JJP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.46Å | |
| O18 | C17 | sing | 1.43Å | 1.37Å | |
| N02 | C14 | sing | 1.37Å | 1.35Å | Aromatic |
| N02 | C03 | sing | 1.37Å | 1.39Å | Aromatic |
| C17 | C04 | sing | 1.54Å | 1.51Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.45Å | |
| C04 | C05 | sing | 1.54Å | 1.48Å | |
| C14 | C09 | sing | 1.42Å | 1.36Å | Aromatic |
| C03 | C08 | doub | 1.35Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | N15 | sing | 1.47Å | 1.43Å | |
| C05 | C06 | sing | 1.53Å | 1.49Å | |
| C09 | C08 | sing | 1.45Å | 1.42Å | Aromatic |
| C09 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.44Å | |
| N15 | C06 | sing | 1.46Å | 1.41Å | |
| C11 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.53Å | 1.56Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 1.01Å | 1.00Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| O18 | H181 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C14 | 124.6° | 125.2° |
| C01 | N02 | C03 | 123.8° | 125.1° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| O18 | C17 | C04 | 109.6° | 109.8° |
| O18 | C17 | C16 | 110.4° | 109.8° |
| O18 | C17 | H171 | 110.0° | 109.9° |
| C17 | O18 | H181 | 109.5° | 114.0° |
| C14 | N02 | C03 | 111.5° | 109.7° |
| N02 | C14 | C13 | 131.6° | 132.1° |
| N02 | C14 | C09 | 107.4° | 107.3° |
| N02 | C03 | C04 | 133.0° | 126.7° |
| N02 | C03 | C08 | 105.5° | 110.0° |
| C04 | C17 | C16 | 111.2° | 107.7° |
| C17 | C04 | C03 | 110.8° | 107.0° |
| C17 | C04 | C05 | 104.5° | 107.4° |
| C04 | C17 | H171 | 108.0° | 109.8° |
| C17 | C04 | H041 | 108.4° | 111.3° |
| C17 | C16 | N15 | 125.3° | 109.7° |
| C16 | C17 | H171 | 107.7° | 109.8° |
| C17 | C16 | H162 | 105.4° | 109.4° |
| C17 | C16 | H161 | 105.4° | 109.5° |
| C14 | C13 | C12 | 117.6° | 116.9° |
| C13 | C14 | C09 | 120.9° | 120.6° |
| C14 | C13 | H131 | 121.2° | 121.6° |
| C13 | C12 | C11 | 121.5° | 122.3° |
| C12 | C13 | H131 | 121.2° | 121.5° |
| C13 | C12 | H121 | 119.3° | 118.9° |
| C03 | C04 | C05 | 115.0° | 107.5° |
| C04 | C03 | C08 | 121.1° | 123.3° |
| C03 | C04 | H041 | 109.2° | 111.3° |
| C04 | C05 | C06 | 110.8° | 109.1° |
| C05 | C04 | H041 | 108.7° | 112.1° |
| C04 | C05 | H052 | 109.1° | 109.6° |
| C04 | C05 | H051 | 109.1° | 109.6° |
| C14 | C09 | C08 | 108.6° | 106.0° |
| C14 | C09 | C10 | 121.4° | 121.3° |
| C03 | C08 | C09 | 106.9° | 107.0° |
| C03 | C08 | C07 | 118.2° | 124.7° |
| C12 | C11 | C10 | 120.5° | 122.1° |
| C12 | C11 | H111 | 119.8° | 119.0° |
| C11 | C12 | H121 | 119.2° | 118.8° |
| C16 | N15 | C06 | 110.9° | 113.0° |
| C16 | N15 | H151 | 109.1° | 111.0° |
