A1JCR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.46Å | 1.45Å | |
| C03 | N02 | sing | 1.35Å | 1.45Å | |
| N05 | C04 | doub | 1.33Å | 1.32Å | Aromatic |
| C06 | N05 | sing | 1.32Å | 1.33Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | O09 | sing | 1.36Å | 1.40Å | |
| C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| F13 | C12 | sing | 1.35Å | 1.36Å | |
| C14 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | N15 | sing | 1.35Å | 1.45Å | |
| C18 | N17 | sing | 1.40Å | 1.45Å | |
| C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| CL22 | C21 | sing | 1.74Å | 1.78Å | |
| C23 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| F25 | C24 | sing | 1.40Å | 1.36Å | |
| F26 | C24 | sing | 1.40Å | 1.36Å | |
| F27 | C24 | sing | 1.40Å | 1.36Å | |
| C24 | C23 | sing | 1.51Å | 1.52Å | |
| C28 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| N17 | C16 | sing | 1.35Å | 1.46Å | |
| O29 | C16 | doub | 1.22Å | 1.18Å | |
| N15 | C14 | sing | 1.40Å | 1.45Å | |
| C30 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| O09 | C08 | sing | 1.36Å | 1.39Å | |
| C32 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.48Å | 1.53Å | |
| O33 | C03 | doub | 1.21Å | 1.18Å | |
| C04 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 119.3° | 120.0° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| C01 | N02 | H021 | 120.3° | 120.1° |
| N02 | C03 | C04 | 119.7° | 120.0° |
| N02 | C03 | O33 | 119.9° | 120.0° |
| C03 | N02 | H021 | 120.4° | 119.9° |
| C04 | N05 | C06 | 122.1° | 121.8° |
| N05 | C04 | C03 | 121.1° | 119.7° |
| N05 | C04 | C32 | 121.3° | 120.6° |
| N05 | C06 | C07 | 119.7° | 120.9° |
| N05 | C06 | H061 | 120.1° | 119.5° |
| C06 | C07 | C08 | 119.1° | 119.3° |
| C07 | C06 | H061 | 120.1° | 119.6° |
| C06 | C07 | H071 | 120.4° | 120.3° |
| C07 | C08 | O09 | 123.4° | 120.8° |
| C07 | C08 | C32 | 119.6° | 118.4° |
| C08 | C07 | H071 | 120.5° | 120.4° |
| O09 | C10 | C11 | 117.7° | 120.0° |
| C10 | O09 | C08 | 116.4° | 118.0° |
| O09 | C10 | C31 | 121.5° | 120.0° |
| C10 | C11 | C12 | 119.1° | 120.0° |
| C11 | C10 | C31 | 120.7° | 120.0° |
| C10 | C11 | H111 | 120.4° | 120.0° |
| C11 | C12 | F13 | 120.6° | 120.1° |
| C11 | C12 | C14 | 120.6° | 119.9° |
| C12 | C11 | H111 | 120.4° | 120.0° |
| F13 | C12 | C14 | 118.8° | 120.0° |
| C12 | C14 | N15 | 116.9° | 120.0° |
| C12 | C14 | C30 | 120.7° | 120.0° |
| N15 | C16 | N17 | 115.9° | 120.0° |
| N15 | C16 | O29 | 121.5° | 120.0° |
| C16 | N15 | C14 | 127.1° | 120.0° |
