XJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C03 | C02 | sing | 1.53Å | 1.58Å | |
| C04 | C03 | sing | 1.53Å | 1.56Å | |
| C05 | C04 | sing | 1.53Å | 1.59Å | |
| C06 | C05 | sing | 1.53Å | 1.56Å | |
| O08 | C07 | sing | 1.45Å | 1.43Å | |
| C09 | O08 | sing | 1.35Å | 1.42Å | |
| C11 | N10 | sing | 1.40Å | 1.50Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N10 | C09 | sing | 1.35Å | 1.50Å | |
| O17 | C09 | doub | 1.22Å | 1.18Å | |
| C07 | C06 | sing | 1.53Å | 1.58Å | |
| C18 | C06 | sing | 1.53Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| N21 | C20 | sing | 1.47Å | 1.53Å | |
| C01 | C06 | sing | 1.53Å | 1.57Å | |
| C01 | N21 | sing | 1.47Å | 1.48Å | |
| C11 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | 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 | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 108.8° | 109.4° |
| C02 | C01 | C06 | 112.0° | 109.4° |
| C02 | C01 | N21 | 112.5° | 109.7° |
| C02 | C01 | H011 | 106.1° | 109.3° |
| C01 | C02 | H022 | 109.6° | 109.5° |
| C01 | C02 | H021 | 109.6° | 109.5° |
| C02 | C03 | C04 | 111.4° | 109.6° |
| C03 | C02 | H022 | 109.6° | 109.5° |
| C03 | C02 | H021 | 109.6° | 109.5° |
| C02 | C03 | H031 | 109.0° | 109.5° |
| C02 | C03 | H032 | 109.0° | 109.4° |
| C03 | C04 | C05 | 114.8° | 109.6° |
| C04 | C03 | H031 | 109.0° | 109.6° |
| C04 | C03 | H032 | 109.0° | 109.4° |
| C03 | C04 | H042 | 108.1° | 109.4° |
| C03 | C04 | H041 | 108.1° | 109.5° |
| C04 | C05 | C06 | 115.4° | 109.4° |
| C05 | C04 | H042 | 108.1° | 109.5° |
| C05 | C04 | H041 | 108.1° | 109.5° |
| C04 | C05 | H051 | 108.0° | 109.5° |
| C04 | C05 | H052 | 108.0° | 109.5° |
| C05 | C06 | C07 | 110.0° | 109.5° |
| C05 | C06 | C18 | 109.2° | 109.6° |
| C05 | C06 | C01 | 110.1° | 109.4° |
| C06 | C05 | H051 | 107.9° | 109.5° |
| C06 | C05 | H052 | 108.0° | 109.5° |
| C07 | O08 | C09 | 115.6° | 117.0° |
| O08 | C07 | C06 | 109.8° | 109.5° |
| O08 | C07 | H072 | 109.4° | 109.5° |
| O08 | C07 | H071 | 109.4° | 109.5° |
| O08 | C09 | N10 | 118.9° | 120.0° |
| O08 | C09 | O17 | 120.3° | 120.0° |
| N10 | C11 | C12 | 119.7° | 120.1° |
| C11 | N10 | C09 | 122.3° | 120.0° |
| N10 | C11 | C16 | 120.3° | 120.1° |
| C11 | N10 | H101 | 118.8° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C12 | C11 | C16 | 119.9° | 119.8° |
| C11 | C12 | H121 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C12 | C13 | H131 | 120.2° | 120.0° |
| C13 | C12 | H121 | 119.8° | 120.0° |
