JHD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O09 | sing | 1.43Å | 1.32Å | |
| O09 | C08 | sing | 1.36Å | 1.39Å | |
| O02 | C01 | sing | 1.43Å | 1.21Å | |
| O02 | C03 | sing | 1.36Å | 1.23Å | |
| C08 | C03 | doub | 1.39Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.29Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.26Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.27Å | Aromatic |
| C06 | C11 | sing | 1.51Å | 1.36Å | |
| N12 | C11 | sing | 1.47Å | 1.31Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N12 | H121 | sing | 1.01Å | 1.00Å | |
| N12 | H122 | sing | 1.01Å | 1.00Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O09 | C08 | 120.0° | 117.0° |
| O09 | C10 | H103 | 109.5° | 109.4° |
| O09 | C10 | H101 | 109.5° | 109.5° |
| O09 | C10 | H102 | 109.5° | 109.4° |
| O09 | C08 | C03 | 119.4° | 120.1° |
| O09 | C08 | C07 | 121.6° | 120.1° |
| C01 | O02 | C03 | 121.9° | 117.0° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C03 | C08 | 117.6° | 120.0° |
| O02 | C03 | C04 | 123.4° | 120.1° |
| C03 | C08 | C07 | 119.0° | 119.8° |
| C08 | C03 | C04 | 119.0° | 119.9° |
| C08 | C07 | C06 | 116.4° | 120.0° |
| C08 | C07 | H071 | 121.8° | 120.0° |
| C03 | C04 | C05 | 122.4° | 120.0° |
| C03 | C04 | H041 | 118.8° | 120.0° |
| C07 | C06 | C05 | 119.1° | 120.1° |
| C07 | C06 | C11 | 128.7° | 119.9° |
| C06 | C07 | H071 | 121.8° | 120.0° |
| C04 | C05 | C06 | 124.1° | 120.2° |
| C05 | C04 | H041 | 118.8° | 120.0° |
| C04 | C05 | H051 | 118.0° | 119.9° |
| C05 | C06 | C11 | 112.2° | 120.0° |
| C06 | C05 | H051 | 117.9° | 119.9° |
| C06 | C11 | N12 | 121.8° | 109.5° |
| C06 | C11 | H111 | 106.3° | 109.5° |
| C06 | C11 | H112 | 106.3° | 109.5° |
| C11 | N12 | H121 | 109.5° | 111.0° |
| C11 | N12 | H122 | 109.5° | 111.0° |
| N12 | C11 | H111 | 106.3° | 109.5° |
| N12 | C11 | H112 | 106.3° | 109.5° |
| H103 | C10 | H101 | 109.4° | 109.5° |
| H103 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H121 | N12 | H122 | 109.5° | 111.0° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O09 | C08 | C03 | 49.8° | 180.0° |
| C10 | O09 | C08 | C07 | 130.0° | 0.2° |
| O09 | C10 | H103 | H101 | 120.0° | 120.0° |
| O09 | C10 | H103 | H102 | 120.0° | 119.9° |
| O09 | C10 | H101 | H102 | 120.0° | 120.0° |
| O09 | C08 | C03 | O02 | 1.0° | 0.1° |
| O09 | C08 | C03 | C07 | 179.8° | 179.8° |
| O09 | C08 | C03 | C04 | 178.5° | 179.7° |
| O09 | C08 | C07 | C06 | 178.6° | 179.7° |
| C08 | O09 | C10 | H103 | 180.0° | 60.0° |
| C08 | O09 | C10 | H101 | 60.0° | 60.0° |
| C08 | O09 | C10 | H102 | 60.0° | 180.0° |
| O09 | C08 | C07 | H071 | 1.4° | 0.1° |
| C01 | O02 | C03 | C08 | 156.5° | 179.8° |
| C01 | O02 | C03 | C04 | 26.1° | 0.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| O02 | C03 | C08 | C04 | 177.5° | 179.7° |
| O02 | C03 | C08 | C07 | 179.2° | 179.8° |
| O02 | C03 | C04 | C05 | 179.3° | 180.0° |
| C03 | O02 | C01 | H011 | 180.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.0° |
| C03 | O02 | C01 | H013 | 60.0° | 180.0° |
| O02 | C03 | C04 | H041 | 0.7° | 0.1° |
| C03 | C08 | C07 | C06 | 1.6° | 0.5° |
| C08 | C03 | C04 | C05 | 2.0° | 0.3° |
| C08 | C03 | C04 | H041 | 178.0° | 179.8° |
| C03 | C08 | C07 | H071 | 178.4° | 179.7° |
| C07 | C08 | C03 | C04 | 1.7° | 0.5° |
| C08 | C07 | C06 | H071 | 180.0° | 179.8° |
| C08 | C07 | C06 | C05 | 1.8° | 0.2° |
| C08 | C07 | C06 | C11 | 179.0° | 179.8° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 2.3° | 0.0° |
| C03 | C04 | C05 | H051 | 177.7° | 180.0° |
| C07 | C06 | C05 | C04 | 2.2° | 0.0° |
| C07 | C06 | C05 | C11 | 179.4° | 180.0° |
| C07 | C06 | C11 | N12 | 1.7° | 90.0° |
| C07 | C06 | C05 | H051 | 177.8° | 180.0° |
| C07 | C06 | C11 | H111 | 120.0° | 150.0° |
| C07 | C06 | C11 | H112 | 123.4° | 30.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C11 | 178.5° | 180.0° |
| C05 | C06 | C11 | N12 | 177.6° | 90.0° |
| C06 | C05 | C04 | H041 | 177.7° | 179.9° |
| C05 | C06 | C07 | H071 | 178.2° | 180.0° |
| C05 | C06 | C11 | H111 | 60.7° | 30.0° |
| C05 | C06 | C11 | H112 | 55.9° | 150.0° |
| C06 | C11 | N12 | H111 | 121.7° | 120.0° |
| C06 | C11 | N12 | H112 | 121.7° | 120.1° |
| C06 | C11 | N12 | H121 | 180.0° | 56.1° |
| C06 | C11 | N12 | H122 | 60.0° | 180.0° |
| C11 | C06 | C05 | H051 | 1.6° | 0.0° |
| C11 | C06 | C07 | H071 | 1.0° | 0.0° |
| C06 | C11 | H111 | H112 | 114.4° | 120.0° |
| C11 | N12 | H121 | H122 | 120.0° | 124.0° |
| N12 | C11 | H111 | H112 | 114.4° | 120.0° |
| H103 | C10 | H101 | H102 | 120.0° | 120.1° |
| H121 | N12 | C11 | H111 | 58.3° | 176.1° |
| H121 | N12 | C11 | H112 | 58.3° | 64.0° |
| H122 | N12 | C11 | H111 | 178.3° | 60.0° |
| H122 | N12 | C11 | H112 | 61.7° | 59.9° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 2.3° | 0.1° |
