A1CJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.45Å | 1.40Å | |
| C03 | O02 | sing | 1.34Å | 1.40Å | |
| O04 | C03 | doub | 1.21Å | 1.19Å | |
| C05 | C03 | sing | 1.51Å | 1.52Å | |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| F08 | C07 | sing | 1.35Å | 1.36Å | |
| C09 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| O14 | C13 | sing | 1.43Å | 1.41Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| N15 | C12 | sing | 1.47Å | 1.44Å | |
| C16 | N15 | sing | 1.35Å | 1.45Å | |
| O17 | C16 | doub | 1.22Å | 1.17Å | |
| C18 | C16 | sing | 1.43Å | 1.50Å | |
| C19 | C18 | trip | 1.17Å | 1.17Å | |
| C20 | C19 | sing | 1.43Å | 1.51Å | |
| C21 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | N25 | sing | 1.35Å | 1.44Å | |
| O27 | C26 | doub | 1.21Å | 1.19Å | |
| C28 | C26 | sing | 1.48Å | 1.52Å | |
| N29 | C28 | doub | 1.31Å | 1.34Å | Aromatic |
| O30 | N29 | sing | 1.21Å | 1.37Å | Aromatic |
| C31 | O30 | sing | 1.34Å | 1.33Å | Aromatic |
| C32 | C31 | sing | 1.51Å | 1.53Å | |
| C33 | C31 | doub | 1.35Å | 1.37Å | Aromatic |
| N25 | C24 | sing | 1.40Å | 1.45Å | |
| C34 | C24 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C35 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| F37 | C36 | sing | 1.35Å | 1.37Å | |
| C06 | C36 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C34 | sing | 1.40Å | 1.38Å | Aromatic |
| C28 | C33 | sing | 1.42Å | 1.41Å | Aromatic |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N25 | H251 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 117.2° | 117.0° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C03 | O04 | 121.7° | 120.1° |
| O02 | C03 | C05 | 119.5° | 120.0° |
| O04 | C03 | C05 | 118.8° | 120.0° |
| C03 | C05 | C06 | 113.2° | 109.5° |
| C03 | C05 | H051 | 108.6° | 109.5° |
| C03 | C05 | H052 | 108.5° | 109.5° |
| C05 | C06 | C07 | 121.2° | 120.0° |
| C05 | C06 | C36 | 118.4° | 120.0° |
| C06 | C05 | H051 | 108.5° | 109.4° |
| C06 | C05 | H052 | 108.6° | 109.4° |
| C06 | C07 | F08 | 119.1° | 120.0° |
| C06 | C07 | C09 | 120.6° | 120.0° |
| C07 | C06 | C36 | 120.3° | 120.0° |
| F08 | C07 | C09 | 120.2° | 120.0° |
| C07 | C09 | C10 | 118.8° | 120.1° |
| C07 | C09 | H091 | 120.6° | 120.0° |
| C09 | C10 | C11 | 119.2° | 120.0° |
| C09 | C10 | C35 | 120.7° | 120.1° |
| C10 | C09 | H091 | 120.6° | 120.0° |
| C11 | C12 | C13 | 108.5° | 109.5° |
| C11 | C12 | N15 | 109.1° | 109.5° |
| C12 | C11 | C10 | 112.0° | 109.5° |
| C12 | C11 | H111 | 108.8° | 109.4° |
| C12 | C11 | H112 | 108.8° | 109.4° |
| C11 | C12 | H121 | 109.6° | 109.5° |
| O14 | C13 | C12 | 109.2° | 109.5° |
| O14 | C13 | H132 | 109.5° | 109.5° |