| N15 | C16 | H162 | 105.4° | 109.5° |
| N15 | C16 | H161 | 105.4° | 109.4° |
| C05 | C06 | N15 | 108.7° | 111.4° |
| C05 | C06 | C07 | 114.6° | 110.6° |
| C06 | C05 | H052 | 109.1° | 109.5° |
| C06 | C05 | H051 | 109.1° | 109.5° |
| C05 | C06 | H061 | 109.9° | 107.8° |
| C08 | C09 | C10 | 130.0° | 132.7° |
| C09 | C08 | C07 | 134.9° | 128.4° |
| C09 | C10 | C11 | 118.1° | 116.9° |
| C09 | C10 | H101 | 120.9° | 121.6° |
| C08 | C07 | C06 | 119.3° | 109.9° |
| C08 | C07 | H072 | 107.0° | 109.6° |
| C08 | C07 | H071 | 107.0° | 109.3° |
| N15 | C06 | C07 | 103.7° | 112.0° |
| N15 | C06 | H061 | 110.9° | 107.1° |
| C06 | N15 | H151 | 109.1° | 111.0° |
| C11 | C10 | H101 | 120.9° | 121.5° |
| C10 | C11 | H111 | 119.7° | 119.0° |
| C07 | C06 | H061 | 108.9° | 107.7° |
| C06 | C07 | H072 | 107.0° | 109.4° |
| C06 | C07 | H071 | 107.0° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H052 | C05 | H051 | 109.5° | 109.6° |
| H072 | C07 | H071 | 109.5° | 109.4° |
| H162 | C16 | H161 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C14 | C03 | 178.0° | 179.9° |
| C01 | N02 | C14 | C13 | 0.1° | 0.2° |
| C01 | N02 | C03 | C04 | 7.0° | 0.8° |
| C01 | N02 | C14 | C09 | 179.1° | 179.6° |
| C01 | N02 | C03 | C08 | 179.7° | 179.4° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 119.9° |
| O18 | C17 | C04 | C16 | 122.3° | 119.6° |
| O18 | C17 | C04 | H171 | 119.8° | 120.9° |
| O18 | C17 | C16 | H171 | 120.0° | 120.9° |
| O18 | C17 | C04 | C03 | 39.2° | 67.1° |
| O18 | C17 | C04 | C05 | 163.6° | 177.7° |
| O18 | C17 | C16 | N15 | 146.4° | 179.1° |
| O18 | C17 | C04 | H041 | 80.5° | 54.7° |
| O18 | C17 | C16 | H162 | 24.3° | 60.8° |
| O18 | C17 | C16 | H161 | 91.5° | 59.0° |
| N02 | C14 | C13 | C09 | 179.1° | 179.8° |
| N02 | C14 | C13 | C12 | 179.2° | 179.8° |
| C14 | N02 | C03 | C04 | 175.0° | 179.3° |
| C14 | N02 | C03 | C08 | 2.3° | 0.5° |
| N02 | C14 | C09 | C08 | 0.5° | 0.0° |
| N02 | C14 | C09 | C10 | 179.4° | 180.0° |
| N02 | C14 | C13 | H131 | 0.8° | 0.1° |
| C14 | N02 | C01 | H011 | 180.0° | 89.9° |
| C14 | N02 | C01 | H012 | 60.0° | 150.0° |
| C14 | N02 | C01 | H013 | 60.0° | 30.0° |
| N02 | C03 | C04 | C17 | 100.5° | 87.2° |
| C03 | N02 | C14 | C13 | 178.1° | 179.9° |
| N02 | C03 | C04 | C08 | 171.8° | 179.7° |
| N02 | C03 | C04 | C05 | 141.3° | 157.6° |
| C03 | N02 | C14 | C09 | 1.1° | 0.3° |
| N02 | C03 | C08 | C09 | 2.5° | 0.5° |
| N02 | C03 | C08 | C07 | 179.0° | 179.7° |
| C03 | N02 | C01 | H011 | 2.3° | 90.0° |
| C03 | N02 | C01 | H012 | 117.7° | 30.1° |
| C03 | N02 | C01 | H013 | 122.3° | 150.0° |
