JMM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.40Å | 1.37Å | Aromatic |
| C01 | C05 | doub | 1.35Å | 1.34Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.37Å | Aromatic |
| C05 | O04 | sing | 1.34Å | 1.33Å | Aromatic |
| O07 | C06 | doub | 1.22Å | 1.21Å | |
| C03 | C06 | sing | 1.47Å | 1.43Å | |
| C03 | O04 | sing | 1.35Å | 1.30Å | Aromatic |
| C06 | N08 | sing | 1.35Å | 1.44Å | |
| N08 | C09 | sing | 1.47Å | 1.52Å | |
| N08 | C13 | sing | 1.47Å | 1.41Å | |
| C09 | C10 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.56Å | |
| C10 | N11 | sing | 1.47Å | 1.45Å | |
| C12 | N11 | sing | 1.47Å | 1.46Å | |
| N11 | C14 | sing | 1.35Å | 1.45Å | |
| C14 | O15 | doub | 1.21Å | 1.19Å | |
| C14 | C16 | sing | 1.51Å | 1.45Å | |
| C18 | C16 | sing | 1.53Å | 1.55Å | |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.57Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C05 | 105.1° | 107.1° |
| C01 | C02 | C03 | 106.5° | 106.7° |
| C02 | C01 | H011 | 127.5° | 126.4° |
| C01 | C02 | H021 | 126.7° | 126.7° |
| C01 | C05 | O04 | 111.6° | 108.7° |
| C05 | C01 | H011 | 127.4° | 126.5° |
| C01 | C05 | H051 | 124.2° | 125.6° |
| C02 | C03 | C06 | 128.5° | 126.0° |
| C02 | C03 | O04 | 110.2° | 108.0° |
| C03 | C02 | H021 | 126.7° | 126.6° |
| C05 | O04 | C03 | 106.5° | 109.4° |
| O04 | C05 | H051 | 124.2° | 125.7° |
| O07 | C06 | C03 | 113.8° | 120.0° |
| O07 | C06 | N08 | 122.0° | 120.0° |
| C06 | C03 | O04 | 121.3° | 125.9° |
| C03 | C06 | N08 | 124.2° | 120.0° |
| C06 | N08 | C09 | 123.7° | 120.6° |
| C06 | N08 | C13 | 122.5° | 120.6° |
| C09 | N08 | C13 | 113.7° | 118.8° |
| N08 | C09 | C10 | 110.9° | 108.6° |
| N08 | C09 | H092 | 109.1° | 109.6° |
| N08 | C09 | H091 | 109.1° | 109.6° |
| N08 | C13 | C12 | 114.0° | 108.6° |
| N08 | C13 | H131 | 108.3° | 109.6° |
| N08 | C13 | H132 | 108.3° | 109.7° |
| C09 | C10 | N11 | 113.8° | 108.6° |
| C09 | C10 | H101 | 108.4° | 109.6° |
| C09 | C10 | H102 | 108.4° | 109.8° |
| C10 | C09 | H092 | 109.1° | 109.6° |
| C10 | C09 | H091 | 109.1° | 109.6° |
| C13 | C12 | N11 | 115.2° | 108.6° |
| C12 | C13 | H131 | 108.4° | 109.6° |
| C12 | C13 | H132 | 108.4° | 109.6° |
| C13 | C12 | H122 | 108.0° | 109.6° |
| C13 | C12 | H121 | 108.0° | 109.6° |
| C10 | N11 | C12 | 113.0° | 118.8° |
| C10 | N11 | C14 | 124.7° | 120.6° |
| N11 | C10 | H101 | 108.4° | 109.6° |
| N11 | C10 | H102 | 108.4° | 109.6° |
| C12 | N11 | C14 | 122.4° | 120.6° |
| N11 | C12 | H122 | 108.0° | 109.6° |
| N11 | C12 | H121 | 108.0° | 109.6° |
| N11 | C14 | O15 | 120.9° | 120.0° |
| N11 | C14 | C16 | 124.1° | 120.0° |
| O15 | C14 | C16 | 115.0° | 120.0° |
| C14 | C16 | C18 | 114.1° | 117.5° |
| C14 | C16 | C17 | 117.1° | 117.5° |
| C14 | C16 | H161 | 119.1° | 115.6° |
| C16 | C18 | C17 | 61.5° | 60.0° |
| C18 | C16 | C17 | 58.1° | 60.0° |
| C18 | C16 | H161 | 117.1° | 117.5° |
| C16 | C18 | H181 | 119.7° | 117.5° |
| C16 | C18 | H182 | 119.7° | 117.5° |
| C18 | C17 | C16 | 60.4° | 60.0° |
| C18 | C17 | H171 | 119.9° | 117.5° |
