JJ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.21Å | |
| C05 | C06 | sing | 1.53Å | 1.55Å | |
| C05 | N04 | sing | 1.47Å | 1.49Å | |
| C02 | N04 | sing | 1.35Å | 1.30Å | |
| C02 | C01 | sing | 1.51Å | 1.32Å | |
| C06 | C07 | sing | 1.53Å | 1.41Å | |
| N04 | C09 | sing | 1.47Å | 1.46Å | |
| C07 | C08 | sing | 1.53Å | 1.43Å | |
| C07 | N10 | sing | 1.47Å | 1.49Å | |
| C09 | C08 | sing | 1.53Å | 1.46Å | |
| C11 | N10 | sing | 1.47Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| O13 | C14 | sing | 1.43Å | 1.40Å | |
| O13 | C12 | sing | 1.43Å | 1.39Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 1.01Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | N04 | 118.8° | 120.0° |
| O03 | C02 | C01 | 122.7° | 120.0° |
| C06 | C05 | N04 | 112.2° | 108.8° |
| C05 | C06 | C07 | 109.1° | 109.3° |
| C06 | C05 | H051 | 108.8° | 109.6° |
| C06 | C05 | H052 | 108.8° | 109.6° |
| C05 | C06 | H061 | 109.6° | 109.5° |
| C05 | C06 | H062 | 109.6° | 109.5° |
| C05 | N04 | C02 | 119.7° | 120.7° |
| C05 | N04 | C09 | 116.4° | 118.7° |
| N04 | C05 | H051 | 108.8° | 109.6° |
| N04 | C05 | H052 | 108.8° | 109.5° |
| N04 | C02 | C01 | 118.5° | 120.0° |
| C02 | N04 | C09 | 122.9° | 120.6° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.4° | 109.4° |
| C06 | C07 | C08 | 110.3° | 109.6° |
| C06 | C07 | N10 | 109.1° | 109.4° |
| C07 | C06 | H061 | 109.6° | 109.5° |
| C07 | C06 | H062 | 109.6° | 109.5° |
| C06 | C07 | H071 | 110.4° | 109.4° |
| N04 | C09 | C08 | 110.8° | 109.0° |
| N04 | C09 | H091 | 109.1° | 109.6° |
| N04 | C09 | H092 | 109.1° | 109.6° |
| C08 | C07 | N10 | 107.3° | 109.5° |
| C07 | C08 | C09 | 107.9° | 109.4° |
| C08 | C07 | H071 | 110.2° | 109.5° |
| C07 | C08 | H081 | 109.8° | 109.5° |
| C07 | C08 | H082 | 109.9° | 109.5° |
| C07 | N10 | C11 | 111.2° | 111.0° |
| N10 | C07 | H071 | 109.4° | 109.4° |
| C07 | N10 | H101 | 109.0° | 111.0° |
| C09 | C08 | H081 | 109.9° | 109.6° |
| C09 | C08 | H082 | 109.9° | 109.4° |
| C08 | C09 | H091 | 109.1° | 109.5° |
| C08 | C09 | H092 | 109.1° | 109.4° |
| N10 | C11 | C12 | 107.9° | 109.4° |
| C11 | N10 | H101 | 109.0° | 111.1° |
| N10 | C11 | H111 | 109.9° | 109.5° |
| N10 | C11 | H112 | 109.8° | 109.5° |
| C11 | C12 | O13 | 103.2° | 109.5° |
| C12 | C11 | H111 | 109.8° | 109.5° |
| C12 | C11 | H112 | 109.9° | 109.5° |
| C11 | C12 | H121 | 111.0° | 109.4° |
| C11 | C12 | H122 | 111.0° | 109.5° |
| C14 | O13 | C12 | 112.0° | 114.0° |
| O13 | C14 | H143 | 109.5° | 109.4° |
| O13 | C14 | H141 | 109.4° | 109.5° |
| O13 | C14 | H142 | 109.4° | 109.5° |
| O13 | C12 | H121 | 111.0° | 109.5° |
| O13 | C12 | H122 | 111.0° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.7° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.8° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H143 | C14 | H141 | 109.5° | 109.5° |
