 1.21Å | 1.24Å | |
| O15 | C13 | sing | 1.34Å | 1.25Å | |
| C05 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| O16 | C04 | sing | 1.36Å | 1.39Å | |
| C17 | O16 | sing | 1.43Å | 1.39Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| O19 | C18 | sing | 1.43Å | 1.40Å | |
| C20 | O19 | sing | 1.36Å | 1.41Å | |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| N26 | C25 | sing | 1.40Å | 1.48Å | |
| C28 | C27 | sing | 1.51Å | 1.51Å | |
| O29 | C28 | doub | 1.21Å | 1.24Å | |
| O30 | C28 | sing | 1.34Å | 1.27Å | |
| C27 | N26 | sing | 1.47Å | 1.44Å | |
| C31 | N26 | sing | 1.47Å | 1.44Å | |
| C32 | C31 | sing | 1.51Å | 1.51Å | |
| O33 | C32 | doub | 1.21Å | 1.25Å | |
| O34 | C32 | sing | 1.34Å | 1.24Å | |
| C01 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| O15 | H2 | sing | 0.97Å | 0.95Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| O30 | H3 | sing | 0.97Å | 0.95Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| O34 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 121.2° | 120.2° |
| C02 | C01 | C06 | 120.0° | 120.2° |
| C02 | C01 | H011 | 120.0° | 120.0° |
| C01 | C02 | H021 | 119.4° | 119.9° |
| C02 | C03 | C04 | 118.8° | 120.0° |
| C03 | C02 | H021 | 119.4° | 119.9° |
| C02 | C03 | H031 | 120.6° | 120.0° |
| C03 | C04 | C05 | 119.5° | 119.9° |
| C03 | C04 | O16 | 122.8° | 120.1° |
| C04 | C03 | H031 | 120.6° | 120.0° |
| C06 | C05 | N07 | 118.7° | 120.1° |
| C06 | C05 | C04 | 120.8° | 119.8° |
| C05 | C06 | C01 | 119.7° | 120.0° |
| C05 | C06 | H061 | 120.1° | 120.0° |
| C05 | N07 | C08 | 115.0° | 111.0° |
| C05 | N07 | C12 | 125.8° | 111.0° |
| N07 | C05 | C04 | 120.2° | 120.1° |
| C08 | C09 | O10 | 114.8° | 120.0° |
| C08 | C09 | O11 | 122.3° | 120.0° |
| C09 | C08 | N07 | 116.3° | 109.5° |
| C09 | C08 | H081 | 107.8° | 109.5° |
| C09 | C08 | H082 | 107.7° | 109.5° |
| O10 | C09 | O11 | 122.8° | 120.0° |
| C09 | O11 | H1 | 109.5° | 117.0° |
| C08 | N07 | C12 | 118.2° | 111.0° |
| N07 | C08 | H081 | 107.7° | 109.5° |
| N07 | C08 | H082 | 107.7° | 109.4° |
| N07 | C12 | C13 | 113.8° | 109.5° |
| N07 | C12 | H122 | 108.4° | 109.4° |
| N07 | C12 | H121 | 108.4° | 109.5° |
| C12 | C13 | O14 | 118.5° | 120.0° |
| C12 | C13 | O15 | 123.8° | 120.0° |
| C13 | C12 | H122 | 108.4° | 109.5° |
| C13 | C12 | H121 | 108.4° | 109.5° |
| O14 | C13 | O15 | 117.7° | 120.0° |
| C13 | O15 | H2 | 109.5° | 117.0° |
| C05 | C04 | O16 | 117.7° | 120.0° |
