JPV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | N04 | sing | 1.46Å | 1.37Å | |
| C05 | C17 | sing | 1.53Å | 1.48Å | |
| C05 | C06 | sing | 1.53Å | 1.50Å | |
| N04 | C03 | sing | 1.47Å | 1.35Å | |
| C17 | C16 | sing | 1.51Å | 1.35Å | |
| C06 | C07 | sing | 1.54Å | 1.46Å | |
| C14 | C15 | doub | 1.40Å | 1.32Å | Aromatic |
| C14 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.45Å | 1.35Å | Aromatic |
| C16 | C08 | doub | 1.35Å | 1.36Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.49Å | |
| C15 | C10 | sing | 1.42Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.52Å | 1.49Å | |
| C08 | N09 | sing | 1.37Å | 1.39Å | Aromatic |
| C07 | C02 | sing | 1.54Å | 1.51Å | |
| C02 | O01 | sing | 1.43Å | 1.41Å | |
| C10 | N09 | sing | 1.36Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 1.01Å | 1.00Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N04 | C05 | C17 | 112.9° | 112.0° |
| N04 | C05 | C06 | 108.3° | 111.5° |
| C05 | N04 | C03 | 113.0° | 113.2° |
| C05 | N04 | H041 | 108.6° | 111.0° |
| N04 | C05 | H051 | 108.5° | 107.8° |
| C17 | C05 | C06 | 112.9° | 110.5° |
| C05 | C17 | C16 | 118.2° | 109.7° |
| C05 | C17 | H171 | 107.3° | 109.4° |
| C05 | C17 | H172 | 107.3° | 109.4° |
| C17 | C05 | H051 | 107.1° | 107.8° |
| C05 | C06 | C07 | 108.4° | 109.1° |
| C06 | C05 | H051 | 106.9° | 107.0° |
| C05 | C06 | H062 | 109.7° | 109.5° |
| C05 | C06 | H061 | 109.7° | 109.6° |
| N04 | C03 | C02 | 114.5° | 109.6° |
| N04 | C03 | H031 | 108.2° | 109.5° |
| N04 | C03 | H032 | 108.2° | 109.4° |
| C03 | N04 | H041 | 108.6° | 111.0° |
| C17 | C16 | C15 | 134.1° | 128.4° |
| C17 | C16 | C08 | 116.8° | 124.7° |
| C16 | C17 | H171 | 107.3° | 109.4° |
| C16 | C17 | H172 | 107.3° | 109.4° |
| C06 | C07 | C08 | 110.0° | 107.4° |
| C06 | C07 | C02 | 99.2° | 107.3° |
| C07 | C06 | H062 | 109.8° | 109.5° |
| C07 | C06 | H061 | 109.7° | 109.5° |
| C06 | C07 | H071 | 112.1° | 111.3° |
| C15 | C14 | C13 | 122.1° | 116.8° |
| C14 | C15 | C16 | 136.9° | 132.7° |
| C14 | C15 | C10 | 115.6° | 121.3° |
| C15 | C14 | H141 | 118.9° | 121.6° |
| C14 | C13 | C12 | 121.9° | 122.1° |
| C14 | C13 | H131 | 119.0° | 118.9° |
| C13 | C14 | H141 | 118.9° | 121.6° |
| C15 | C16 | C08 | 109.2° | 106.9° |
| C16 | C15 | C10 | 107.6° | 106.0° |
| C16 | C08 | C07 | 127.4° | 123.3° |
| C16 | C08 | N09 | 108.1° | 110.1° |
| C03 | C02 | C07 | 106.0° | 107.6° |
| C03 | C02 | O01 | 108.6° | 109.8° |
| C03 | C02 | H021 | 110.8° | 109.9° |