| H143 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | N04 | C05 | 6.6° | 4.9° |
| O03 | C02 | N04 | C01 | 178.7° | 179.9° |
| O03 | C02 | N04 | C09 | 174.7° | 175.3° |
| O03 | C02 | C01 | H011 | 0.0° | 95.3° |
| O03 | C02 | C01 | H012 | 120.0° | 24.7° |
| O03 | C02 | C01 | H013 | 120.0° | 144.7° |
| C06 | C05 | N04 | H051 | 120.4° | 119.8° |
| C06 | C05 | N04 | H052 | 120.4° | 119.8° |
| C06 | C05 | N04 | C02 | 154.8° | 126.4° |
| C05 | C06 | C07 | H061 | 119.9° | 120.0° |
| C05 | C06 | C07 | H062 | 119.9° | 119.9° |
| C06 | C05 | N04 | C09 | 36.3° | 53.4° |
| C05 | C06 | C07 | C08 | 63.1° | 61.3° |
| C05 | C06 | C07 | N10 | 179.3° | 178.6° |
| C06 | C05 | H051 | H052 | 118.8° | 120.3° |
| C05 | C06 | H061 | H062 | 120.2° | 120.0° |
| C05 | C06 | C07 | H071 | 59.0° | 58.7° |
| C05 | N04 | C02 | C09 | 168.1° | 179.8° |
| C05 | N04 | C02 | C01 | 174.7° | 175.0° |
| N04 | C05 | C06 | C07 | 44.2° | 54.6° |
| C05 | N04 | C09 | C08 | 44.3° | 53.3° |
| N04 | C05 | H051 | H052 | 118.8° | 120.3° |
| N04 | C05 | C06 | H061 | 164.1° | 174.6° |
| N04 | C05 | C06 | H062 | 75.8° | 65.3° |
| C05 | N04 | C09 | H091 | 164.5° | 173.1° |
| C05 | N04 | C09 | H092 | 75.9° | 66.3° |
| C02 | N04 | C09 | C08 | 147.3° | 126.5° |
| N04 | C02 | C01 | H011 | 178.6° | 84.5° |
| N04 | C02 | C01 | H012 | 61.4° | 155.4° |
| N04 | C02 | C01 | H013 | 58.6° | 35.4° |
| C02 | N04 | C05 | H051 | 34.4° | 113.7° |
| C02 | N04 | C05 | H052 | 84.8° | 6.7° |
| C02 | N04 | C09 | H091 | 27.1° | 6.7° |
| C02 | N04 | C09 | H092 | 92.5° | 113.8° |
| C01 | C02 | N04 | C09 | 6.6° | 4.9° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C06 | C07 | C08 | N10 | 118.8° | 120.0° |
| C06 | C07 | C08 | H071 | 122.2° | 120.0° |
| C06 | C07 | N10 | H071 | 120.9° | 119.9° |
| C06 | C07 | C08 | C09 | 72.3° | 61.2° |
| C06 | C07 | N10 | C11 | 58.3° | 155.0° |
| C07 | C06 | C05 | H051 | 164.6° | 65.2° |
| C07 | C06 | C05 | H052 | 76.3° | 174.4° |
| C07 | C06 | H061 | H062 | 120.2° | 120.1° |
| C06 | C07 | C08 | H081 | 167.9° | 178.7° |
| C06 | C07 | C08 | H082 | 47.5° | 58.6° |
| C06 | C07 | N10 | H101 | 62.0° | 31.0° |
| N04 | C09 | C08 | C07 | 59.8° | 54.4° |
| N04 | C09 | C08 | H091 | 120.2° | 119.9° |
| N04 | C09 | C08 | H092 | 120.2° | 119.8° |
| C09 | N04 | C05 | H051 | 156.7° | 66.4° |
| C09 | N04 | C05 | H052 | 84.1° | 173.2° |
| N04 | C09 | C08 | H081 | 179.5° | 174.4° |
| N04 | C09 | C08 | H082 | 60.0° | 65.5° |
| N04 | C09 | H091 | H092 | 119.4° | 120.4° |
| C08 | C07 | N10 | H071 | 119.5° | 120.0° |
| C07 | C08 | C09 | H081 | 119.8° | 120.0° |
| C07 | C08 | C09 | H082 | 119.8° | 119.9° |
| C08 | C07 | N10 | C11 | 177.9° | 84.9° |
| C08 | C07 | C06 | H061 | 177.0° | 178.7° |
