JGM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C10 | sing | 1.36Å | 1.30Å | |
| C10 | C11 | doub | 1.39Å | 1.35Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.45Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C07 | doub | 1.38Å | 1.35Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.46Å | |
| C01 | C02 | sing | 1.51Å | 1.45Å | |
| N04 | C02 | sing | 1.35Å | 1.35Å | |
| N04 | C05 | sing | 1.47Å | 1.34Å | |
| C02 | O03 | doub | 1.21Å | 1.24Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C05 | C14 | sing | 1.51Å | 1.54Å | |
| C14 | O15 | doub | 1.21Å | 1.26Å | |
| C14 | N16 | sing | 1.35Å | 1.33Å | |
| N16 | N17 | sing | 1.37Å | 1.31Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| O13 | H131 | sing | 0.97Å | 0.95Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 1.01Å | 1.00Å | |
| N17 | H172 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C10 | C11 | 123.2° | 120.1° |
| O13 | C10 | C09 | 117.5° | 120.1° |
| C10 | O13 | H131 | 109.5° | 114.0° |
| C11 | C10 | C09 | 119.2° | 119.8° |
| C10 | C11 | C12 | 118.7° | 120.0° |
| C10 | C11 | H111 | 120.7° | 120.0° |
| C10 | C09 | C08 | 121.0° | 120.0° |
| C10 | C09 | H091 | 119.5° | 120.0° |
| C11 | C12 | C07 | 121.6° | 120.0° |
| C12 | C11 | H111 | 120.7° | 120.0° |
| C11 | C12 | H121 | 119.2° | 120.0° |
| C09 | C08 | C07 | 122.4° | 120.0° |
| C09 | C08 | H081 | 118.8° | 120.0° |
| C08 | C09 | H091 | 119.5° | 120.0° |
| C12 | C07 | C08 | 116.9° | 120.1° |
| C12 | C07 | C06 | 124.1° | 119.9° |
| C07 | C12 | H121 | 119.2° | 120.0° |
| C08 | C07 | C06 | 118.6° | 120.0° |
| C07 | C08 | H081 | 118.8° | 120.0° |
| C07 | C06 | C05 | 120.4° | 109.5° |
| C07 | C06 | H062 | 106.6° | 109.4° |
| C07 | C06 | H061 | 106.7° | 109.5° |
| C01 | C02 | N04 | 123.1° | 120.0° |
| C01 | C02 | O03 | 117.6° | 120.0° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | N04 | C05 | 120.3° | 120.0° |
| N04 | C02 | O03 | 119.2° | 120.0° |
| C02 | N04 | H041 | 119.8° | 120.0° |
| N04 | C05 | C06 | 110.7° | 109.5° |
| N04 | C05 | C14 | 104.2° | 109.4° |
| C05 | N04 | H041 | 119.9° | 120.0° |
| N04 | C05 | H051 | 112.3° | 109.5° |
| C06 | C05 | C14 | 110.7° | 109.5° |
| C06 | C05 | H051 | 109.4° | 109.5° |
| C05 | C06 | H062 | 106.7° | 109.5° |
| C05 | C06 | H061 | 106.7° | 109.5° |
| C05 | C14 | O15 | 121.4° | 120.0° |
| C05 | C14 | N16 | 119.2° | 120.0° |
| C14 | C05 | H051 | 109.4° | 109.4° |
| O15 | C14 | N16 | 119.2° | 120.0° |
| C14 | N16 | N17 | 123.0° | 120.0° |
| C14 | N16 | H161 | 118.5° | 120.0° |
| N17 | N16 | H161 | 118.5° | 119.9° |
| N16 | N17 | H171 | 109.5° | 111.0° |
| N16 | N17 | H172 | 109.4° | 111.1° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H171 | N17 | H172 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C10 | C11 | C09 | 178.8° | 179.7° |
| O13 | C10 | C11 | C12 | 179.1° | 179.7° |
| O13 | C10 | C09 | C08 | 179.8° | 179.7° |
| O13 | C10 | C09 | H091 | 0.2° | 0.3° |
| O13 | C10 | C11 | H111 | 0.9° | 0.3° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C11 | C10 | C09 | C08 | 0.9° | 0.0° |
| C10 | C11 | C12 | C07 | 1.9° | 0.0° |
| C11 | C10 | C09 | H091 | 179.0° | 180.0° |
| C10 | C11 | C12 | H121 | 178.2° | 180.0° |
| C11 | C10 | O13 | H131 | 180.0° | 90.0° |
| C09 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 3.2° | 0.1° |
| C10 | C09 | C08 | H081 | 176.9° | 179.9° |