| O14 | C13 | H131 | 109.5° | 109.4° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| C13 | C12 | N15 | 109.1° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H131 | 109.5° | 109.5° |
| C13 | C12 | H121 | 109.6° | 109.4° |
| C12 | N15 | C16 | 119.1° | 120.0° |
| N15 | C12 | H121 | 110.9° | 109.4° |
| C12 | N15 | H151 | 120.5° | 120.0° |
| N15 | C16 | O17 | 122.5° | 120.0° |
| N15 | C16 | C18 | 120.6° | 120.0° |
| C16 | N15 | H151 | 120.5° | 120.0° |
| O17 | C16 | C18 | 116.9° | 120.0° |
| C16 | C18 | C19 | 172.0° | 180.0° |
| C18 | C19 | C20 | 171.7° | 180.0° |
| C19 | C20 | C21 | 116.3° | 120.2° |
| C19 | C20 | C34 | 121.6° | 120.1° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C21 | C20 | C34 | 122.1° | 119.7° |
| C20 | C21 | H211 | 120.0° | 120.0° |
| C21 | C22 | C23 | 118.7° | 120.3° |
| C22 | C21 | H211 | 120.0° | 120.0° |
| C21 | C22 | H221 | 120.6° | 119.8° |
| C22 | C23 | C24 | 120.5° | 120.3° |
| C23 | C22 | H221 | 120.6° | 119.9° |
| C22 | C23 | H231 | 119.7° | 119.8° |
| C23 | C24 | N25 | 115.1° | 120.0° |
| C23 | C24 | C34 | 121.5° | 120.0° |
| C24 | C23 | H231 | 119.8° | 119.9° |
| N25 | C26 | O27 | 124.0° | 120.0° |
| N25 | C26 | C28 | 112.1° | 120.0° |
| C26 | N25 | C24 | 124.3° | 120.0° |
| C26 | N25 | H251 | 117.8° | 120.0° |
| O27 | C26 | C28 | 123.8° | 120.0° |
| C26 | C28 | N29 | 126.9° | 126.9° |
| C26 | C28 | C33 | 124.6° | 126.9° |
| C28 | N29 | O30 | 106.1° | 111.5° |
| N29 | C28 | C33 | 108.2° | 106.1° |
| N29 | O30 | C31 | 111.7° | 111.8° |
| O30 | C31 | C32 | 126.7° | 126.7° |
| O30 | C31 | C33 | 106.6° | 106.6° |
| C32 | C31 | C33 | 126.7° | 126.7° |
| C31 | C32 | H322 | 109.5° | 109.5° |
| C31 | C32 | H323 | 109.4° | 109.4° |
| C31 | C32 | H321 | 109.5° | 109.4° |
| C31 | C33 | C28 | 107.3° | 103.9° |
| C31 | C33 | H331 | 126.4° | 128.0° |
| N25 | C24 | C34 | 123.4° | 120.0° |
| C24 | N25 | H251 | 117.9° | 120.0° |
| C24 | C34 | C20 | 117.1° | 119.7° |
| C24 | C34 | H341 | 121.4° | 120.1° |
| C11 | C10 | C35 | 120.1° | 120.0° |
| C10 | C11 | H111 | 108.9° | 109.5° |
| C10 | C11 | H112 | 108.8° | 109.5° |
| C10 | C35 | C36 | 119.9° | 120.0° |
| C10 | C35 | H351 | 120.0° | 120.0° |
| C35 | C36 | F37 | 121.1° | 120.0° |
| C35 | C36 | C06 | 119.6° | 120.0° |
| C36 | C35 | H351 | 120.1° | 120.0° |
| F37 | C36 | C06 | 119.3° | 120.0° |
| C20 | C34 | H341 | 121.4° | 120.1° |
| C28 | C33 | H331 | 126.3° | 128.1° |
| H051 | C05 | H052 | 109.4° | 109.4° |
| H132 | C13 | H131 | 109.5° | 109.4° |
| H322 | C32 | H323 | 109.4° | 109.5° |
| H322 | C32 | H321 | 109.5° | 109.4° |