| C18 | C17 | H172 | 119.9° | 117.6° |
| C17 | C18 | H181 | 119.7° | 117.5° |
| C17 | C18 | H182 | 119.7° | 117.5° |
| C16 | C17 | H171 | 119.9° | 117.5° |
| C16 | C17 | H172 | 120.0° | 117.5° |
| C17 | C16 | H161 | 116.8° | 117.5° |
| H101 | C10 | H102 | 109.5° | 109.6° |
| H131 | C13 | H132 | 109.5° | 109.6° |
| H171 | C17 | H172 | 109.5° | 115.6° |
| H092 | C09 | H091 | 109.5° | 109.8° |
| H122 | C12 | H121 | 109.5° | 109.8° |
| H181 | C18 | H182 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C05 | H011 | 180.0° | 179.7° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C02 | C01 | C05 | O04 | 1.0° | 0.0° |
| C01 | C02 | C03 | C06 | 179.3° | 179.9° |
| C01 | C02 | C03 | O04 | 0.9° | 0.0° |
| C02 | C01 | C05 | H051 | 179.0° | 180.0° |
| C05 | C01 | C02 | C03 | 0.0° | 0.0° |
| C01 | C05 | O04 | H051 | 180.0° | 180.0° |
| C01 | C05 | O04 | C03 | 1.5° | 0.0° |
| C05 | C01 | C02 | H021 | 180.0° | 180.0° |
| C02 | C03 | O04 | C05 | 1.5° | 0.0° |
| C02 | C03 | C06 | O07 | 20.3° | 6.1° |
| C02 | C03 | C06 | O04 | 178.2° | 179.9° |
| C02 | C03 | C06 | N08 | 159.2° | 173.9° |
| C03 | C02 | C01 | H011 | 180.0° | 179.7° |
| C05 | O04 | C03 | C06 | 180.0° | 179.9° |
| O04 | C05 | C01 | H011 | 179.0° | 179.7° |
| O07 | C06 | C03 | N08 | 179.5° | 179.9° |
| O07 | C06 | C03 | O04 | 161.5° | 173.8° |
| O07 | C06 | N08 | C09 | 2.3° | 5.4° |
| O07 | C06 | N08 | C13 | 178.0° | 174.6° |
| C03 | C06 | N08 | C09 | 177.1° | 174.5° |
| C03 | C06 | N08 | C13 | 1.5° | 5.5° |
| C06 | C03 | C02 | H021 | 0.7° | 0.1° |
| O04 | C03 | C06 | N08 | 19.0° | 6.3° |
| O04 | C03 | C02 | H021 | 179.1° | 180.0° |
| C03 | O04 | C05 | H051 | 178.4° | 180.0° |
| C06 | N08 | C09 | C13 | 176.0° | 180.0° |
| C06 | N08 | C09 | C10 | 135.5° | 124.8° |
| C06 | N08 | C13 | C12 | 172.6° | 124.8° |
| C06 | N08 | C13 | H131 | 51.9° | 5.0° |
| C06 | N08 | C13 | H132 | 66.7° | 115.4° |
| C06 | N08 | C09 | H092 | 15.3° | 5.0° |
| C06 | N08 | C09 | H091 | 104.3° | 115.5° |
| N08 | C09 | C10 | H092 | 120.2° | 119.8° |
| N08 | C09 | C10 | H091 | 120.2° | 119.7° |
| C09 | N08 | C13 | C12 | 11.4° | 55.2° |
| N08 | C09 | C10 | N11 | 60.0° | 49.4° |
| N08 | C09 | C10 | H101 | 60.7° | 169.2° |
| N08 | C09 | C10 | H102 | 179.4° | 70.4° |
| C09 | N08 | C13 | H131 | 132.0° | 175.0° |
| C09 | N08 | C13 | H132 | 109.3° | 64.6° |
| N08 | C09 | H092 | H091 | 119.3° | 120.4° |
| C13 | N08 | C09 | C10 | 40.5° | 55.2° |
| N08 | C13 | C12 | H131 | 120.6° | 119.7° |
| N08 | C13 | C12 | H132 | 120.7° | 119.9° |
| N08 | C13 | C12 | N11 | 51.3° | 49.4° |
| N08 | C13 | H131 | H132 | 117.9° | 120.5° |
| C13 | N08 | C09 | H092 | 160.7° | 175.0° |
| C13 | N08 | C09 | H091 | 79.8° | 64.5° |
| N08 | C13 | C12 | H122 | 69.5° | 70.3° |
| N08 | C13 | C12 | H121 | 172.2° | 169.2° |
| C09 | C10 | N11 | H101 | 120.6° | 119.8° |
| C09 | C10 | N11 | H102 | 120.6° | 119.9° |
| C09 | C10 | N11 | C12 | 21.0° | 55.2° |
| C09 | C10 | N11 | C14 | 158.3° | 124.8° |
| C09 | C10 | H101 | H102 | 118.0° | 120.5° |
