JMA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.48Å | |
| C03 | C02 | sing | 1.53Å | 1.61Å | |
| C03 | C04 | sing | 1.53Å | 1.58Å | |
| C04 | C05 | sing | 1.53Å | 1.57Å | |
| C05 | N06 | sing | 1.47Å | 1.47Å | |
| C07 | N06 | sing | 1.36Å | 1.40Å | Aromatic |
| C07 | N08 | doub | 1.30Å | 1.40Å | Aromatic |
| N06 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| N08 | C09 | sing | 1.36Å | 1.42Å | Aromatic |
| C16 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.35Å | Aromatic |
| C13 | C11 | sing | 1.39Å | 1.34Å | Aromatic |
| C13 | CL14 | sing | 1.74Å | 1.67Å | |
| C11 | CL12 | sing | 1.74Å | 1.61Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 106.3° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.1° |
| O01 | C02 | H021 | 110.3° | 109.5° |
| O01 | C02 | H022 | 110.3° | 109.4° |
| C02 | C03 | C04 | 112.9° | 109.5° |
| C03 | C02 | H021 | 110.3° | 109.5° |
| C03 | C02 | H022 | 110.3° | 109.4° |
| C02 | C03 | H031 | 108.6° | 109.5° |
| C02 | C03 | H032 | 108.6° | 109.5° |
| C03 | C04 | C05 | 116.4° | 109.5° |
| C04 | C03 | H031 | 108.6° | 109.5° |
| C04 | C03 | H032 | 108.6° | 109.5° |
| C03 | C04 | H041 | 107.7° | 109.5° |
| C03 | C04 | H042 | 107.7° | 109.5° |
| C04 | C05 | N06 | 118.2° | 109.5° |
| C05 | C04 | H041 | 107.7° | 109.5° |
| C05 | C04 | H042 | 107.7° | 109.5° |
| C04 | C05 | H051 | 107.2° | 109.5° |
| C04 | C05 | H052 | 107.3° | 109.5° |
| C05 | N06 | C07 | 120.8° | 126.4° |
| C05 | N06 | C16 | 131.3° | 126.3° |
| N06 | C05 | H051 | 107.2° | 109.5° |
| N06 | C05 | H052 | 107.2° | 109.5° |
| N06 | C07 | N08 | 107.6° | 110.1° |
| C07 | N06 | C16 | 107.8° | 107.3° |
| N06 | C07 | H071 | 126.2° | 124.9° |
| C07 | N08 | C09 | 108.6° | 109.6° |
| N08 | C07 | H071 | 126.2° | 125.0° |
| N06 | C16 | C09 | 108.5° | 106.0° |
| N06 | C16 | C15 | 132.6° | 134.0° |
| N08 | C09 | C16 | 107.5° | 106.9° |
| N08 | C09 | C10 | 131.1° | 133.5° |
| C09 | C16 | C15 | 118.9° | 120.0° |
| C16 | C09 | C10 | 121.4° | 119.5° |
| C16 | C15 | C13 | 119.0° | 119.8° |
| C16 | C15 | H151 | 120.5° | 120.1° |
| C09 | C10 | C11 | 117.4° | 119.8° |
| C09 | C10 | H101 | 121.3° | 120.1° |
| C15 | C13 | C11 | 121.3° | 120.4° |
| C15 | C13 | CL14 | 118.3° | 119.8° |
| C13 | C15 | H151 | 120.5° | 120.1° |
| C10 | C11 | C13 | 122.0° | 120.5° |
| C10 | C11 | CL12 | 121.0° | 119.8° |
| C11 | C10 | H101 | 121.3° | 120.1° |
| C11 | C13 | CL14 | 120.4° | 119.8° |
| C13 | C11 | CL12 | 116.8° | 119.8° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H041 | C04 | H042 | 109.4° | 109.4° |
| H051 | C05 | H052 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H021 | 119.5° | 120.0° |
| O01 | C02 | C03 | H022 | 119.5° | 119.9° |
| O01 | C02 | C03 | C04 | 172.1° | 180.0° |
| O01 | C02 | H021 | H022 | 121.5° | 120.0° |
| O01 | C02 | C03 | H031 | 67.4° | 60.0° |
| O01 | C02 | C03 | H032 | 51.6° | 60.0° |
| C02 | C03 | C04 | H031 | 120.5° | 120.0° |
| C02 | C03 | C04 | H032 | 120.5° | 120.0° |
| C02 | C03 | C04 | C05 | 39.5° | 180.0° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| C03 | C02 | H021 | H022 | 121.5° | 120.0° |
| C02 | C03 | H031 | H032 | 118.5° | 120.0° |
| C02 | C03 | C04 | H041 | 160.5° | 60.0° |
| C02 | C03 | C04 | H042 | 81.5° | 60.0° |
| C03 | C04 | C05 | H041 | 121.0° | 120.0° |
| C03 | C04 | C05 | H042 | 121.0° | 120.0° |
| C03 | C04 | C05 | N06 | 149.8° | 180.0° |
| C04 | C03 | C02 | H021 | 52.6° | 60.0° |