| H323 | C32 | H321 | 109.5° | 109.6° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | O04 | 33.3° | 0.1° |
| C01 | O02 | C03 | C05 | 147.9° | 180.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| O02 | C01 | H012 | H011 | 120.0° | 120.1° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| O02 | C03 | O04 | C05 | 178.8° | 179.9° |
| O02 | C03 | C05 | C06 | 25.1° | 180.0° |
| O02 | C03 | C05 | H051 | 145.7° | 60.0° |
| O02 | C03 | C05 | H052 | 95.5° | 60.0° |
| C03 | O02 | C01 | H012 | 180.0° | 180.0° |
| C03 | O02 | C01 | H013 | 60.0° | 60.1° |
| C03 | O02 | C01 | H011 | 60.0° | 59.9° |
| O04 | C03 | C05 | C06 | 156.0° | 0.1° |
| O04 | C03 | C05 | H051 | 35.5° | 120.0° |
| O04 | C03 | C05 | H052 | 83.4° | 119.9° |
| C03 | C05 | C06 | H051 | 120.6° | 120.0° |
| C03 | C05 | C06 | H052 | 120.6° | 120.1° |
| C03 | C05 | C06 | C07 | 91.4° | 89.7° |
| C03 | C05 | C06 | C36 | 89.6° | 90.0° |
| C03 | C05 | H051 | H052 | 118.3° | 120.1° |
| C05 | C06 | C07 | C36 | 179.0° | 179.7° |
| C05 | C06 | C07 | F08 | 1.2° | 0.1° |
| C05 | C06 | C07 | C09 | 179.4° | 179.9° |
| C05 | C06 | C36 | C35 | 179.5° | 179.9° |
| C05 | C06 | C36 | F37 | 0.7° | 0.0° |
| C06 | C05 | H051 | H052 | 118.3° | 119.9° |
| C06 | C07 | F08 | C09 | 179.4° | 180.0° |
| C06 | C07 | C09 | C10 | 0.0° | 0.0° |
| C07 | C06 | C36 | C35 | 0.4° | 0.2° |
| C07 | C06 | C36 | F37 | 179.7° | 179.7° |
| C07 | C06 | C05 | H051 | 148.1° | 30.3° |
| C07 | C06 | C05 | H052 | 29.2° | 150.3° |
| C06 | C07 | C09 | H091 | 180.0° | 180.0° |
| F08 | C07 | C09 | C10 | 179.4° | 180.0° |
| F08 | C07 | C06 | C36 | 179.7° | 179.7° |
| F08 | C07 | C09 | H091 | 0.7° | 0.0° |
| C07 | C09 | C10 | H091 | 180.0° | 180.0° |
| C07 | C09 | C10 | C11 | 179.9° | 180.0° |
| C07 | C09 | C10 | C35 | 0.3° | 0.2° |
| C09 | C07 | C06 | C36 | 0.4° | 0.2° |
| C09 | C10 | C11 | C12 | 88.9° | 90.0° |
| C09 | C10 | C11 | C35 | 179.8° | 179.8° |
| C09 | C10 | C35 | C36 | 0.3° | 0.2° |
| C09 | C10 | C11 | H111 | 150.7° | 150.0° |
| C09 | C10 | C11 | H112 | 31.5° | 29.9° |
| C09 | C10 | C35 | H351 | 179.7° | 180.0° |
| C11 | C12 | C13 | O14 | 170.5° | 55.0° |
| C11 | C12 | C13 | N15 | 118.7° | 120.1° |
| C11 | C12 | C13 | H121 | 119.7° | 120.0° |
| C11 | C12 | N15 | H121 | 120.8° | 120.0° |
| C11 | C12 | N15 | C16 | 155.3° | 155.0° |
| C12 | C11 | C10 | H111 | 120.4° | 120.0° |
| C12 | C11 | C10 | H112 | 120.4° | 119.9° |
| C12 | C11 | C10 | C35 | 91.0° | 89.8° |
| C11 | C12 | C13 | H132 | 50.5° | 65.0° |
| C11 | C12 | C13 | H131 | 69.6° | 175.0° |
| C12 | C11 | H111 | H112 | 118.8° | 120.0° |
| C11 | C12 | N15 | H151 | 24.6° | 25.0° |
| O14 | C13 | C12 | H132 | 120.0° | 120.0° |