| C16 | N15 | H151 | 116.4° | 120.0° |
| N17 | C18 | C19 | 118.4° | 120.0° |
| C18 | N17 | C16 | 124.6° | 120.0° |
| N17 | C18 | C28 | 121.2° | 120.1° |
| C18 | N17 | H171 | 117.7° | 120.0° |
| C18 | C19 | C20 | 120.7° | 120.0° |
| C19 | C18 | C28 | 120.3° | 119.9° |
| C18 | C19 | H191 | 119.6° | 120.0° |
| C19 | C20 | C21 | 119.0° | 120.0° |
| C19 | C20 | H201 | 120.5° | 120.0° |
| C20 | C19 | H191 | 119.7° | 120.0° |
| C20 | C21 | CL22 | 119.5° | 119.9° |
| C20 | C21 | C23 | 120.2° | 120.1° |
| C21 | C20 | H201 | 120.5° | 120.0° |
| CL22 | C21 | C23 | 120.3° | 119.9° |
| C21 | C23 | C24 | 119.6° | 119.9° |
| C21 | C23 | C28 | 120.6° | 120.0° |
| F25 | C24 | F26 | 108.5° | 109.4° |
| F25 | C24 | F27 | 110.8° | 109.5° |
| F25 | C24 | C23 | 110.2° | 109.5° |
| F26 | C24 | F27 | 110.4° | 109.5° |
| F26 | C24 | C23 | 109.1° | 109.5° |
| F27 | C24 | C23 | 107.8° | 109.5° |
| C24 | C23 | C28 | 119.8° | 120.0° |
| C23 | C28 | C18 | 119.1° | 120.0° |
| C23 | C28 | H281 | 120.4° | 120.0° |
| N17 | C16 | O29 | 122.6° | 120.0° |
| C16 | N17 | H171 | 117.7° | 120.0° |
| N15 | C14 | C30 | 122.3° | 120.0° |
| C14 | N15 | H151 | 116.4° | 119.9° |
| C14 | C30 | C31 | 118.9° | 120.0° |
| C14 | C30 | H301 | 120.6° | 120.0° |
| C30 | C31 | C10 | 119.9° | 120.1° |
| C31 | C30 | H301 | 120.6° | 120.0° |
| C30 | C31 | H311 | 120.1° | 120.0° |
| O09 | C08 | C32 | 117.0° | 120.8° |
| C08 | C32 | C04 | 118.2° | 119.0° |
| C08 | C32 | H321 | 120.9° | 120.5° |
| C04 | C03 | O33 | 120.4° | 120.0° |
| C03 | C04 | C32 | 117.6° | 119.7° |
| C04 | C32 | H321 | 120.9° | 120.5° |
| C10 | C31 | H311 | 120.0° | 119.9° |
| C18 | C28 | H281 | 120.5° | 120.0° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H021 | 180.0° | 180.0° |
| C01 | N02 | C03 | C04 | 180.0° | 180.0° |
| C01 | N02 | C03 | O33 | 0.5° | 0.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C03 | C04 | N05 | 154.8° | 0.3° |
| N02 | C03 | C04 | O33 | 179.5° | 180.0° |
| N02 | C03 | C04 | C32 | 25.2° | 180.0° |
| C03 | N02 | C01 | H013 | 180.0° | 180.0° |
| C03 | N02 | C01 | H011 | 60.0° | 60.0° |
| C03 | N02 | C01 | H012 | 60.0° | 60.0° |
| C04 | N05 | C06 | C07 | 0.2° | 0.1° |
| N05 | C04 | C32 | C08 | 0.4° | 0.3° |
| N05 | C04 | C03 | C32 | 180.0° | 179.7° |
| N05 | C04 | C03 | O33 | 25.7° | 179.7° |
| C04 | N05 | C06 | H061 | 179.7° | 180.0° |
| N05 | C04 | C32 | H321 | 179.6° | 179.8° |
| N05 | C06 | C07 | H061 | 180.0° | 179.9° |
| N05 | C06 | C07 | C08 | 0.7° | 0.3° |
| C06 | N05 | C04 | C03 | 179.9° | 179.9° |