| N02 | C03 | C04 | H041 | 18.8° | 34.6° |
| C04 | C17 | C16 | H171 | 118.1° | 119.5° |
| C17 | C04 | C03 | C05 | 118.2° | 115.1° |
| C17 | C04 | C03 | H041 | 119.3° | 121.8° |
| C17 | C04 | C05 | H041 | 115.6° | 122.6° |
| C17 | C04 | C03 | C08 | 87.7° | 92.5° |
| C04 | C17 | C16 | N15 | 24.6° | 61.3° |
| C17 | C04 | C05 | C06 | 69.0° | 60.2° |
| C17 | C04 | C05 | H052 | 51.3° | 59.7° |
| C17 | C04 | C05 | H051 | 170.8° | 179.9° |
| C04 | C17 | C16 | H162 | 97.6° | 58.8° |
| C04 | C17 | C16 | H161 | 146.7° | 178.6° |
| C04 | C17 | O18 | H181 | 180.0° | 180.0° |
| C16 | C17 | C04 | C03 | 83.1° | 52.5° |
| C16 | C17 | C04 | C05 | 41.3° | 62.7° |
| C17 | C16 | N15 | H162 | 122.2° | 120.0° |
| C17 | C16 | N15 | H161 | 122.1° | 120.1° |
| C17 | C16 | N15 | C06 | 27.0° | 58.4° |
| C16 | C17 | C04 | H041 | 157.2° | 174.3° |
| C17 | C16 | N15 | H151 | 147.2° | 176.1° |
| C17 | C16 | H162 | H161 | 112.9° | 119.9° |
| C16 | C17 | O18 | H181 | 57.2° | 61.7° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.3° |
| C13 | C14 | C09 | C08 | 179.8° | 179.8° |
| C13 | C14 | C09 | C10 | 0.1° | 0.2° |
| C14 | C13 | C12 | H121 | 179.5° | 180.0° |
| C12 | C13 | C14 | C09 | 0.1° | 0.4° |
| C13 | C12 | C11 | H121 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 1.0° | 0.0° |
| C13 | C12 | C11 | H111 | 179.0° | 180.0° |
| C03 | C04 | C05 | H041 | 122.7° | 122.6° |
| C03 | C04 | C05 | C06 | 52.7° | 54.7° |
| C04 | C03 | C08 | C09 | 176.3° | 179.3° |
| C04 | C03 | C08 | C07 | 5.2° | 0.5° |
| C03 | C04 | C17 | H171 | 159.0° | 172.0° |
| C03 | C04 | C05 | H052 | 172.9° | 174.6° |
| C03 | C04 | C05 | H051 | 67.5° | 65.2° |
| C05 | C04 | C03 | C08 | 30.5° | 22.6° |
| C04 | C05 | C06 | H052 | 120.2° | 119.9° |
| C04 | C05 | C06 | H051 | 120.2° | 119.9° |
| C04 | C05 | C06 | N15 | 74.9° | 56.6° |
| C04 | C05 | C06 | C07 | 40.6° | 68.7° |
| C05 | C04 | C17 | H171 | 76.6° | 56.8° |
| C04 | C05 | H052 | H051 | 119.4° | 120.3° |
| C04 | C05 | C06 | H061 | 163.6° | 173.8° |
| C14 | C09 | C08 | C03 | 1.9° | 0.3° |
| C14 | C09 | C08 | C10 | 180.0° | 180.0° |
| C14 | C09 | C08 | C07 | 179.9° | 179.9° |
| C14 | C09 | C10 | C11 | 0.4° | 0.1° |
| C14 | C09 | C10 | H101 | 179.6° | 179.9° |
| C09 | C14 | C13 | H131 | 179.9° | 179.6° |
| C03 | C08 | C09 | C07 | 178.2° | 179.8° |
| C03 | C08 | C09 | C10 | 178.1° | 179.7° |
| C03 | C08 | C07 | C06 | 16.5° | 10.7° |
| C08 | C03 | C04 | H041 | 153.0° | 145.7° |
| C03 | C08 | C07 | H072 | 137.9° | 130.9° |
| C03 | C08 | C07 | H071 | 104.9° | 109.3° |
| C12 | C11 | C10 | C09 | 1.0° | 0.3° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | H101 | 179.0° | 180.0° |
