JJM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N13 | sing | 1.46Å | 1.50Å | |
| N12 | N13 | sing | 1.40Å | 1.26Å | Aromatic |
| N12 | C11 | doub | 1.30Å | 1.25Å | Aromatic |
| N13 | C14 | sing | 1.36Å | 1.27Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.37Å | Aromatic |
| C14 | N15 | doub | 1.33Å | 1.31Å | Aromatic |
| C14 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C09 | doub | 1.41Å | 1.42Å | Aromatic |
| C16 | N17 | doub | 1.32Å | 1.32Å | Aromatic |
| C09 | N17 | sing | 1.33Å | 1.33Å | Aromatic |
| C09 | N08 | sing | 1.38Å | 1.41Å | |
| N08 | C06 | sing | 1.40Å | 1.43Å | |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.35Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.35Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.48Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N13 | N12 | 117.5° | 125.9° |
| C18 | N13 | C14 | 127.7° | 125.9° |
| N13 | C18 | H181 | 109.5° | 109.5° |
| N13 | C18 | H182 | 109.4° | 109.5° |
| N13 | C18 | H183 | 109.5° | 109.4° |
| N13 | N12 | C11 | 107.8° | 109.7° |
| N12 | N13 | C14 | 114.8° | 108.2° |
| N12 | C11 | C10 | 109.6° | 108.4° |
| N12 | C11 | H111 | 125.2° | 125.8° |
| N13 | C14 | N15 | 132.0° | 134.6° |
| N13 | C14 | C10 | 103.6° | 106.6° |
| C11 | C10 | C14 | 104.1° | 107.0° |
| C11 | C10 | C09 | 139.5° | 134.7° |
| C10 | C11 | H111 | 125.2° | 125.8° |
| N15 | C14 | C10 | 124.5° | 118.8° |
| C14 | N15 | C16 | 114.8° | 120.7° |
| C14 | C10 | C09 | 116.4° | 118.3° |
| N15 | C16 | N17 | 126.3° | 122.6° |
| N15 | C16 | H161 | 116.9° | 118.7° |
| C10 | C09 | N17 | 118.3° | 118.4° |
| C10 | C09 | N08 | 121.7° | 120.8° |
| C16 | N17 | C09 | 119.7° | 121.2° |
| N17 | C16 | H161 | 116.8° | 118.7° |
| N17 | C09 | N08 | 120.0° | 120.8° |
| C09 | N08 | C06 | 123.5° | 120.0° |
| C09 | N08 | H081 | 118.3° | 119.9° |
| N08 | C06 | C05 | 118.8° | 120.1° |
| N08 | C06 | C07 | 122.6° | 120.1° |
| C06 | N08 | H081 | 118.3° | 120.0° |
| C05 | C06 | C07 | 118.4° | 119.8° |
| C06 | C05 | C04 | 120.2° | 119.9° |
| C06 | C05 | H051 | 119.9° | 120.0° |
| C06 | C07 | C02 | 122.3° | 119.9° |
| C06 | C07 | H071 | 118.9° | 120.0° |
| C05 | C04 | C03 | 120.3° | 120.0° |
| C05 | C04 | H041 | 119.8° | 120.0° |
| C04 | C05 | H051 | 119.9° | 120.0° |
| C07 | C02 | C03 | 118.8° | 120.1° |
| C07 | C02 | C01 | 121.6° | 120.0° |
| C02 | C07 | H071 | 118.8° | 120.1° |
| C04 | C03 | C02 | 119.7° | 120.2° |
| C04 | C03 | H031 | 120.2° | 119.8° |
| C03 | C04 | H041 | 119.9° | 120.0° |
| C03 | C02 | C01 | 119.4° | 119.9° |
| C02 | C03 | H031 | 120.2° | 120.0° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | N13 | N12 | C14 | 178.7° | 179.9° |
| C18 | N13 | N12 | C11 | 179.5° | 180.0° |
| C18 | N13 | C14 | N15 | 1.4° | 0.1° |
| C18 | N13 | C14 | C10 | 179.7° | 179.8° |
| N13 | C18 | H181 | H182 | 120.0° | 120.1° |
| N13 | C18 | H181 | H183 | 120.0° | 120.0° |
| N13 | C18 | H182 | H183 | 120.0° | 119.9° |
| N13 | N12 | C11 | C10 | 1.7° | 0.2° |
| N12 | N13 | C14 | N15 | 179.9° | 180.0° |
| N12 | N13 | C14 | C10 | 1.1° | 0.1° |
| N13 | N12 | C11 | H111 | 178.3° | 179.8° |
| N12 | N13 | C18 | H181 | 0.0° | 90.0° |
| N12 | N13 | C18 | H182 | 120.0° | 149.9° |
| N12 | N13 | C18 | H183 | 120.0° | 30.0° |
| C11 | N12 | N13 | C14 | 1.8° | 0.1° |