| C02 | C03 | H031 | 108.2° | 109.4° |
| C02 | C03 | H032 | 108.2° | 109.4° |
| C15 | C10 | N09 | 108.9° | 107.4° |
| C15 | C10 | C11 | 125.5° | 120.6° |
| C13 | C12 | C11 | 118.2° | 122.2° |
| C12 | C13 | H131 | 119.1° | 118.9° |
| C13 | C12 | H121 | 120.9° | 118.9° |
| C07 | C08 | N09 | 124.5° | 126.6° |
| C08 | C07 | C02 | 112.3° | 107.2° |
| C08 | C07 | H071 | 111.5° | 112.0° |
| C08 | N09 | C10 | 106.3° | 109.6° |
| C08 | N09 | H091 | 126.8° | 125.1° |
| C07 | C02 | O01 | 108.8° | 109.8° |
| C07 | C02 | H021 | 110.5° | 109.8° |
| C02 | C07 | H071 | 111.2° | 111.4° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| O01 | C02 | H021 | 112.0° | 109.8° |
| N09 | C10 | C11 | 125.6° | 132.1° |
| C10 | N09 | H091 | 126.9° | 125.2° |
| C10 | C11 | C12 | 116.6° | 116.9° |
| C10 | C11 | H111 | 121.7° | 121.5° |
| C12 | C11 | H111 | 121.7° | 121.5° |
| C11 | C12 | H121 | 120.9° | 118.9° |
| H171 | C17 | H172 | 109.4° | 109.4° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H062 | C06 | H061 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | C05 | C17 | C06 | 123.3° | 124.9° |
| N04 | C05 | C17 | H051 | 119.4° | 118.4° |
| N04 | C05 | C06 | H051 | 116.7° | 117.6° |
| C05 | N04 | C03 | H041 | 120.5° | 125.6° |
| N04 | C05 | C17 | C16 | 81.5° | 80.9° |
| N04 | C05 | C06 | C07 | 66.8° | 56.3° |
| C05 | N04 | C03 | C02 | 53.1° | 58.3° |
| N04 | C05 | C17 | H171 | 157.2° | 159.1° |
| N04 | C05 | C17 | H172 | 39.8° | 39.2° |
| C05 | N04 | C03 | H031 | 67.7° | 178.3° |
| C05 | N04 | C03 | H032 | 173.8° | 61.7° |
| N04 | C05 | C06 | H062 | 53.0° | 63.5° |
| N04 | C05 | C06 | H061 | 173.4° | 176.2° |
| C17 | C05 | C06 | H051 | 117.5° | 117.1° |
| C17 | C05 | N04 | C03 | 72.5° | 68.7° |
| C05 | C17 | C16 | H171 | 121.3° | 120.0° |
| C05 | C17 | C16 | H172 | 121.3° | 120.1° |
| C17 | C05 | C06 | C07 | 59.0° | 68.9° |
| C05 | C17 | C16 | C15 | 168.4° | 168.8° |
| C05 | C17 | C16 | C08 | 11.9° | 11.4° |
| C05 | C17 | H171 | H172 | 116.0° | 119.9° |
| C17 | C05 | N04 | H041 | 48.0° | 56.9° |
| C17 | C05 | C06 | H062 | 178.8° | 171.2° |
| C17 | C05 | C06 | H061 | 60.9° | 51.0° |
| C06 | C05 | N04 | C03 | 53.3° | 55.7° |
| C06 | C05 | C17 | C16 | 41.8° | 44.1° |
| C05 | C06 | C07 | H062 | 119.9° | 119.9° |
| C05 | C06 | C07 | H061 | 119.8° | 119.9° |
| C05 | C06 | C07 | C08 | 46.1° | 54.6° |
| C05 | C06 | C07 | C02 | 71.8° | 60.3° |
| C06 | C05 | C17 | H171 | 79.5° | 76.0° |
| C06 | C05 | C17 | H172 | 163.1° | 164.1° |