| O14 | C13 | C12 | H131 | 119.9° | 120.0° |
| O14 | C13 | C12 | N15 | 51.7° | 65.0° |
| O14 | C13 | H132 | H131 | 120.1° | 119.9° |
| O14 | C13 | C12 | H121 | 69.8° | 175.1° |
| C13 | C12 | N15 | H121 | 120.8° | 119.9° |
| C13 | C12 | N15 | C16 | 86.3° | 85.0° |
| C13 | C12 | C11 | C10 | 172.3° | 175.0° |
| C12 | C13 | H132 | H131 | 120.1° | 120.1° |
| C12 | C13 | O14 | H141 | 4.4° | 180.0° |
| C13 | C12 | C11 | H111 | 67.3° | 55.0° |
| C13 | C12 | C11 | H112 | 51.9° | 65.1° |
| C13 | C12 | N15 | H151 | 93.8° | 95.1° |
| C12 | N15 | C16 | H151 | 180.0° | 179.9° |
| C12 | N15 | C16 | O17 | 0.5° | 0.0° |
| C12 | N15 | C16 | C18 | 178.6° | 180.0° |
| N15 | C12 | C11 | C10 | 69.0° | 65.0° |
| N15 | C12 | C13 | H132 | 68.2° | 174.9° |
| N15 | C12 | C13 | H131 | 171.7° | 54.9° |
| N15 | C12 | C11 | H111 | 51.4° | 175.0° |
| N15 | C12 | C11 | H112 | 170.7° | 55.0° |
| N15 | C16 | O17 | C18 | 178.2° | 180.0° |
| N15 | C16 | C18 | C19 | 165.7° | 45.9° |
| C16 | N15 | C12 | H121 | 34.5° | 34.9° |
| O17 | C16 | C18 | C19 | 12.5° | 134.2° |
| O17 | C16 | N15 | H151 | 179.6° | 179.9° |
| C16 | C18 | C19 | C20 | 18.1° | 6.4° |
| C18 | C16 | N15 | H151 | 1.4° | 0.0° |
| C18 | C19 | C20 | C21 | 3.2° | 52.6° |
| C18 | C19 | C20 | C34 | 177.0° | 127.7° |
| C19 | C20 | C21 | C34 | 179.8° | 179.7° |
| C19 | C20 | C21 | C22 | 179.4° | 180.0° |
| C19 | C20 | C34 | C24 | 179.8° | 179.7° |
| C19 | C20 | C21 | H211 | 0.6° | 0.1° |
| C19 | C20 | C34 | H341 | 0.2° | 0.1° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.6° | 0.0° |
| C21 | C20 | C34 | C24 | 0.4° | 0.6° |
| C20 | C21 | C22 | H221 | 179.5° | 180.0° |
| C21 | C20 | C34 | H341 | 179.6° | 179.8° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C20 | C34 | 0.4° | 0.3° |
| C21 | C22 | C23 | H231 | 179.8° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | N25 | 179.7° | 180.0° |
| C22 | C23 | C24 | C34 | 1.0° | 0.3° |
| C23 | C22 | C21 | H211 | 179.5° | 180.0° |
| C23 | C24 | N25 | C26 | 139.3° | 144.9° |
| C23 | C24 | N25 | C34 | 178.6° | 179.7° |
| C23 | C24 | C34 | C20 | 1.1° | 0.6° |
| C24 | C23 | C22 | H221 | 179.8° | 179.9° |
| C23 | C24 | C34 | H341 | 178.9° | 179.7° |
| C23 | C24 | N25 | H251 | 40.7° | 35.0° |
| N25 | C26 | O27 | C28 | 177.3° | 179.9° |
| N25 | C26 | C28 | N29 | 169.4° | 0.4° |
| C26 | N25 | C24 | H251 | 180.0° | 179.9° |
| C26 | N25 | C24 | C34 | 39.3° | 35.4° |
| N25 | C26 | C28 | C33 | 3.8° | 180.0° |
| O27 | C26 | C28 | N29 | 8.2° | 179.7° |
| O27 | C26 | N25 | C24 | 1.6° | 4.7° |
| O27 | C26 | C28 | C33 | 178.6° | 0.0° |
| O27 | C26 | N25 | H251 | 178.4° | 175.4° |
| C26 | C28 | N29 | C33 | 174.2° | 179.7° |