| C09 | C10 | C11 | H111 | 179.7° | 180.0° |
| C09 | C10 | O13 | H131 | 1.2° | 89.7° |
| C11 | C12 | C07 | H121 | 180.0° | 180.0° |
| C11 | C12 | C07 | C08 | 3.8° | 0.0° |
| C11 | C12 | C07 | C06 | 176.4° | 180.0° |
| C09 | C08 | C07 | C12 | 4.5° | 0.1° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 177.5° | 180.0° |
| C12 | C07 | C08 | C06 | 173.0° | 179.9° |
| C12 | C07 | C06 | C05 | 63.4° | 90.0° |
| C12 | C07 | C06 | H062 | 58.1° | 150.0° |
| C12 | C07 | C06 | H061 | 175.0° | 30.1° |
| C12 | C07 | C08 | H081 | 175.5° | 179.9° |
| C07 | C12 | C11 | H111 | 178.2° | 179.9° |
| C08 | C07 | C06 | C05 | 124.1° | 90.0° |
| C08 | C07 | C06 | H062 | 114.4° | 30.0° |
| C08 | C07 | C06 | H061 | 2.6° | 150.0° |
| C07 | C08 | C09 | H091 | 176.8° | 180.0° |
| C08 | C07 | C12 | H121 | 176.2° | 180.0° |
| C07 | C06 | C05 | N04 | 75.9° | 65.0° |
| C07 | C06 | C05 | H062 | 121.5° | 120.0° |
| C07 | C06 | C05 | H061 | 121.6° | 120.0° |
| C07 | C06 | C05 | C14 | 169.1° | 175.0° |
| C07 | C06 | C05 | H051 | 48.4° | 55.1° |
| C07 | C06 | H062 | H061 | 115.1° | 120.0° |
| C06 | C07 | C08 | H081 | 2.5° | 0.0° |
| C06 | C07 | C12 | H121 | 3.6° | 0.0° |
| C01 | C02 | N04 | O03 | 176.8° | 180.0° |
| C01 | C02 | N04 | C05 | 179.4° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C01 | C02 | N04 | H041 | 0.6° | 0.0° |
| C02 | N04 | C05 | H041 | 180.0° | 179.9° |
| C02 | N04 | C05 | C06 | 179.9° | 155.0° |
| C02 | N04 | C05 | C14 | 61.0° | 85.0° |
| N04 | C02 | C01 | H011 | 176.9° | 180.0° |
| N04 | C02 | C01 | H012 | 63.1° | 60.0° |
| N04 | C02 | C01 | H013 | 56.8° | 60.0° |
| C02 | N04 | C05 | H051 | 57.3° | 35.0° |
| C05 | N04 | C02 | O03 | 3.8° | 0.0° |
| N04 | C05 | C06 | C14 | 115.0° | 120.0° |
| N04 | C05 | C06 | H051 | 124.3° | 120.0° |
| N04 | C05 | C14 | H051 | 120.3° | 119.9° |
| N04 | C05 | C14 | O15 | 28.8° | 0.0° |
| N04 | C05 | C14 | N16 | 145.6° | 180.0° |
| N04 | C05 | C06 | H062 | 162.6° | 55.0° |
| N04 | C05 | C06 | H061 | 45.6° | 175.0° |
| O03 | C02 | C01 | H011 | 0.0° | 0.0° |
| O03 | C02 | C01 | H012 | 120.0° | 120.0° |
| O03 | C02 | C01 | H013 | 120.0° | 120.0° |
| O03 | C02 | N04 | H041 | 176.2° | 180.0° |
| C06 | C05 | C14 | H051 | 120.6° | 120.0° |
| C06 | C05 | C14 | O15 | 90.3° | 120.0° |
| C06 | C05 | C14 | N16 | 95.3° | 60.0° |
| C06 | C05 | N04 | H041 | 0.1° | 25.1° |
| C05 | C06 | H062 | H061 | 115.1° | 120.0° |
| C05 | C14 | O15 | N16 | 174.4° | 180.0° |
| C05 | C14 | N16 | N17 | 178.6° | 180.0° |
| C14 | C05 | N04 | H041 | 119.0° | 95.0° |
| C14 | C05 | C06 | H062 | 47.6° | 65.0° |
| C14 | C05 | C06 | H061 | 69.4° | 55.0° |
| C05 | C14 | N16 | H161 | 1.4° | 0.0° |
| O15 | C14 | N16 | N17 | 4.1° | 0.0° |
| O15 | C14 | C05 | H051 | 149.1° | 120.0° |
| O15 | C14 | N16 | H161 | 176.0° | 180.0° |
| C14 | N16 | N17 | H161 | 180.0° | 180.0° |
| N16 | C14 | C05 | H051 | 25.3° | 60.0° |
| C14 | N16 | N17 | H171 | 180.0° | 56.0° |
| C14 | N16 | N17 | H172 | 60.0° | 180.0° |
| N16 | N17 | H171 | H172 | 120.0° | 124.0° |
| H011 | C01 | H012 | H013 | 119.9° | 120.1° |
| H041 | N04 | C05 | H051 | 122.7° | 145.1° |
| H051 | C05 | C06 | H062 | 73.1° | 175.0° |
| H051 | C05 | C06 | H061 | 170.0° | 65.0° |
| H081 | C08 | C09 | H091 | 3.2° | 0.1° |
| H111 | C11 | C12 | H121 | 1.8° | 0.1° |
| H161 | N16 | N17 | H171 | 0.0° | 123.9° |
| H161 | N16 | N17 | H172 | 120.0° | 0.0° |