| C06 | C05 | N04 | H041 | 173.8° | 178.7° |
| C05 | C06 | H062 | H061 | 120.4° | 120.2° |
| C05 | C06 | C07 | H071 | 170.7° | 177.5° |
| N04 | C03 | C02 | H031 | 120.7° | 120.1° |
| N04 | C03 | C02 | H032 | 120.7° | 120.0° |
| N04 | C03 | C02 | C07 | 60.0° | 61.5° |
| N04 | C03 | C02 | O01 | 176.7° | 179.0° |
| N04 | C03 | C02 | H021 | 59.8° | 58.1° |
| N04 | C03 | H031 | H032 | 117.7° | 119.9° |
| C03 | N04 | C05 | H051 | 168.9° | 172.9° |
| C17 | C16 | C15 | C14 | 0.4° | 0.2° |
| C17 | C16 | C15 | C08 | 179.6° | 179.8° |
| C17 | C16 | C15 | C10 | 179.3° | 179.9° |
| C17 | C16 | C08 | C07 | 1.2° | 1.1° |
| C17 | C16 | C08 | N09 | 179.6° | 179.8° |
| C16 | C17 | H171 | H172 | 116.1° | 119.9° |
| C16 | C17 | C05 | H051 | 159.2° | 160.7° |
| C06 | C07 | C08 | C16 | 20.1° | 22.7° |
| C06 | C07 | C02 | C03 | 66.0° | 63.0° |
| C06 | C07 | C08 | C02 | 109.4° | 115.0° |
| C06 | C07 | C08 | H071 | 125.0° | 122.5° |
| C06 | C07 | C08 | N09 | 160.8° | 158.3° |
| C06 | C07 | C02 | H071 | 118.2° | 122.1° |
| C06 | C07 | C02 | O01 | 177.5° | 177.5° |
| C06 | C07 | C02 | H021 | 54.1° | 56.6° |
| C07 | C06 | C05 | H051 | 176.5° | 174.0° |
| C07 | C06 | H062 | H061 | 120.5° | 120.2° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C14 | C15 | C16 | C10 | 179.0° | 179.9° |
| C14 | C15 | C16 | C08 | 179.3° | 180.0° |
| C15 | C14 | C13 | C12 | 1.3° | 0.3° |
| C14 | C15 | C10 | N09 | 179.7° | 179.9° |
| C14 | C15 | C10 | C11 | 1.6° | 0.3° |
| C15 | C14 | C13 | H131 | 178.7° | 180.0° |
| C13 | C14 | C15 | C16 | 179.1° | 179.9° |
| C13 | C14 | C15 | C10 | 0.2° | 0.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 1.5° | 0.4° |
| C14 | C13 | C12 | H121 | 178.5° | 180.0° |
| C15 | C16 | C08 | C07 | 179.1° | 179.1° |
| C15 | C16 | C08 | N09 | 0.1° | 0.0° |
| C16 | C15 | C10 | N09 | 0.5° | 0.2° |
| C16 | C15 | C10 | C11 | 179.2° | 179.6° |
| C15 | C16 | C17 | H171 | 70.3° | 71.1° |
| C15 | C16 | C17 | H172 | 47.2° | 48.8° |
| C16 | C15 | C14 | H141 | 0.8° | 0.2° |
| C08 | C16 | C15 | C10 | 0.3° | 0.1° |
| C16 | C08 | C07 | N09 | 179.1° | 179.0° |
| C16 | C08 | C07 | C02 | 89.3° | 92.3° |
| C16 | C08 | N09 | C10 | 0.2° | 0.1° |
| C08 | C16 | C17 | H171 | 109.3° | 108.6° |
| C08 | C16 | C17 | H172 | 133.2° | 131.5° |
| C16 | C08 | C07 | H071 | 145.1° | 145.2° |
| C16 | C08 | N09 | H091 | 179.8° | 179.9° |
| C03 | C02 | C07 | C08 | 50.1° | 52.1° |
| C03 | C02 | C07 | O01 | 116.6° | 119.5° |
| C03 | C02 | C07 | H021 | 120.1° | 119.6° |
| C03 | C02 | O01 | H021 | 122.7° | 120.9° |