| C06 | N05 | C04 | C32 | 0.1° | 0.2° |
| N05 | C06 | C07 | H071 | 179.4° | 179.9° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C06 | C07 | C08 | O09 | 179.4° | 179.9° |
| C06 | C07 | C08 | C32 | 0.9° | 0.2° |
| C07 | C08 | O09 | C10 | 32.6° | 174.4° |
| C07 | C08 | O09 | C32 | 178.5° | 179.9° |
| C07 | C08 | C32 | C04 | 0.8° | 0.1° |
| C08 | C07 | C06 | H061 | 179.3° | 179.8° |
| C07 | C08 | C32 | H321 | 179.2° | 180.0° |
| O09 | C10 | C11 | C31 | 177.5° | 179.6° |
| O09 | C10 | C11 | C12 | 178.6° | 180.0° |
| O09 | C10 | C31 | C30 | 178.6° | 179.7° |
| C10 | O09 | C08 | C32 | 148.9° | 5.7° |
| O09 | C10 | C11 | H111 | 1.4° | 0.1° |
| O09 | C10 | C31 | H311 | 1.4° | 0.1° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | F13 | 179.5° | 180.0° |
| C10 | C11 | C12 | C14 | 0.4° | 0.1° |
| C11 | C10 | C31 | C30 | 1.2° | 0.6° |
| C11 | C10 | O09 | C08 | 122.7° | 66.6° |
| C11 | C10 | C31 | H311 | 178.8° | 179.7° |
| C11 | C12 | F13 | C14 | 179.0° | 180.0° |
| C11 | C12 | C14 | N15 | 178.0° | 180.0° |
| C11 | C12 | C14 | C30 | 1.9° | 0.1° |
| C12 | C11 | C10 | C31 | 1.1° | 0.3° |
| F13 | C12 | C14 | N15 | 3.0° | 0.0° |
| F13 | C12 | C14 | C30 | 179.0° | 179.9° |
| F13 | C12 | C11 | H111 | 0.5° | 0.0° |
| C12 | C14 | N15 | C16 | 150.2° | 145.5° |
| C12 | C14 | N15 | C30 | 176.0° | 179.9° |
| C12 | C14 | C30 | C31 | 1.9° | 0.3° |
| C14 | C12 | C11 | H111 | 179.6° | 180.0° |
| C12 | C14 | C30 | H301 | 178.1° | 180.0° |
| C12 | C14 | N15 | H151 | 29.8° | 34.6° |
| N15 | C16 | N17 | C18 | 178.7° | 174.3° |
| N15 | C16 | N17 | O29 | 179.3° | 179.9° |
| C16 | N15 | C14 | H151 | 180.0° | 180.0° |
| C16 | N15 | C14 | C30 | 33.9° | 34.5° |
| N15 | C16 | N17 | H171 | 1.3° | 5.8° |
| N17 | C18 | C19 | C28 | 178.9° | 179.5° |
| N17 | C18 | C19 | C20 | 179.5° | 180.0° |
| N17 | C18 | C28 | C23 | 179.8° | 179.9° |
| C18 | N17 | C16 | H171 | 180.0° | 180.0° |
| C18 | N17 | C16 | O29 | 0.5° | 5.7° |
| N17 | C18 | C28 | H281 | 0.2° | 0.2° |
| N17 | C18 | C19 | H191 | 0.5° | 0.1° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.2° |
| C19 | C18 | C28 | C23 | 0.9° | 0.5° |
| C19 | C18 | N17 | C16 | 140.6° | 35.0° |
| C18 | C19 | C20 | H201 | 179.8° | 180.0° |
| C19 | C18 | C28 | H281 | 179.1° | 179.8° |
| C19 | C18 | N17 | H171 | 39.4° | 145.1° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | CL22 | 179.9° | 180.0° |
| C19 | C20 | C21 | C23 | 0.2° | 0.0° |
| C20 | C19 | C18 | C28 | 0.5° | 0.5° |
| C20 | C21 | CL22 | C23 | 179.9° | 180.0° |
| C20 | C21 | C23 | C24 | 179.6° | 180.0° |