| C13 | C14 | C15 | 119.8° | 120.2° |
| C14 | C13 | H131 | 120.1° | 120.0° |
| C13 | C14 | H141 | 120.1° | 119.9° |
| C14 | C15 | C16 | 120.7° | 120.1° |
| C14 | C15 | H151 | 119.7° | 120.0° |
| C15 | C14 | H141 | 120.1° | 119.9° |
| C15 | C16 | C11 | 119.6° | 119.9° |
| C16 | C15 | H151 | 119.6° | 119.9° |
| C15 | C16 | H161 | 120.2° | 120.1° |
| N10 | C09 | O17 | 120.8° | 120.0° |
| C09 | N10 | H101 | 118.8° | 120.0° |
| C07 | C06 | C18 | 106.2° | 109.5° |
| C07 | C06 | C01 | 108.7° | 109.5° |
| C06 | C07 | H072 | 109.4° | 109.5° |
| C06 | C07 | H071 | 109.4° | 109.5° |
| C06 | C18 | C19 | 114.4° | 109.1° |
| C18 | C06 | C01 | 112.6° | 109.3° |
| C06 | C18 | H181 | 108.2° | 109.5° |
| C06 | C18 | H182 | 108.3° | 109.5° |
| C18 | C19 | C20 | 113.3° | 109.4° |
| C19 | C18 | H181 | 108.2° | 109.6° |
| C19 | C18 | H182 | 108.2° | 109.6° |
| C18 | C19 | H192 | 108.5° | 109.5° |
| C18 | C19 | H191 | 108.5° | 109.5° |
| C19 | C20 | N21 | 109.8° | 109.6° |
| C19 | C20 | H202 | 109.4° | 109.5° |
| C19 | C20 | H201 | 109.4° | 109.4° |
| C20 | C19 | H192 | 108.5° | 109.5° |
| C20 | C19 | H191 | 108.5° | 109.5° |
| C20 | N21 | C01 | 106.9° | 111.1° |
| N21 | C20 | H202 | 109.4° | 109.4° |
| N21 | C20 | H201 | 109.4° | 109.5° |
| C20 | N21 | H211 | 110.1° | 111.0° |
| C06 | C01 | N21 | 112.8° | 109.5° |
| C06 | C01 | H011 | 105.9° | 109.5° |
| N21 | C01 | H011 | 106.9° | 109.4° |
| C01 | N21 | H211 | 110.1° | 111.0° |
| C11 | C16 | H161 | 120.2° | 120.0° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.4° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.6° |
| H192 | C19 | H191 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H022 | 119.9° | 119.9° |
| C01 | C02 | C03 | H021 | 119.9° | 120.1° |
| C01 | C02 | C03 | C04 | 57.1° | 59.8° |
| C02 | C01 | C06 | C05 | 57.6° | 60.4° |
| C02 | C01 | C06 | C07 | 62.9° | 59.7° |
| C02 | C01 | C06 | C18 | 179.6° | 179.7° |
| C02 | C01 | N21 | C20 | 169.4° | 178.1° |
| C02 | C01 | C06 | N21 | 128.2° | 120.3° |
| C02 | C01 | C06 | H011 | 115.3° | 119.8° |
| C02 | C01 | N21 | H011 | 116.1° | 119.9° |
| C01 | C02 | H022 | H021 | 120.3° | 120.1° |
| C01 | C02 | C03 | H031 | 177.3° | 180.0° |
| C01 | C02 | C03 | H032 | 63.2° | 60.1° |
| C02 | C01 | N21 | H211 | 71.0° | 57.9° |
| C02 | C03 | C04 | H031 | 120.3° | 120.1° |
| C02 | C03 | C04 | H032 | 120.3° | 119.9° |
| C02 | C03 | C04 | C05 | 46.2° | 59.8° |
| C03 | C02 | C01 | C06 | 64.0° | 60.1° |
