JP4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.35Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.33Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.36Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C07 | sing | 1.51Å | 1.52Å | |
| C04 | N09 | sing | 1.40Å | 1.44Å | |
| C07 | O08 | sing | 1.43Å | 1.40Å | |
| C14 | N09 | sing | 1.47Å | 1.46Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| N09 | C10 | sing | 1.47Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C13 | O12 | sing | 1.43Å | 1.33Å | |
| O12 | C11 | sing | 1.43Å | 1.35Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | 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) |
| C02 | C01 | C06 | 120.6° | 120.1° |
| C01 | C02 | C03 | 120.1° | 120.1° |
| C02 | C01 | H011 | 119.7° | 119.9° |
| C01 | C02 | H021 | 119.9° | 120.0° |
| C01 | C06 | C05 | 120.4° | 120.1° |
| C06 | C01 | H011 | 119.7° | 119.9° |
| C01 | C06 | H061 | 119.8° | 119.9° |
| C02 | C03 | C04 | 120.7° | 119.9° |
| C03 | C02 | H021 | 119.9° | 119.9° |
| C02 | C03 | H031 | 119.7° | 120.1° |
| C06 | C05 | C04 | 120.1° | 119.9° |
| C06 | C05 | C07 | 118.3° | 120.1° |
| C05 | C06 | H061 | 119.8° | 120.0° |
| C03 | C04 | C05 | 118.1° | 119.9° |
| C03 | C04 | N09 | 125.1° | 120.1° |
| C04 | C03 | H031 | 119.7° | 120.1° |
| C04 | C05 | C07 | 121.6° | 120.0° |
| C05 | C04 | N09 | 116.7° | 120.1° |
| C05 | C07 | O08 | 111.5° | 109.4° |
| C05 | C07 | H071 | 109.0° | 109.5° |
| C05 | C07 | H072 | 109.0° | 109.5° |
| C04 | N09 | C14 | 116.3° | 111.0° |
| C04 | N09 | C10 | 115.9° | 111.0° |
| O08 | C07 | H071 | 108.9° | 109.4° |
| O08 | C07 | H072 | 109.0° | 109.5° |
| C07 | O08 | H081 | 109.5° | 114.0° |
| N09 | C14 | C13 | 109.1° | 109.3° |
| C14 | N09 | C10 | 108.8° | 110.7° |
| N09 | C14 | H141 | 109.6° | 109.5° |
| N09 | C14 | H142 | 109.5° | 109.5° |
| C14 | C13 | O12 | 111.8° | 109.3° |
| C14 | C13 | H132 | 108.9° | 109.5° |
| C14 | C13 | H131 | 108.9° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.6° | 109.5° |
| N09 | C10 | C11 | 108.0° | 109.3° |
| N09 | C10 | H102 | 109.8° | 109.5° |
| N09 | C10 | H101 | 109.9° | 109.5° |
| C10 | C11 | O12 | 111.6° | 109.3° |
| C11 | C10 | H102 | 109.9° | 109.5° |
| C11 | C10 | H101 | 109.8° | 109.5° |
| C10 | C11 | H111 | 109.0° | 109.5° |
| C10 | C11 | H112 | 109.0° | 109.5° |
| C13 | O12 | C11 | 111.2° | 113.7° |
| O12 | C13 | H132 | 108.9° | 109.5° |
| O12 | C13 | H131 | 108.9° | 109.5° |
| O12 | C11 | H111 | 108.9° | 109.5° |
| O12 | C11 | H112 | 108.9° | 109.6° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H011 | 180.0° | 179.7° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.7° | 0.0° |
| C01 | C02 | C03 | C04 | 1.5° | 0.0° |
| C01 | C02 | C03 | H031 | 178.5° | 179.9° |
| C02 | C01 | C06 | H061 | 179.4° | 179.9° |
| C06 | C01 | C02 | C03 | 0.8° | 0.0° |
| C01 | C06 | C05 | H061 | 180.0° | 179.9° |
| C01 | C06 | C05 | C04 | 1.4° | 0.0° |
| C01 | C06 | C05 | C07 | 178.5° | 180.0° |
| C06 | C01 | C02 | H021 | 179.2° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.7° | 0.0° |
| C02 | C03 | C04 | N09 | 177.8° | 179.9° |
| C03 | C02 | C01 | H011 | 179.2° | 179.7° |
| C06 | C05 | C04 | C03 | 0.7° | 0.0° |
| C06 | C05 | C04 | C07 | 180.0° | 180.0° |
| C06 | C05 | C04 | N09 | 179.3° | 179.9° |
| C06 | C05 | C07 | O08 | 54.6° | 0.0° |
| C05 | C06 | C01 | H011 | 179.3° | 179.7° |
| C06 | C05 | C07 | H071 | 65.7° | 119.9° |
| C06 | C05 | C07 | H072 | 174.9° | 120.0° |