| C04 | C03 | C02 | H022 | 68.4° | 60.0° |
| C04 | C03 | H031 | H032 | 118.4° | 120.0° |
| C03 | C04 | H041 | H042 | 116.8° | 120.0° |
| C03 | C04 | C05 | H051 | 88.9° | 60.0° |
| C03 | C04 | C05 | H052 | 28.6° | 60.0° |
| C04 | C05 | N06 | H051 | 121.2° | 120.0° |
| C04 | C05 | N06 | H052 | 121.3° | 120.0° |
| C04 | C05 | N06 | C07 | 15.0° | 95.0° |
| C04 | C05 | N06 | C16 | 167.0° | 85.0° |
| C05 | C04 | C03 | H031 | 81.0° | 60.0° |
| C05 | C04 | C03 | H032 | 160.0° | 60.0° |
| C05 | C04 | H041 | H042 | 116.9° | 120.0° |
| C04 | C05 | H051 | H052 | 116.1° | 120.0° |
| C05 | N06 | C07 | C16 | 178.4° | 180.0° |
| C05 | N06 | C07 | N08 | 179.6° | 180.0° |
| C05 | N06 | C16 | C09 | 179.3° | 180.0° |
| C05 | N06 | C16 | C15 | 2.0° | 0.0° |
| N06 | C05 | C04 | H041 | 28.8° | 60.0° |
| N06 | C05 | C04 | H042 | 89.1° | 60.0° |
| N06 | C05 | H051 | H052 | 116.0° | 120.0° |
| C05 | N06 | C07 | H071 | 0.4° | 0.0° |
| N06 | C07 | N08 | H071 | 180.0° | 179.9° |
| N06 | C07 | N08 | C09 | 2.1° | 0.1° |
| C07 | N06 | C16 | C09 | 1.1° | 0.0° |
| C07 | N06 | C16 | C15 | 179.8° | 180.0° |
| C07 | N06 | C05 | H051 | 136.2° | 145.0° |
| C07 | N06 | C05 | H052 | 106.3° | 25.0° |
| N08 | C07 | N06 | C16 | 2.0° | 0.0° |
| C07 | N08 | C09 | C16 | 1.4° | 0.1° |
| C07 | N08 | C09 | C10 | 178.6° | 180.0° |
| N06 | C16 | C09 | N08 | 0.2° | 0.0° |
| N06 | C16 | C09 | C15 | 178.9° | 180.0° |
| N06 | C16 | C09 | C10 | 179.8° | 180.0° |
| N06 | C16 | C15 | C13 | 179.8° | 179.8° |
| N06 | C16 | C15 | H151 | 0.2° | 0.3° |
| C16 | N06 | C05 | H051 | 45.7° | 35.0° |
| C16 | N06 | C05 | H052 | 71.8° | 155.0° |
| C16 | N06 | C07 | H071 | 178.0° | 180.0° |
| N08 | C09 | C16 | C10 | 180.0° | 179.9° |
| N08 | C09 | C16 | C15 | 178.7° | 179.9° |
| N08 | C09 | C10 | C11 | 179.6° | 179.9° |
| N08 | C09 | C10 | H101 | 0.4° | 0.2° |
| C09 | N08 | C07 | H071 | 177.9° | 180.0° |
| C09 | C16 | C15 | C13 | 1.3° | 0.3° |
| C16 | C09 | C10 | C11 | 0.4° | 0.0° |
| C16 | C09 | C10 | H101 | 179.6° | 179.7° |
| C09 | C16 | C15 | H151 | 178.7° | 179.7° |
| C15 | C16 | C09 | C10 | 1.3° | 0.0° |
| C16 | C15 | C13 | H151 | 180.0° | 179.4° |
| C16 | C15 | C13 | C11 | 0.3° | 0.5° |
| C16 | C15 | C13 | CL14 | 179.8° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C13 | 0.6° | 0.3° |
| C09 | C10 | C11 | CL12 | 175.4° | 179.7° |
| C15 | C13 | C11 | C10 | 0.7° | 0.6° |
| C15 | C13 | C11 | CL14 | 179.5° | 179.4° |
| C15 | C13 | C11 | CL12 | 175.6° | 179.5° |
| C10 | C11 | C13 | CL12 | 175.0° | 180.0° |
| C10 | C11 | C13 | CL14 | 178.8° | 180.0° |
| C13 | C11 | C10 | H101 | 179.4° | 180.0° |
| C11 | C13 | C15 | H151 | 179.7° | 180.0° |
| CL14 | C13 | C11 | CL12 | 3.9° | 0.0° |
| CL14 | C13 | C15 | H151 | 0.2° | 0.6° |
| CL12 | C11 | C10 | H101 | 4.6° | 0.0° |
| H011 | O01 | C02 | H021 | 60.5° | 60.0° |
| H011 | O01 | C02 | H022 | 60.5° | 60.0° |
| H021 | C02 | C03 | H031 | 173.1° | 180.0° |
| H021 | C02 | C03 | H032 | 67.9° | 60.0° |
| H022 | C02 | C03 | H031 | 52.1° | 60.0° |
| H022 | C02 | C03 | H032 | 171.1° | 180.0° |
| H031 | C03 | C04 | H041 | 40.0° | NaN° |
| H031 | C03 | C04 | H042 | 157.9° | 60.0° |
| H032 | C03 | C04 | H041 | 79.0° | 60.0° |
| H032 | C03 | C04 | H042 | 39.0° | 180.0° |
| H041 | C04 | C05 | H051 | 150.1° | 180.0° |
| H041 | C04 | C05 | H052 | 92.4° | 60.0° |
| H042 | C04 | C05 | H051 | 32.1° | 60.0° |
| H042 | C04 | C05 | H052 | 149.6° | 180.0° |