| C03 | C02 | C01 | N21 | 167.7° | 179.8° |
| C03 | C02 | C01 | H011 | 51.1° | 59.8° |
| C03 | C02 | H022 | H021 | 120.3° | 120.0° |
| C02 | C03 | H031 | H032 | 119.1° | 119.9° |
| C02 | C03 | C04 | H042 | 74.6° | 60.2° |
| C02 | C03 | C04 | H041 | 166.9° | 179.9° |
| C03 | C04 | C05 | H042 | 120.7° | 120.0° |
| C03 | C04 | C05 | H041 | 120.8° | 120.1° |
| C03 | C04 | C05 | C06 | 41.2° | 59.9° |
| C04 | C03 | C02 | H022 | 62.8° | 60.1° |
| C04 | C03 | C02 | H021 | 176.9° | 179.9° |
| C04 | C03 | H031 | H032 | 119.1° | 120.0° |
| C03 | C04 | H042 | H041 | 117.6° | 119.9° |
| C03 | C04 | C05 | H051 | 162.0° | 179.9° |
| C03 | C04 | C05 | H052 | 79.7° | 60.1° |
| C04 | C05 | C06 | H051 | 120.9° | 120.0° |
| C04 | C05 | C06 | H052 | 120.9° | 119.9° |
| C04 | C05 | C06 | C07 | 74.7° | 59.9° |
| C04 | C05 | C06 | C18 | 169.1° | 179.9° |
| C04 | C05 | C06 | C01 | 45.0° | 60.2° |
| C05 | C04 | C03 | H031 | 166.5° | 179.9° |
| C05 | C04 | C03 | H032 | 74.1° | 60.1° |
| C05 | C04 | H042 | H041 | 117.6° | 120.0° |
| C04 | C05 | H051 | H052 | 117.3° | 120.0° |
| C05 | C06 | C07 | O08 | 43.8° | 60.0° |
| C05 | C06 | C07 | C18 | 118.0° | 120.2° |
| C05 | C06 | C07 | C01 | 120.6° | 120.0° |
| C05 | C06 | C18 | C01 | 122.6° | 119.9° |
| C05 | C06 | C18 | C19 | 163.4° | 177.6° |
| C05 | C06 | C01 | N21 | 174.2° | 179.4° |
| C05 | C06 | C01 | H011 | 57.7° | 59.4° |
| C06 | C05 | C04 | H042 | 79.6° | 60.1° |
| C06 | C05 | C04 | H041 | 162.0° | 180.0° |
| C06 | C05 | H051 | H052 | 117.2° | 120.1° |
| C05 | C06 | C07 | H072 | 163.9° | 180.0° |
| C05 | C06 | C07 | H071 | 76.2° | 60.0° |
| C05 | C06 | C18 | H181 | 75.9° | 62.4° |
| C05 | C06 | C18 | H182 | 42.7° | 57.7° |
| C07 | O08 | C09 | N10 | 143.2° | 180.0° |
| C07 | O08 | C09 | O17 | 36.5° | 0.0° |
| O08 | C07 | C06 | H072 | 120.0° | 120.0° |
| O08 | C07 | C06 | H071 | 120.0° | 120.0° |
| O08 | C07 | C06 | C18 | 161.9° | 60.2° |
| O08 | C07 | C06 | C01 | 76.7° | 180.0° |
| O08 | C07 | H072 | H071 | 119.9° | 120.0° |
| O08 | C09 | N10 | C11 | 137.5° | 174.7° |
| O08 | C09 | N10 | O17 | 179.7° | 180.0° |
| C09 | O08 | C07 | C06 | 168.2° | 180.0° |
| C09 | O08 | C07 | H072 | 48.2° | 60.0° |
| C09 | O08 | C07 | H071 | 71.7° | 60.0° |
| O08 | C09 | N10 | H101 | 42.5° | 5.3° |
| N10 | C11 | C12 | C16 | 179.9° | 179.5° |
| N10 | C11 | C12 | C13 | 180.0° | 180.0° |
| N10 | C11 | C16 | C15 | 179.9° | 180.0° |
| C11 | N10 | C09 | H101 | 180.0° | 180.0° |