| C03 | C04 | C05 | N09 | 178.6° | 180.0° |
| C03 | C04 | C05 | C07 | 179.2° | 180.0° |
| C03 | C04 | N09 | C14 | 109.1° | 63.6° |
| C03 | C04 | N09 | C10 | 20.7° | 60.0° |
| C04 | C03 | C02 | H021 | 178.5° | 180.0° |
| C04 | C05 | C07 | O08 | 125.4° | 180.0° |
| C05 | C04 | N09 | C14 | 69.4° | 116.3° |
| C05 | C04 | N09 | C10 | 160.8° | 120.0° |
| C05 | C04 | C03 | H031 | 179.3° | 179.9° |
| C04 | C05 | C06 | H061 | 178.6° | 179.9° |
| C04 | C05 | C07 | H071 | 114.3° | 60.1° |
| C04 | C05 | C07 | H072 | 5.1° | 60.0° |
| C07 | C05 | C04 | N09 | 0.6° | 0.1° |
| C05 | C07 | O08 | H071 | 120.3° | 119.9° |
| C05 | C07 | O08 | H072 | 120.3° | 120.0° |
| C07 | C05 | C06 | H061 | 1.5° | 0.0° |
| C05 | C07 | H071 | H072 | 119.1° | 120.0° |
| C05 | C07 | O08 | H081 | 180.0° | 180.0° |
| C04 | N09 | C14 | C10 | 133.1° | 123.8° |
| C04 | N09 | C14 | C13 | 171.8° | 177.6° |
| C04 | N09 | C10 | C11 | 169.9° | 177.6° |
| C04 | N09 | C10 | H102 | 70.3° | 62.4° |
| C04 | N09 | C10 | H101 | 50.2° | 57.6° |
| N09 | C04 | C03 | H031 | 2.2° | 0.0° |
| C04 | N09 | C14 | H141 | 51.9° | 62.4° |
| C04 | N09 | C14 | H142 | 68.2° | 57.7° |
| O08 | C07 | H071 | H072 | 119.1° | 120.1° |
| N09 | C14 | C13 | H141 | 119.9° | 120.0° |
| N09 | C14 | C13 | H142 | 119.9° | 120.0° |
| C14 | N09 | C10 | C11 | 56.8° | 58.6° |
| N09 | C14 | C13 | O12 | 56.4° | 56.9° |
| C14 | N09 | C10 | H102 | 63.0° | 61.3° |
| C14 | N09 | C10 | H101 | 176.5° | 178.6° |
| N09 | C14 | C13 | H132 | 63.9° | 176.8° |
| N09 | C14 | C13 | H131 | 176.7° | 63.1° |
| N09 | C14 | H141 | H142 | 120.2° | 120.1° |
| C13 | C14 | N09 | C10 | 55.0° | 58.6° |
| C14 | C13 | O12 | H132 | 120.4° | 120.0° |
| C14 | C13 | O12 | H131 | 120.4° | 119.9° |
| C14 | C13 | O12 | C11 | 59.7° | 58.7° |
| C14 | C13 | H132 | H131 | 119.0° | 120.1° |
| C13 | C14 | H141 | H142 | 120.2° | 120.1° |
| N09 | C10 | C11 | H102 | 119.8° | 119.9° |
| N09 | C10 | C11 | H101 | 119.8° | 120.0° |
| N09 | C10 | C11 | O12 | 60.6° | 56.9° |
| N09 | C10 | H102 | H101 | 120.7° | 120.1° |
| N09 | C10 | C11 | H111 | 179.1° | 176.8° |
| N09 | C10 | C11 | H112 | 59.7° | 63.2° |
| C10 | N09 | C14 | H141 | 175.0° | 61.4° |
| C10 | N09 | C14 | H142 | 64.9° | 178.6° |
| C10 | C11 | O12 | C13 | 62.2° | 58.7° |
| C10 | C11 | O12 | H111 | 120.3° | 119.9° |
| C10 | C11 | O12 | H112 | 120.3° | 120.0° |
| C11 | C10 | H102 | H101 | 120.7° | 120.1° |
| C10 | C11 | H111 | H112 | 119.1° | 120.1° |
| O12 | C13 | H132 | H131 | 118.9° | 120.1° |
| C13 | O12 | C11 | H111 | 177.5° | 178.6° |
| C13 | O12 | C11 | H112 | 58.2° | 61.3° |
| O12 | C13 | C14 | H141 | 176.3° | 63.1° |
| O12 | C13 | C14 | H142 | 63.5° | 176.8° |
| O12 | C11 | C10 | H102 | 59.2° | 63.0° |
| O12 | C11 | C10 | H101 | 179.6° | 176.8° |
| C11 | O12 | C13 | H132 | 60.7° | 178.6° |
| C11 | O12 | C13 | H131 | 179.9° | 61.3° |
| O12 | C11 | H111 | H112 | 119.0° | 120.2° |
| H102 | C10 | C11 | H111 | 61.1° | 56.8° |
| H102 | C10 | C11 | H112 | 179.5° | 176.9° |
| H101 | C10 | C11 | H111 | 59.3° | 63.3° |
| H101 | C10 | C11 | H112 | 60.1° | 56.8° |
| H132 | C13 | C14 | H141 | 56.0° | 56.8° |
| H132 | C13 | C14 | H142 | 176.1° | 63.2° |
| H131 | C13 | C14 | H141 | 63.3° | 176.9° |
| H131 | C13 | C14 | H142 | 56.8° | 56.9° |
| H011 | C01 | C02 | H021 | 0.8° | 0.4° |
| H011 | C01 | C06 | H061 | 0.7° | 0.3° |
| H021 | C02 | C03 | H031 | 1.5° | 0.0° |
| H071 | C07 | O08 | H081 | 59.7° | 60.0° |
| H072 | C07 | O08 | H081 | 59.7° | 60.0° |