| C20 | C21 | C23 | C28 | 0.6° | 0.0° |
| C21 | C20 | C19 | H191 | 179.8° | 179.7° |
| CL22 | C21 | C23 | C24 | 0.5° | 0.0° |
| CL22 | C21 | C23 | C28 | 179.6° | 180.0° |
| CL22 | C21 | C20 | H201 | 0.1° | 0.3° |
| C21 | C23 | C24 | F25 | 74.0° | 180.0° |
| C21 | C23 | C24 | F26 | 167.0° | 60.1° |
| C21 | C23 | C24 | F27 | 47.0° | 60.0° |
| C21 | C23 | C24 | C28 | 179.1° | 179.9° |
| C21 | C23 | C28 | C18 | 0.9° | 0.3° |
| C23 | C21 | C20 | H201 | 179.8° | 179.7° |
| C21 | C23 | C28 | H281 | 179.1° | 180.0° |
| F25 | C24 | F26 | F27 | 121.6° | 120.0° |
| F25 | C24 | F26 | C23 | 120.1° | 120.0° |
| F25 | C24 | F27 | C23 | 120.6° | 120.0° |
| F25 | C24 | C23 | C28 | 107.0° | 0.0° |
| F26 | C24 | F27 | C23 | 119.1° | 120.0° |
| F26 | C24 | C23 | C28 | 12.1° | 120.0° |
| F27 | C24 | C23 | C28 | 132.0° | 120.0° |
| C24 | C23 | C28 | C18 | 180.0° | 179.7° |
| C24 | C23 | C28 | H281 | 0.1° | 0.0° |
| C23 | C28 | C18 | H281 | 180.0° | 179.7° |
| N17 | C16 | N15 | C14 | 177.7° | 175.7° |
| C16 | N17 | C18 | C28 | 40.4° | 145.5° |
| N17 | C16 | N15 | H151 | 2.3° | 4.3° |
| O29 | C16 | N15 | C14 | 3.0° | 4.2° |
| O29 | C16 | N15 | H151 | 177.0° | 175.8° |
| O29 | C16 | N17 | H171 | 179.5° | 174.3° |
| N15 | C14 | C30 | C31 | 177.7° | 179.7° |
| N15 | C14 | C30 | H301 | 2.3° | 0.1° |
| C14 | C30 | C31 | H301 | 180.0° | 179.6° |
| C14 | C30 | C31 | C10 | 0.3° | 0.6° |
| C14 | C30 | C31 | H311 | 179.7° | 179.7° |
| C30 | C14 | N15 | H151 | 146.2° | 145.5° |
| C30 | C31 | C10 | H311 | 180.0° | 179.7° |
| O09 | C08 | C32 | C04 | 179.3° | 179.8° |
| C08 | O09 | C10 | C31 | 59.7° | 113.7° |
| O09 | C08 | C07 | H071 | 0.6° | 0.1° |
| O09 | C08 | C32 | H321 | 0.7° | 0.1° |
| C08 | C32 | C04 | C03 | 179.7° | 180.0° |
| C08 | C32 | C04 | H321 | 180.0° | 180.0° |
| C32 | C08 | C07 | H071 | 179.1° | 180.0° |
| C03 | C04 | C32 | H321 | 0.3° | 0.1° |
| C04 | C03 | N02 | H021 | 0.0° | 0.0° |
| O33 | C03 | C04 | C32 | 154.2° | 0.0° |
| O33 | C03 | N02 | H021 | 179.5° | 180.0° |
| C31 | C10 | C11 | H111 | 178.9° | 179.7° |
| C10 | C31 | C30 | H301 | 179.7° | 179.7° |
| C28 | C18 | C19 | H191 | 179.5° | 179.4° |
| C28 | C18 | N17 | H171 | 139.6° | 34.5° |
| H201 | C20 | C19 | H191 | 0.2° | 0.1° |
| H013 | C01 | H011 | H012 | 119.9° | 120.0° |
| H013 | C01 | N02 | H021 | 0.0° | 0.0° |
| H011 | C01 | N02 | H021 | 120.0° | 120.0° |
| H012 | C01 | N02 | H021 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.7° | 0.0° |
| H301 | C30 | C31 | H311 | 0.3° | 0.1° |