| C11 | N10 | C09 | O17 | 42.9° | 5.3° |
| N10 | C11 | C12 | H121 | 0.0° | 0.0° |
| N10 | C11 | C16 | H161 | 0.1° | 0.1° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.2° |
| C12 | C11 | C16 | C15 | 0.0° | 0.5° |
| C12 | C11 | N10 | C09 | 174.3° | 33.6° |
| C11 | C12 | C13 | H131 | 179.8° | 180.0° |
| C12 | C11 | C16 | H161 | 180.0° | 179.4° |
| C12 | C11 | N10 | H101 | 5.7° | 146.4° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | C11 | C16 | 0.0° | 0.5° |
| C12 | C13 | C14 | H141 | 179.8° | 180.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| C14 | C13 | C12 | H121 | 179.9° | 179.8° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.0° | 0.2° |
| C15 | C14 | C13 | H131 | 179.8° | 179.7° |
| C14 | C15 | C16 | H161 | 180.0° | 179.7° |
| C15 | C16 | C11 | H161 | 180.0° | 179.9° |
| C16 | C15 | C14 | H141 | 179.9° | 180.0° |
| C09 | N10 | C11 | C16 | 5.7° | 146.9° |
| O17 | C09 | N10 | H101 | 137.1° | 174.7° |
| C07 | C06 | C18 | C01 | 118.9° | 120.0° |
| C07 | C06 | C18 | C19 | 78.0° | 62.2° |
| C07 | C06 | C01 | N21 | 65.2° | 60.6° |
| C07 | C06 | C01 | H011 | 178.2° | 179.5° |
| C07 | C06 | C05 | H051 | 46.2° | 60.1° |
| C07 | C06 | C05 | H052 | 164.4° | 179.8° |
| C06 | C07 | H072 | H071 | 119.9° | 120.0° |
| C07 | C06 | C18 | H181 | 42.7° | 57.7° |
| C07 | C06 | C18 | H182 | 161.2° | 177.8° |
| C06 | C18 | C19 | H181 | 120.7° | 119.9° |
| C06 | C18 | C19 | H182 | 120.7° | 119.9° |
| C06 | C18 | C19 | C20 | 43.6° | 57.6° |
| C18 | C06 | C01 | N21 | 52.2° | 59.4° |
| C18 | C06 | C01 | H011 | 64.4° | 60.5° |
| C18 | C06 | C05 | H051 | 70.0° | 60.1° |
| C18 | C06 | C05 | H052 | 48.2° | 60.0° |
| C18 | C06 | C07 | H072 | 78.1° | 59.8° |
| C18 | C06 | C07 | H071 | 41.8° | 179.8° |
| C06 | C18 | H181 | H182 | 117.8° | 120.1° |
| C06 | C18 | C19 | H192 | 76.9° | 177.6° |
| C06 | C18 | C19 | H191 | 164.2° | 62.4° |
| C18 | C19 | C20 | H192 | 120.6° | 120.0° |
| C18 | C19 | C20 | H191 | 120.6° | 120.0° |
| C18 | C19 | C20 | N21 | 54.8° | 59.1° |
| C19 | C18 | C06 | C01 | 40.8° | 57.7° |
| C18 | C19 | C20 | H202 | 174.9° | 179.1° |
| C18 | C19 | C20 | H201 | 65.3° | 60.9° |
| C19 | C18 | H181 | H182 | 117.7° | 120.2° |
| C18 | C19 | H192 | H191 | 118.2° | 120.0° |
| C19 | C20 | N21 | H202 | 120.1° | 120.1° |
| C19 | C20 | N21 | H201 | 120.1° | 120.0° |
| C19 | C20 | N21 | C01 | 63.5° | 61.6° |
| C19 | C20 | H202 | H201 | 119.8° | 119.9° |
| C20 | C19 | C18 | H181 | 164.3° | 177.5° |