| C03 | C02 | O01 | H011 | 180.0° | 60.9° |
| C02 | C03 | H031 | H032 | 117.7° | 119.9° |
| C02 | C03 | N04 | H041 | 173.6° | 176.1° |
| C03 | C02 | C07 | H071 | 175.9° | 174.9° |
| C15 | C10 | N09 | C08 | 0.4° | 0.2° |
| C15 | C10 | N09 | C11 | 178.7° | 179.7° |
| C15 | C10 | C11 | C12 | 1.4° | 0.3° |
| C15 | C10 | N09 | H091 | 179.6° | 179.8° |
| C15 | C10 | C11 | H111 | 178.6° | 179.7° |
| C10 | C15 | C14 | H141 | 179.7° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C13 | C12 | C11 | H121 | 180.0° | 179.7° |
| C13 | C12 | C11 | H111 | 179.8° | 180.0° |
| C12 | C13 | C14 | H141 | 178.7° | 179.7° |
| C08 | C07 | C02 | H071 | 125.7° | 122.8° |
| C08 | C07 | C02 | O01 | 66.4° | 67.5° |
| C07 | C08 | N09 | C10 | 179.4° | 179.0° |
| C08 | C07 | C02 | H021 | 170.2° | 171.6° |
| C08 | C07 | C06 | H062 | 165.9° | 174.5° |
| C08 | C07 | C06 | H061 | 73.7° | 65.3° |
| C07 | C08 | N09 | H091 | 0.6° | 1.0° |
| N09 | C08 | C07 | C02 | 89.8° | 86.6° |
| C08 | N09 | C10 | H091 | 180.0° | 180.0° |
| C08 | N09 | C10 | C11 | 179.1° | 179.5° |
| N09 | C08 | C07 | H071 | 35.8° | 35.8° |
| C07 | C02 | O01 | H021 | 122.4° | 120.9° |
| C07 | C02 | O01 | H011 | 65.1° | 179.1° |
| C07 | C02 | C03 | H031 | 60.7° | 178.4° |
| C07 | C02 | C03 | H032 | 179.2° | 58.5° |
| C02 | C07 | C06 | H062 | 48.1° | 59.5° |
| C02 | C07 | C06 | H061 | 168.4° | 179.8° |
| O01 | C02 | C03 | H031 | 56.0° | 58.9° |
| O01 | C02 | C03 | H032 | 62.5° | 61.0° |
| O01 | C02 | C07 | H071 | 59.3° | 55.4° |
| N09 | C10 | C11 | C12 | 179.9° | 180.0° |
| N09 | C10 | C11 | H111 | 0.1° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C11 | C10 | N09 | H091 | 0.9° | 0.5° |
| C10 | C11 | C12 | H121 | 179.8° | 179.7° |
| C11 | C12 | C13 | H131 | 178.5° | 179.9° |
| H131 | C13 | C12 | H121 | 1.5° | 0.2° |
| H131 | C13 | C14 | H141 | 1.3° | 0.0° |
| H171 | C17 | C05 | H051 | 37.9° | 40.7° |
| H172 | C17 | C05 | H051 | 79.6° | 79.2° |
| H011 | O01 | C02 | H021 | 57.3° | 60.0° |
| H021 | C02 | C03 | H031 | 179.4° | 62.0° |
| H021 | C02 | C03 | H032 | 60.9° | 178.1° |
| H021 | C02 | C07 | H071 | 64.0° | 65.5° |
| H031 | C03 | N04 | H041 | 52.8° | 56.0° |
| H032 | C03 | N04 | H041 | 65.7° | 63.9° |
| H041 | N04 | C05 | H051 | 70.5° | 61.5° |
| H051 | C05 | C06 | H062 | 63.6° | 54.1° |
| H051 | C05 | C06 | H061 | 56.7° | 66.2° |
| H062 | C06 | C07 | H071 | 69.4° | 62.6° |
| H061 | C06 | C07 | H071 | 50.9° | 57.6° |
| H111 | C11 | C12 | H121 | 0.2° | 0.3° |