| C04 | O16 | C17 | 122.2° | 117.0° |
| O16 | C17 | C18 | 110.0° | 109.5° |
| O16 | C17 | H171 | 109.4° | 109.5° |
| O16 | C17 | H172 | 109.3° | 109.5° |
| C17 | C18 | O19 | 107.4° | 109.5° |
| C18 | C17 | H171 | 109.3° | 109.5° |
| C18 | C17 | H172 | 109.4° | 109.5° |
| C17 | C18 | H182 | 110.0° | 109.5° |
| C17 | C18 | H181 | 110.0° | 109.5° |
| C18 | O19 | C20 | 118.6° | 117.0° |
| O19 | C18 | H182 | 110.0° | 109.5° |
| O19 | C18 | H181 | 110.0° | 109.4° |
| O19 | C20 | C21 | 123.5° | 120.1° |
| O19 | C20 | C25 | 117.4° | 120.1° |
| C20 | C21 | C22 | 120.8° | 120.0° |
| C21 | C20 | C25 | 119.1° | 119.8° |
| C20 | C21 | H211 | 119.6° | 119.9° |
| C21 | C22 | C23 | 119.8° | 120.2° |
| C22 | C21 | H211 | 119.6° | 120.0° |
| C21 | C22 | H221 | 120.1° | 119.9° |
| C22 | C23 | C24 | 119.3° | 120.2° |
| C23 | C22 | H221 | 120.1° | 120.0° |
| C22 | C23 | H231 | 120.3° | 119.9° |
| C23 | C24 | C25 | 120.5° | 120.0° |
| C23 | C24 | H241 | 119.8° | 120.0° |
| C24 | C23 | H231 | 120.3° | 119.9° |
| C24 | C25 | N26 | 118.5° | 120.1° |
| C24 | C25 | C20 | 120.5° | 119.8° |
| C25 | C24 | H241 | 119.7° | 120.0° |
| C25 | N26 | C27 | 123.2° | 111.0° |
| C25 | N26 | C31 | 117.6° | 111.0° |
| N26 | C25 | C20 | 120.9° | 120.1° |
| C27 | C28 | O29 | 121.7° | 120.0° |
| C27 | C28 | O30 | 119.1° | 120.0° |
| C28 | C27 | N26 | 115.7° | 109.5° |
| C28 | C27 | H271 | 107.9° | 109.5° |
| C28 | C27 | H272 | 107.9° | 109.4° |
| O29 | C28 | O30 | 119.2° | 119.9° |
| C28 | O30 | H3 | 109.5° | 117.0° |
| C27 | N26 | C31 | 118.6° | 111.0° |
| N26 | C27 | H271 | 107.9° | 109.5° |
| N26 | C27 | H272 | 107.9° | 109.5° |
| N26 | C31 | C32 | 114.7° | 109.5° |
| N26 | C31 | H312 | 108.2° | 109.4° |
| N26 | C31 | H311 | 108.2° | 109.4° |
| C31 | C32 | O33 | 121.4° | 120.0° |
| C31 | C32 | O34 | 117.9° | 120.0° |
| C32 | C31 | H312 | 108.1° | 109.5° |
| C32 | C31 | H311 | 108.1° | 109.5° |
| O33 | C32 | O34 | 120.7° | 120.0° |
| C32 | O34 | H4 | 109.5° | 117.0° |
| C06 | C01 | H011 | 120.0° | 119.9° |
| C01 | C06 | H061 | 120.2° | 120.0° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H182 | C18 | H181 | 109.4° | 109.4° |
| H271 | C27 | H272 | 109.4° | 109.5° |
| H312 | C31 | H311 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.8° | 0.0° |
| C02 | C01 | C06 | C05 | 2.5° | 0.0° |
| C02 | C01 | C06 | H011 | 180.0° | 179.7° |
| C01 | C02 | C03 | H031 | 179.2° | 180.0° |