| C11 | C12 | C13 | H131 | 179.5° | 179.7° |
| C16 | N15 | C06 | C05 | 47.4° | 56.1° |
| C16 | N15 | C06 | H151 | 120.2° | 125.5° |
| C16 | N15 | C06 | C07 | 74.9° | 68.4° |
| N15 | C16 | C17 | H171 | 93.6° | 58.2° |
| C16 | N15 | C06 | H061 | 168.3° | 173.7° |
| N15 | C16 | H162 | H161 | 112.9° | 119.9° |
| C05 | C06 | C07 | C08 | 7.5° | 43.5° |
| C05 | C06 | N15 | C07 | 122.3° | 124.5° |
| C05 | C06 | N15 | H061 | 120.9° | 117.6° |
| C05 | C06 | C07 | H061 | 123.5° | 117.5° |
| C06 | C05 | C04 | H041 | 175.4° | 177.2° |
| C06 | C05 | H052 | H051 | 119.4° | 120.1° |
| C05 | C06 | C07 | H072 | 113.9° | 163.8° |
| C05 | C06 | C07 | H071 | 128.9° | 76.4° |
| C05 | C06 | N15 | H151 | 167.6° | 178.4° |
| C08 | C09 | C10 | C11 | 179.6° | 179.8° |
| C09 | C08 | C07 | C06 | 165.5° | 169.1° |
| C08 | C09 | C10 | H101 | 0.4° | 0.1° |
| C09 | C08 | C07 | H072 | 44.1° | 48.9° |
| C09 | C08 | C07 | H071 | 73.1° | 70.9° |
| C10 | C09 | C08 | C07 | 0.1° | 0.1° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | H111 | 179.0° | 179.8° |
| C08 | C07 | C06 | N15 | 110.8° | 81.4° |
| C08 | C07 | C06 | H072 | 121.4° | 120.3° |
| C08 | C07 | C06 | H071 | 121.4° | 119.9° |
| C08 | C07 | C06 | H061 | 131.0° | 161.1° |
| C08 | C07 | H072 | H071 | 115.6° | 119.8° |
| N15 | C06 | C07 | H061 | 118.2° | 117.5° |
| N15 | C06 | C05 | H052 | 45.4° | 63.3° |
| N15 | C06 | C05 | H051 | 164.9° | 176.5° |
| N15 | C06 | C07 | H072 | 127.8° | 38.9° |
| N15 | C06 | C07 | H071 | 10.6° | 158.7° |
| C06 | N15 | C16 | H162 | 95.2° | 61.7° |
| C06 | N15 | C16 | H161 | 149.1° | 178.5° |
| C10 | C11 | C12 | H121 | 179.0° | 179.7° |
| C07 | C06 | C05 | H052 | 160.8° | 171.4° |
| C07 | C06 | C05 | H051 | 79.6° | 51.2° |
| C06 | C07 | H072 | H071 | 115.6° | 119.8° |
| C07 | C06 | N15 | H151 | 45.3° | 57.1° |
| H101 | C10 | C11 | H111 | 1.0° | 0.0° |
| H131 | C13 | C12 | H121 | 0.5° | 0.0° |
| H171 | C17 | C04 | H041 | 39.3° | 66.2° |
| H171 | C17 | C16 | H162 | 144.3° | 178.3° |
| H171 | C17 | C16 | H161 | 28.6° | 61.9° |
| H171 | C17 | O18 | H181 | 61.4° | 59.2° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H041 | C04 | C05 | H052 | 64.4° | 62.9° |
| H041 | C04 | C05 | H051 | 55.2° | 57.4° |
| H052 | C05 | C06 | H061 | 76.2° | 53.9° |
| H051 | C05 | C06 | H061 | 43.4° | 66.3° |
| H061 | C06 | C07 | H072 | 9.6° | 78.6° |
| H061 | C06 | C07 | H071 | 107.6° | 41.1° |
| H061 | C06 | N15 | H151 | 71.4° | 60.8° |
| H111 | C11 | C12 | H121 | 1.1° | 0.3° |
| H151 | N15 | C16 | H162 | 25.0° | 63.9° |
| H151 | N15 | C16 | H161 | 90.7° | 56.0° |