| N12 | C11 | C10 | H111 | 180.0° | 180.0° |
| N12 | C11 | C10 | C14 | 1.0° | 0.3° |
| N12 | C11 | C10 | C09 | 179.7° | 180.0° |
| N13 | C14 | C10 | C11 | 0.1° | 0.2° |
| N13 | C14 | N15 | C10 | 178.8° | 179.9° |
| N13 | C14 | N15 | C16 | 179.9° | 179.9° |
| N13 | C14 | C10 | C09 | 179.5° | 180.0° |
| C14 | N13 | C18 | H181 | 178.5° | 90.0° |
| C14 | N13 | C18 | H182 | 58.5° | 30.1° |
| C14 | N13 | C18 | H183 | 61.5° | 150.1° |
| C11 | C10 | C14 | N15 | 179.2° | 179.8° |
| C11 | C10 | C14 | C09 | 179.5° | 179.7° |
| C11 | C10 | C09 | N17 | 179.9° | 179.9° |
| C11 | C10 | C09 | N08 | 1.0° | 0.0° |
| N15 | C14 | C10 | C09 | 0.4° | 0.1° |
| C14 | N15 | C16 | N17 | 1.0° | 0.2° |
| C14 | N15 | C16 | H161 | 179.0° | 179.9° |
| C10 | C14 | N15 | C16 | 1.1° | 0.0° |
| C14 | C10 | C09 | N17 | 0.6° | 0.3° |
| C14 | C10 | C09 | N08 | 179.7° | 179.7° |
| C14 | C10 | C11 | H111 | 179.0° | 179.7° |
| N15 | C16 | N17 | H161 | 180.0° | 179.9° |
| N15 | C16 | N17 | C09 | 0.1° | 0.4° |
| C10 | C09 | N17 | C16 | 0.7° | 0.4° |
| C10 | C09 | N17 | N08 | 179.1° | 179.9° |
| C10 | C09 | N08 | C06 | 170.1° | 174.4° |
| C10 | C09 | N08 | H081 | 9.8° | 5.5° |
| C09 | C10 | C11 | H111 | 0.3° | 0.0° |
| C16 | N17 | C09 | N08 | 179.9° | 179.5° |
| N17 | C09 | N08 | C06 | 10.8° | 5.6° |
| N17 | C09 | N08 | H081 | 169.3° | 174.4° |
| C09 | N17 | C16 | H161 | 179.9° | 179.7° |
| C09 | N08 | C06 | H081 | 180.0° | 180.0° |
| C09 | N08 | C06 | C05 | 151.9° | 32.8° |
| C09 | N08 | C06 | C07 | 32.2° | 146.9° |
| N08 | C06 | C05 | C07 | 176.1° | 179.7° |
| N08 | C06 | C05 | C04 | 177.9° | 180.0° |
| N08 | C06 | C07 | C02 | 179.1° | 179.7° |
| N08 | C06 | C05 | H051 | 2.0° | 0.0° |
| N08 | C06 | C07 | H071 | 0.8° | 0.2° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C05 | C06 | C07 | C02 | 4.9° | 0.5° |
| C06 | C05 | C04 | C03 | 0.8° | 0.1° |
| C06 | C05 | C04 | H041 | 179.2° | 180.0° |
| C05 | C06 | C07 | H071 | 175.1° | 180.0° |
| C05 | C06 | N08 | H081 | 28.2° | 147.2° |
| C07 | C06 | C05 | C04 | 1.8° | 0.3° |
| C06 | C07 | C02 | H071 | 180.0° | 179.5° |
| C06 | C07 | C02 | C03 | 5.3° | 0.5° |
| C06 | C07 | C02 | C01 | 178.7° | 179.7° |
| C07 | C06 | C05 | H051 | 178.2° | 179.8° |
| C07 | C06 | N08 | H081 | 147.8° | 33.1° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.3° | 0.0° |
| C05 | C04 | C03 | H031 | 179.6° | 180.0° |
| C07 | C02 | C03 | C04 | 2.6° | 0.2° |
| C07 | C02 | C03 | C01 | 176.1° | 179.8° |
| C07 | C02 | C01 | H011 | 92.1° | 90.2° |
| C07 | C02 | C01 | H012 | 147.9° | 29.7° |
| C07 | C02 | C01 | H013 | 27.9° | 149.7° |
| C07 | C02 | C03 | H031 | 177.5° | 179.8° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 178.6° | 180.0° |
| C03 | C04 | C05 | H051 | 179.3° | 180.0° |
| C03 | C02 | C01 | H011 | 91.9° | 90.0° |
| C03 | C02 | C01 | H012 | 28.0° | 150.1° |
| C03 | C02 | C01 | H013 | 148.0° | 30.1° |
| C02 | C03 | C04 | H041 | 179.6° | 179.9° |
| C03 | C02 | C07 | H071 | 174.7° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 119.9° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 1.4° | 0.0° |
| C01 | C02 | C07 | H071 | 1.3° | 0.2° |
| H011 | C01 | H012 | H013 | 120.0° | 120.1° |
| H031 | C03 | C04 | H041 | 0.4° | 0.1° |
| H041 | C04 | C05 | H051 | 0.8° | 0.1° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