| C02 | C01 | C06 | H061 | 177.5° | 179.7° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.8° | 0.0° |
| C02 | C03 | C04 | O16 | 179.9° | 179.9° |
| C03 | C02 | C01 | C06 | 0.1° | 0.0° |
| C03 | C02 | C01 | H011 | 179.9° | 179.7° |
| C03 | C04 | C05 | C06 | 3.2° | 0.0° |
| C03 | C04 | C05 | N07 | 176.9° | 180.0° |
| C03 | C04 | C05 | O16 | 179.3° | 180.0° |
| C03 | C04 | O16 | C17 | 4.2° | 0.0° |
| C04 | C03 | C02 | H021 | 179.2° | 180.0° |
| C06 | C05 | N07 | C04 | 173.8° | 180.0° |
| C06 | C05 | N07 | C08 | 121.9° | 60.0° |
| C06 | C05 | N07 | C12 | 46.7° | 63.9° |
| C06 | C05 | C04 | O16 | 177.5° | 179.9° |
| C05 | C06 | C01 | H061 | 180.0° | 179.7° |
| C05 | C06 | C01 | H011 | 177.5° | 179.7° |
| C05 | N07 | C08 | C09 | 129.6° | 76.4° |
| C05 | N07 | C08 | C12 | 169.5° | 123.9° |
| C05 | N07 | C12 | C13 | 41.1° | 164.4° |
| N07 | C05 | C04 | O16 | 3.8° | 0.0° |
| N07 | C05 | C06 | C01 | 177.8° | 180.0° |
| N07 | C05 | C06 | H061 | 2.1° | 0.3° |
| C05 | N07 | C08 | H081 | 109.4° | 43.6° |
| C05 | N07 | C08 | H082 | 8.6° | 163.6° |
| C05 | N07 | C12 | H122 | 161.8° | 44.4° |
| C05 | N07 | C12 | H121 | 79.5° | 75.5° |
| C08 | C09 | O10 | O11 | 176.6° | 180.0° |
| C09 | C08 | N07 | H081 | 121.0° | 120.0° |
| C09 | C08 | N07 | H082 | 121.0° | 120.0° |
| C09 | C08 | N07 | C12 | 60.8° | 159.7° |
| C09 | C08 | H081 | H082 | 116.9° | 120.1° |
| C08 | C09 | O11 | H1 | 176.4° | 180.0° |
| O10 | C09 | C08 | N07 | 153.4° | 4.4° |
| O10 | C09 | C08 | H081 | 32.4° | 124.4° |
| O10 | C09 | C08 | H082 | 85.5° | 115.6° |
| O10 | C09 | O11 | H1 | 0.0° | 0.0° |
| O11 | C09 | C08 | N07 | 29.9° | 175.6° |
| O11 | C09 | C08 | H081 | 150.9° | 55.6° |
| O11 | C09 | C08 | H082 | 91.1° | 64.4° |
| C08 | N07 | C12 | C13 | 150.6° | 71.7° |
| C08 | N07 | C05 | C04 | 51.9° | 120.0° |
| N07 | C08 | H081 | H082 | 116.9° | 120.0° |
| C08 | N07 | C12 | H122 | 29.9° | 168.3° |
| C08 | N07 | C12 | H121 | 88.8° | 48.4° |
| N07 | C12 | C13 | H122 | 120.7° | 120.0° |
| N07 | C12 | C13 | H121 | 120.6° | 120.0° |
| N07 | C12 | C13 | O14 | 133.5° | 4.0° |
| N07 | C12 | C13 | O15 | 47.6° | 175.7° |
| C12 | N07 | C05 | C04 | 139.5° | 116.1° |
| C12 | N07 | C08 | H081 | 60.2° | 80.3° |
| C12 | N07 | C08 | H082 | 178.2° | 39.7° |
| N07 | C12 | H122 | H121 | 118.0° | 120.0° |
| C12 | C13 | O14 | O15 | 179.0° | 179.7° |
| C13 | C12 | H122 | H121 | 118.0° | 120.0° |
| C12 | C13 | O15 | H2 | 179.0° | 180.0° |