| C08 | C07 | C06 | H062 | 56.8° | 58.5° |
| C07 | C08 | H081 | H082 | 120.7° | 120.0° |
| C07 | C08 | C09 | H091 | 179.9° | 174.3° |
| C07 | C08 | C09 | H092 | 60.4° | 65.4° |
| C08 | C07 | N10 | H101 | 57.6° | 151.1° |
| N10 | C07 | C08 | C09 | 168.9° | 178.8° |
| C07 | N10 | C11 | H101 | 120.3° | 124.0° |
| C07 | N10 | C11 | C12 | 163.0° | 180.0° |
| N10 | C07 | C06 | H061 | 59.3° | 58.6° |
| N10 | C07 | C06 | H062 | 60.8° | 61.5° |
| N10 | C07 | C08 | H081 | 49.2° | 58.7° |
| N10 | C07 | C08 | H082 | 71.3° | 61.4° |
| C07 | N10 | C11 | H111 | 43.3° | 60.0° |
| C07 | N10 | C11 | H112 | 77.2° | 60.0° |
| C09 | C08 | C07 | H071 | 50.0° | 58.8° |
| C09 | C08 | H081 | H082 | 120.7° | 120.0° |
| C08 | C09 | H091 | H092 | 119.4° | 120.1° |
| N10 | C11 | C12 | H111 | 119.8° | 120.0° |
| N10 | C11 | C12 | H112 | 119.8° | 120.0° |
| N10 | C11 | C12 | O13 | 169.5° | 65.0° |
| C11 | N10 | C07 | H071 | 62.6° | 35.1° |
| N10 | C11 | H111 | H112 | 120.7° | 120.0° |
| N10 | C11 | C12 | H121 | 50.5° | 175.0° |
| N10 | C11 | C12 | H122 | 71.5° | 55.0° |
| C11 | C12 | O13 | C14 | 166.8° | 180.0° |
| C11 | C12 | O13 | H121 | 119.0° | 120.0° |
| C11 | C12 | O13 | H122 | 119.0° | 120.1° |
| C12 | C11 | N10 | H101 | 76.7° | 56.1° |
| C12 | C11 | H111 | H112 | 120.7° | 120.0° |
| C11 | C12 | H121 | H122 | 122.9° | 120.0° |
| C14 | O13 | C12 | H121 | 47.8° | 60.0° |
| C14 | O13 | C12 | H122 | 74.1° | 59.9° |
| O13 | C14 | H143 | H141 | 120.0° | 120.0° |
| O13 | C14 | H143 | H142 | 120.0° | 120.0° |
| O13 | C14 | H141 | H142 | 119.9° | 120.0° |
| O13 | C12 | C11 | H111 | 70.7° | 54.9° |
| O13 | C12 | C11 | H112 | 49.7° | 175.0° |
| O13 | C12 | H121 | H122 | 122.9° | 120.0° |
| C12 | O13 | C14 | H143 | 180.0° | 60.0° |
| C12 | O13 | C14 | H141 | 60.0° | 60.0° |
| C12 | O13 | C14 | H142 | 60.0° | 180.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.1° |
| H051 | C05 | C06 | H061 | 75.5° | 54.8° |
| H051 | C05 | C06 | H062 | 44.6° | 174.9° |
| H052 | C05 | C06 | H061 | 43.7° | 65.6° |
| H052 | C05 | C06 | H062 | 163.8° | 54.5° |
| H061 | C06 | C07 | H071 | 60.9° | 61.3° |
| H062 | C06 | C07 | H071 | 178.9° | 178.6° |
| H071 | C07 | C08 | H081 | 69.8° | 61.3° |
| H071 | C07 | C08 | H082 | 169.7° | 178.6° |
| H071 | C07 | N10 | H101 | 177.1° | 88.9° |
| H081 | C08 | C09 | H091 | 60.3° | 65.7° |
| H081 | C08 | C09 | H092 | 59.3° | 54.6° |
| H082 | C08 | C09 | H091 | 60.2° | 54.3° |
| H082 | C08 | C09 | H092 | 179.8° | 174.6° |
| H101 | N10 | C11 | H111 | 163.6° | 176.0° |
| H101 | N10 | C11 | H112 | 43.1° | 63.9° |
| H111 | C11 | C12 | H121 | 170.2° | 65.0° |
| H111 | C11 | C12 | H122 | 48.3° | 175.0° |
| H112 | C11 | C12 | H121 | 69.3° | 55.0° |
| H112 | C11 | C12 | H122 | 168.7° | 65.0° |
| H143 | C14 | H141 | H142 | 120.0° | 120.0° |