| C10 | C09 | H092 | H091 | 119.3° | 120.4° |
| C13 | C12 | N11 | C10 | 32.5° | 55.2° |
| C13 | C12 | N11 | H122 | 120.8° | 119.7° |
| C13 | C12 | N11 | H121 | 120.8° | 119.7° |
| C13 | C12 | N11 | C14 | 148.1° | 124.8° |
| C12 | C13 | H131 | H132 | 118.0° | 120.4° |
| C13 | C12 | H122 | H121 | 117.4° | 120.4° |
| C10 | N11 | C12 | C14 | 179.4° | 180.0° |
| C10 | N11 | C14 | O15 | 0.0° | 0.1° |
| C10 | N11 | C14 | C16 | 179.7° | 180.0° |
| N11 | C10 | H101 | H102 | 118.1° | 120.3° |
| N11 | C10 | C09 | H092 | 179.8° | 169.2° |
| N11 | C10 | C09 | H091 | 60.3° | 70.3° |
| C10 | N11 | C12 | H122 | 88.3° | 64.5° |
| C10 | N11 | C12 | H121 | 153.4° | 174.9° |
| C12 | N11 | C14 | O15 | 179.3° | 180.0° |
| C12 | N11 | C14 | C16 | 0.3° | 0.0° |
| C12 | N11 | C10 | H101 | 99.6° | 175.0° |
| C12 | N11 | C10 | H102 | 141.7° | 64.7° |
| N11 | C12 | C13 | H131 | 172.0° | 169.2° |
| N11 | C12 | C13 | H132 | 69.3° | 70.5° |
| N11 | C12 | H122 | H121 | 117.4° | 120.5° |
| N11 | C14 | O15 | C16 | 179.7° | 179.9° |
| N11 | C14 | C16 | C18 | 122.6° | 111.4° |
| N11 | C14 | C16 | C17 | 172.3° | 179.9° |
| C14 | N11 | C10 | H101 | 81.0° | 5.0° |
| C14 | N11 | C10 | H102 | 37.7° | 115.3° |
| C14 | N11 | C12 | H122 | 91.1° | 115.5° |
| C14 | N11 | C12 | H121 | 27.2° | 5.1° |
| N11 | C14 | C16 | H161 | 22.5° | 34.4° |
| O15 | C14 | C16 | C18 | 57.7° | 68.6° |
| O15 | C14 | C16 | C17 | 7.4° | 0.0° |
| O15 | C14 | C16 | H161 | 157.1° | 145.7° |
| C14 | C16 | C18 | C17 | 108.0° | 107.5° |
| C14 | C16 | C18 | H161 | 145.9° | 145.0° |
| C14 | C16 | C17 | H161 | 150.4° | 145.0° |
| C14 | C16 | C17 | H171 | 147.6° | 0.0° |
| C14 | C16 | C17 | H172 | 6.7° | 144.9° |
| C14 | C16 | C18 | H181 | 142.2° | 0.0° |
| C14 | C16 | C18 | H182 | 1.9° | 145.0° |
| C16 | C18 | C17 | H181 | 109.9° | 107.5° |
| C16 | C18 | C17 | H182 | 109.9° | 107.5° |
| C18 | C16 | C17 | H161 | 106.7° | 107.5° |
| C16 | C18 | C17 | H171 | 109.6° | 107.4° |
| C16 | C18 | C17 | H172 | 109.6° | 107.4° |
| C16 | C18 | H181 | H182 | 143.9° | 145.7° |
| C18 | C17 | H171 | H172 | 144.5° | 145.8° |
| C17 | C18 | H181 | H182 | 143.9° | 145.7° |
| C16 | C17 | H171 | H172 | 144.5° | 145.6° |
| H101 | C10 | C09 | H092 | 59.6° | 71.1° |
| H101 | C10 | C09 | H091 | 179.1° | 49.5° |
| H102 | C10 | C09 | H092 | 59.2° | 49.4° |
| H102 | C10 | C09 | H091 | 60.4° | 169.9° |
| H131 | C13 | C12 | H122 | 51.1° | 49.4° |
| H131 | C13 | C12 | H121 | 67.2° | 71.1° |
| H132 | C13 | C12 | H122 | 169.8° | 169.8° |
| H132 | C13 | C12 | H121 | 51.5° | 49.2° |
| H171 | C17 | C16 | H161 | 2.9° | 145.0° |
| H171 | C17 | C18 | H181 | 0.3° | 0.1° |
| H171 | C17 | C18 | H182 | 140.6° | 145.1° |
| H172 | C17 | C16 | H161 | 143.8° | 0.1° |
| H172 | C17 | C18 | H181 | 140.5° | 145.0° |
| H172 | C17 | C18 | H182 | 0.3° | 0.0° |
| H011 | C01 | C02 | H021 | 0.1° | 0.3° |
| H011 | C01 | C05 | H051 | 1.0° | 0.3° |
| H161 | C16 | C18 | H181 | 3.7° | 145.0° |
| H161 | C16 | C18 | H182 | 144.0° | 0.0° |