| O14 | C13 | C12 | H122 | 105.9° | 116.0° |
| O14 | C13 | C12 | H121 | 12.9° | 124.0° |
| O14 | C13 | O15 | H2 | 0.0° | 0.3° |
| O15 | C13 | C12 | H122 | 73.1° | 64.3° |
| O15 | C13 | C12 | H121 | 168.2° | 55.7° |
| C05 | C04 | O16 | C17 | 176.5° | 180.0° |
| C04 | C05 | C06 | C01 | 4.1° | 0.0° |
| C05 | C04 | C03 | H031 | 179.2° | 180.0° |
| C04 | C05 | C06 | H061 | 175.9° | 179.7° |
| C04 | O16 | C17 | C18 | 166.4° | 180.0° |
| C04 | O16 | C17 | H171 | 46.4° | 60.0° |
| C04 | O16 | C17 | H172 | 73.5° | 60.0° |
| O16 | C04 | C03 | H031 | 0.1° | 0.0° |
| O16 | C17 | C18 | H171 | 120.1° | 120.0° |
| O16 | C17 | C18 | H172 | 120.1° | 120.0° |
| O16 | C17 | C18 | O19 | 55.3° | 65.0° |
| O16 | C17 | H171 | H172 | 119.8° | 120.0° |
| O16 | C17 | C18 | H182 | 175.0° | 175.0° |
| O16 | C17 | C18 | H181 | 64.3° | 55.0° |
| C17 | C18 | O19 | H182 | 119.7° | 120.0° |
| C17 | C18 | O19 | H181 | 119.7° | 120.0° |
| C17 | C18 | O19 | C20 | 173.2° | 180.0° |
| C18 | C17 | H171 | H172 | 119.8° | 120.0° |
| C17 | C18 | H182 | H181 | 120.9° | 120.0° |
| C18 | O19 | C20 | C21 | 10.5° | 0.2° |
| C18 | O19 | C20 | C25 | 169.3° | 180.0° |
| O19 | C18 | C17 | H171 | 64.7° | 55.0° |
| O19 | C18 | C17 | H172 | 175.4° | 175.0° |
| O19 | C18 | H182 | H181 | 121.0° | 119.9° |
| O19 | C20 | C21 | C25 | 179.8° | 179.8° |
| O19 | C20 | C21 | C22 | 180.0° | 180.0° |
| O19 | C20 | C25 | C24 | 179.4° | 179.8° |
| O19 | C20 | C25 | N26 | 3.1° | 0.1° |
| O19 | C20 | C21 | H211 | 0.0° | 0.0° |
| C20 | O19 | C18 | H182 | 67.1° | 60.0° |
| C20 | O19 | C18 | H181 | 53.5° | 60.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C21 | C20 | C25 | C24 | 0.4° | 0.4° |
| C21 | C20 | C25 | N26 | 176.7° | 179.7° |
| C20 | C21 | C22 | H221 | 179.7° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C20 | C25 | 0.2° | 0.2° |
| C21 | C22 | C23 | H231 | 179.9° | 179.8° |
| C22 | C23 | C24 | H231 | 180.0° | 179.8° |
| C22 | C23 | C24 | C25 | 0.7° | 0.2° |
| C23 | C22 | C21 | H211 | 179.6° | 180.0° |
| C22 | C23 | C24 | H241 | 179.3° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.8° |
| C23 | C24 | C25 | N26 | 177.3° | 179.7° |
| C23 | C24 | C25 | C20 | 0.9° | 0.4° |
| C24 | C23 | C22 | H221 | 179.9° | 180.0° |
| C24 | C25 | N26 | C20 | 176.4° | 179.9° |
| C24 | C25 | N26 | C27 | 50.2° | 60.2° |
| C24 | C25 | N26 | C31 | 120.3° | 63.8° |
| C25 | C24 | C23 | H231 | 179.2° | 180.0° |