| C26 | C28 | N29 | O30 | 176.9° | 180.0° |
| C26 | C28 | C33 | C31 | 176.9° | 179.9° |
| C28 | C26 | N25 | C24 | 176.0° | 175.4° |
| C26 | C28 | C33 | H331 | 3.1° | 0.1° |
| C28 | C26 | N25 | H251 | 4.0° | 4.5° |
| C28 | N29 | O30 | C31 | 2.0° | 0.1° |
| N29 | C28 | C33 | C31 | 2.5° | 0.2° |
| N29 | C28 | C33 | H331 | 177.5° | 179.8° |
| N29 | O30 | C31 | C32 | 179.9° | 180.0° |
| N29 | O30 | C31 | C33 | 0.4° | 0.0° |
| O30 | N29 | C28 | C33 | 2.7° | 0.2° |
| O30 | C31 | C32 | C33 | 179.4° | 180.0° |
| O30 | C31 | C33 | C28 | 1.3° | 0.1° |
| O30 | C31 | C32 | H322 | 0.0° | 0.1° |
| O30 | C31 | C32 | H323 | 120.0° | 119.9° |
| O30 | C31 | C32 | H321 | 120.0° | 120.0° |
| O30 | C31 | C33 | H331 | 178.7° | 179.9° |
| C32 | C31 | C33 | C28 | 178.2° | 179.9° |
| C31 | C32 | H322 | H323 | 120.0° | 120.0° |
| C31 | C32 | H322 | H321 | 120.0° | 119.9° |
| C31 | C32 | H323 | H321 | 120.0° | 120.0° |
| C32 | C31 | C33 | H331 | 1.8° | 0.1° |
| C31 | C33 | C28 | H331 | 180.0° | 180.0° |
| C33 | C31 | C32 | H322 | 179.4° | 180.0° |
| C33 | C31 | C32 | H323 | 60.7° | 60.0° |
| C33 | C31 | C32 | H321 | 59.3° | 60.0° |
| N25 | C24 | C34 | C20 | 179.7° | 179.7° |
| N25 | C24 | C23 | H231 | 0.3° | 0.1° |
| N25 | C24 | C34 | H341 | 0.3° | 0.1° |
| C24 | C34 | C20 | H341 | 180.0° | 179.7° |
| C34 | C24 | C23 | H231 | 179.0° | 179.7° |
| C34 | C24 | N25 | H251 | 140.7° | 144.7° |
| C11 | C10 | C35 | C36 | 179.9° | 180.0° |
| C11 | C10 | C09 | H091 | 0.2° | 0.0° |
| C10 | C11 | H111 | H112 | 118.8° | 120.0° |
| C10 | C11 | C12 | H121 | 52.6° | 55.0° |
| C11 | C10 | C35 | H351 | 0.1° | 0.2° |
| C10 | C35 | C36 | H351 | 180.0° | 179.8° |
| C10 | C35 | C36 | F37 | 180.0° | 179.9° |
| C10 | C35 | C36 | C06 | 0.1° | 0.0° |
| C35 | C10 | C09 | H091 | 179.7° | 179.8° |
| C35 | C10 | C11 | H111 | 29.4° | 30.2° |
| C35 | C10 | C11 | H112 | 148.7° | 150.3° |
| C35 | C36 | F37 | C06 | 179.8° | 179.9° |
| F37 | C36 | C35 | H351 | 0.0° | 0.3° |
| C36 | C06 | C05 | H051 | 31.0° | 150.0° |
| C36 | C06 | C05 | H052 | 149.8° | 30.1° |
| C06 | C36 | C35 | H351 | 179.9° | 179.8° |
| C34 | C20 | C21 | H211 | 179.6° | 179.8° |
| H132 | C13 | O14 | H141 | 124.3° | 60.0° |
| H132 | C13 | C12 | H121 | 170.2° | 55.0° |
| H131 | C13 | O14 | H141 | 115.6° | 60.0° |
| H131 | C13 | C12 | H121 | 50.1° | 65.0° |
| H211 | C21 | C22 | H221 | 0.5° | 0.0° |
| H221 | C22 | C23 | H231 | 0.2° | 0.0° |
| H322 | C32 | H323 | H321 | 120.0° | 120.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 173.0° | 65.0° |
| H112 | C11 | C12 | H121 | 67.7° | 175.0° |
| H121 | C12 | N15 | H151 | 145.5° | 145.0° |