| C20 | C19 | C18 | H182 | 77.1° | 62.3° |
| C20 | C19 | H192 | H191 | 118.3° | 120.1° |
| C19 | C20 | N21 | H211 | 56.1° | 62.4° |
| C20 | N21 | C01 | C06 | 62.7° | 61.9° |
| C20 | N21 | C01 | H211 | 119.6° | 124.0° |
| N21 | C20 | H202 | H201 | 119.8° | 120.0° |
| C20 | N21 | C01 | H011 | 53.2° | 58.2° |
| N21 | C20 | C19 | H192 | 65.8° | 179.1° |
| N21 | C20 | C19 | H191 | 175.4° | 60.9° |
| C06 | C01 | N21 | H011 | 116.0° | 120.0° |
| C06 | C01 | C02 | H022 | 55.9° | 59.8° |
| C06 | C01 | C02 | H021 | 176.1° | 179.9° |
| C01 | C06 | C05 | H051 | 165.9° | 179.9° |
| C01 | C06 | C05 | H052 | 75.9° | 59.8° |
| C01 | C06 | C07 | H072 | 43.3° | 60.0° |
| C01 | C06 | C07 | H071 | 163.2° | 60.0° |
| C01 | C06 | C18 | H181 | 161.5° | 177.7° |
| C01 | C06 | C18 | H182 | 79.9° | 62.2° |
| C06 | C01 | N21 | H211 | 56.9° | 62.2° |
| C01 | N21 | C20 | H202 | 176.4° | 178.3° |
| C01 | N21 | C20 | H201 | 56.5° | 58.3° |
| N21 | C01 | C02 | H022 | 72.4° | 60.3° |
| N21 | C01 | C02 | H021 | 47.8° | 59.7° |
| C11 | C16 | C15 | H151 | 180.0° | 179.7° |
| C16 | C11 | C12 | H121 | 180.0° | 179.5° |
| C16 | C11 | N10 | H101 | 174.2° | 33.1° |
| H131 | C13 | C12 | H121 | 0.2° | 0.0° |
| H131 | C13 | C14 | H141 | 0.2° | 0.2° |
| H151 | C15 | C14 | H141 | 0.1° | 0.1° |
| H151 | C15 | C16 | H161 | 0.0° | 0.4° |
| H202 | C20 | C19 | H192 | 54.3° | 60.9° |
| H202 | C20 | C19 | H191 | 64.6° | 59.1° |
| H202 | C20 | N21 | H211 | 64.0° | 57.7° |
| H201 | C20 | C19 | H192 | 174.2° | 59.1° |
| H201 | C20 | C19 | H191 | 55.3° | 179.1° |
| H201 | C20 | N21 | H211 | 176.1° | 177.7° |
| H011 | C01 | C02 | H022 | 171.0° | 179.7° |
| H011 | C01 | C02 | H021 | 68.8° | 60.2° |
| H011 | C01 | N21 | H211 | 172.9° | 177.8° |
| H022 | C02 | C03 | H031 | 57.5° | 60.0° |
| H022 | C02 | C03 | H032 | 176.9° | 179.9° |
| H021 | C02 | C03 | H031 | 62.8° | 60.0° |
| H021 | C02 | C03 | H032 | 56.6° | 59.9° |
| H031 | C03 | C04 | H042 | 45.7° | 59.8° |
| H031 | C03 | C04 | H041 | 72.8° | 60.0° |
| H032 | C03 | C04 | H042 | 165.1° | 179.8° |
| H032 | C03 | C04 | H041 | 46.7° | 60.0° |
| H042 | C04 | C05 | H051 | 41.3° | 59.9° |
| H042 | C04 | C05 | H052 | 159.5° | 179.9° |
| H041 | C04 | C05 | H051 | 77.2° | 60.0° |
| H041 | C04 | C05 | H052 | 41.1° | 60.0° |
| H181 | C18 | C19 | H192 | 43.8° | 62.5° |
| H181 | C18 | C19 | H191 | 75.1° | 57.5° |
| H182 | C18 | C19 | H192 | 162.3° | 57.7° |
| H182 | C18 | C19 | H191 | 43.5° | 177.7° |