| C25 | N26 | C27 | C28 | 35.6° | 170.0° |
| C25 | N26 | C27 | C31 | 170.5° | 123.9° |
| C25 | N26 | C31 | C32 | 122.5° | 70.0° |
| N26 | C25 | C24 | H241 | 2.7° | 0.1° |
| C25 | N26 | C27 | H271 | 85.3° | 70.0° |
| C25 | N26 | C27 | H272 | 156.5° | 50.1° |
| C25 | N26 | C31 | H312 | 1.7° | 170.0° |
| C25 | N26 | C31 | H311 | 116.8° | 50.0° |
| C27 | C28 | O29 | O30 | 177.6° | 180.0° |
| C28 | C27 | N26 | H271 | 120.9° | 120.0° |
| C28 | C27 | N26 | H272 | 120.9° | 119.9° |
| C28 | C27 | N26 | C31 | 153.9° | 66.1° |
| C28 | C27 | H271 | H272 | 117.1° | 120.0° |
| C27 | C28 | O30 | H3 | 177.7° | 180.0° |
| O29 | C28 | C27 | N26 | 47.3° | 0.0° |
| O29 | C28 | C27 | H271 | 168.3° | 120.0° |
| O29 | C28 | C27 | H272 | 73.6° | 120.0° |
| O29 | C28 | O30 | H3 | 0.0° | 0.0° |
| O30 | C28 | C27 | N26 | 135.0° | 180.0° |
| O30 | C28 | C27 | H271 | 14.1° | 60.0° |
| O30 | C28 | C27 | H272 | 104.0° | 60.0° |
| C27 | N26 | C31 | C32 | 66.5° | 166.1° |
| C27 | N26 | C25 | C20 | 133.4° | 120.0° |
| N26 | C27 | H271 | H272 | 117.2° | 120.0° |
| C27 | N26 | C31 | H312 | 172.7° | 46.0° |
| C27 | N26 | C31 | H311 | 54.3° | 73.9° |
| N26 | C31 | C32 | H312 | 120.8° | 120.0° |
| N26 | C31 | C32 | H311 | 120.8° | 120.0° |
| N26 | C31 | C32 | O33 | 15.2° | 0.0° |
| N26 | C31 | C32 | O34 | 166.4° | 180.0° |
| C31 | N26 | C25 | C20 | 56.1° | 116.1° |
| C31 | N26 | C27 | H271 | 85.1° | 53.9° |
| C31 | N26 | C27 | H272 | 33.0° | 174.0° |
| N26 | C31 | H312 | H311 | 117.6° | 119.9° |
| C31 | C32 | O33 | O34 | 178.4° | 180.0° |
| C32 | C31 | H312 | H311 | 117.6° | 120.1° |
| C31 | C32 | O34 | H4 | 178.4° | 180.0° |
| O33 | C32 | C31 | H312 | 105.5° | 120.0° |
| O33 | C32 | C31 | H311 | 136.0° | 119.9° |
| O33 | C32 | O34 | H4 | 0.0° | 0.1° |
| O34 | C32 | C31 | H312 | 72.9° | 60.0° |
| O34 | C32 | C31 | H311 | 45.6° | 60.0° |
| C06 | C01 | C02 | H021 | 179.9° | 180.0° |
| C25 | C20 | C21 | H211 | 179.8° | 179.8° |
| C20 | C25 | C24 | H241 | 179.1° | 179.8° |
| H171 | C17 | C18 | H182 | 55.0° | 65.0° |
| H171 | C17 | C18 | H181 | 175.6° | 175.0° |
| H172 | C17 | C18 | H182 | 64.9° | 55.0° |
| H172 | C17 | C18 | H181 | 55.7° | 65.0° |
| H211 | C21 | C22 | H221 | 0.3° | 0.1° |
| H221 | C22 | C23 | H231 | 0.2° | 0.2° |
| H241 | C24 | C23 | H231 | 0.7° | 0.2° |
| H011 | C01 | C02 | H021 | 0.1° | 0.3° |
| H011 | C01 | C06 | H061 | 2.5° | 0.0° |
| H021 | C02 | C03 | H031 | 0.8° | 0.0° |
