JHS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.22Å | |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | N04 | sing | 1.35Å | 1.41Å | |
| N04 | C05 | sing | 1.47Å | 1.34Å | |
| C05 | C06 | sing | 1.53Å | 1.45Å | |
| C06 | C07 | sing | 1.53Å | 1.55Å | |
| C06 | C11 | sing | 1.53Å | 1.52Å | |
| C06 | C12 | sing | 1.51Å | 1.56Å | |
| C07 | C08 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.47Å | |
| C10 | O09 | sing | 1.43Å | 1.33Å | |
| C08 | O09 | sing | 1.43Å | 1.34Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | C01 | 119.9° | 120.0° |
| O03 | C02 | N04 | 119.9° | 120.0° |
| C01 | C02 | N04 | 120.2° | 120.0° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | N04 | C05 | 118.1° | 120.0° |
| C02 | N04 | H041 | 120.9° | 120.0° |
| N04 | C05 | C06 | 117.1° | 109.4° |
| C05 | N04 | H041 | 120.9° | 120.1° |
| N04 | C05 | H051 | 107.6° | 109.5° |
| N04 | C05 | H052 | 107.5° | 109.5° |
| C05 | C06 | C07 | 102.6° | 109.5° |
| C05 | C06 | C11 | 105.8° | 109.6° |
| C05 | C06 | C12 | 111.9° | 109.5° |
| C06 | C05 | H051 | 107.5° | 109.5° |
| C06 | C05 | H052 | 107.5° | 109.5° |
| C07 | C06 | C11 | 110.3° | 109.0° |
| C07 | C06 | C12 | 111.9° | 109.5° |
| C06 | C07 | C08 | 116.2° | 109.1° |
| C06 | C07 | H072 | 107.8° | 109.5° |
| C06 | C07 | H071 | 107.8° | 109.6° |
| C11 | C06 | C12 | 113.6° | 109.7° |
| C06 | C11 | C10 | 113.2° | 109.1° |
| C06 | C11 | H111 | 108.5° | 109.5° |
| C06 | C11 | H112 | 108.5° | 109.5° |
| C06 | C12 | C13 | 122.3° | 120.0° |
| C06 | C12 | C17 | 122.0° | 120.1° |
| C07 | C08 | O09 | 109.1° | 109.4° |
| C08 | C07 | H072 | 107.7° | 109.5° |
| C08 | C07 | H071 | 107.8° | 109.5° |
| C07 | C08 | H081 | 109.6° | 109.5° |
| C07 | C08 | H082 | 109.6° | 109.5° |
| C11 | C10 | O09 | 111.2° | 109.4° |
| C11 | C10 | H102 | 109.1° | 109.5° |
| C11 | C10 | H101 | 109.1° | 109.5° |
| C10 | C11 | H111 | 108.5° | 109.5° |
| C10 | C11 | H112 | 108.5° | 109.6° |
| C10 | O09 | C08 | 112.1° | 114.1° |
| O09 | C10 | H102 | 109.0° | 109.5° |
| O09 | C10 | H101 | 109.0° | 109.5° |
| O09 | C08 | H081 | 109.6° | 109.5° |
| O09 | C08 | H082 | 109.6° | 109.5° |
| C13 | C12 | C17 | 115.6° | 120.0° |
| C12 | C13 | C14 | 122.7° | 120.0° |
| C12 | C13 | H131 | 118.7° | 120.0° |
| C12 | C17 | C16 | 122.7° | 120.0° |
| C12 | C17 | H171 | 118.7° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C14 | C13 | H131 | 118.7° | 120.0° |
| C13 | C14 | H141 | 119.6° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C16 | C17 | H171 | 118.7° | 120.0° |
| C17 | C16 | H161 | 120.0° | 120.0° |
| C14 | C15 | C16 | 118.3° | 120.0° |
| C14 | C15 | H151 | 120.9° | 120.0° |
| C15 | C14 | H141 | 119.6° | 120.1° |
| C16 | C15 | H151 | 120.9° | 120.0° |
| C15 | C16 | H161 | 120.0° | 120.0° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.6° |
| H081 | C08 | H082 | 109.4° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | C01 | N04 | 179.6° | 180.0° |
| O03 | C02 | N04 | C05 | 0.1° | 0.0° |
| O03 | C02 | C01 | H012 | 0.0° | 90.0° |
| O03 | C02 | C01 | H013 | 120.0° | 29.9° |
| O03 | C02 | C01 | H011 | 120.0° | 149.9° |
| O03 | C02 | N04 | H041 | 179.9° | 180.0° |
| C01 | C02 | N04 | C05 | 179.7° | 180.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | N04 | H041 | 0.3° | 0.0° |
| C02 | N04 | C05 | H041 | 180.0° | 180.0° |
| C02 | N04 | C05 | C06 | 162.9° | 175.2° |
| N04 | C02 | C01 | H012 | 179.6° | 90.0° |
| N04 | C02 | C01 | H013 | 59.6° | 150.0° |
| N04 | C02 | C01 | H011 | 60.4° | 30.0° |
| C02 | N04 | C05 | H051 | 76.0° | 64.9° |
| C02 | N04 | C05 | H052 | 41.8° | 55.1° |
| N04 | C05 | C06 | H051 | 121.1° | 119.9° |
| N04 | C05 | C06 | H052 | 121.1° | 120.0° |
| N04 | C05 | C06 | C07 | 166.6° | 177.9° |
| N04 | C05 | C06 | C11 | 77.7° | 62.5° |
| N04 | C05 | C06 | C12 | 46.6° | 57.9° |
| N04 | C05 | H051 | H052 | 116.5° | 120.0° |
| C05 | C06 | C07 | C11 | 112.4° | 119.9° |
| C05 | C06 | C07 | C12 | 120.1° | 120.1° |
| C05 | C06 | C11 | C12 | 123.2° | 120.2° |
| C05 | C06 | C07 | C08 | 148.0° | 62.9° |
| C05 | C06 | C11 | C10 | 131.7° | 62.8° |
| C05 | C06 | C12 | C13 | 89.5° | 121.9° |
| C05 | C06 | C12 | C17 | 87.6° | 58.1° |
| C06 | C05 | N04 | H041 | 17.1° | 4.8° |
| C06 | C05 | H051 | H052 | 116.5° | 120.1° |
| C05 | C06 | C07 | H072 | 27.1° | 57.0° |
| C05 | C06 | C07 | H071 | 91.0° | 177.2° |
| C05 | C06 | C11 | H111 | 107.7° | 57.0° |
| C05 | C06 | C11 | H112 | 11.2° | 177.2° |
| C07 | C06 | C11 | C12 | 126.5° | 119.9° |
| C06 | C07 | C08 | H072 | 121.0° | 119.9° |
| C06 | C07 | C08 | H071 | 121.0° | 119.9° |
| C07 | C06 | C11 | C10 | 21.5° | 57.0° |
| C06 | C07 | C08 | O09 | 1.8° | 57.6° |
| C07 | C06 | C12 | C13 | 25.0° | 118.0° |
| C07 | C06 | C12 | C17 | 157.9° | 62.0° |
| C07 | C06 | C05 | H051 | 72.3° | 62.1° |
| C07 | C06 | C05 | H052 | 45.5° | 57.9° |
| C06 | C07 | H072 | H071 | 117.0° | 120.2° |
| C06 | C07 | C08 | H081 | 118.1° | 62.4° |
| C06 | C07 | C08 | H082 | 121.8° | 177.6° |
| C07 | C06 | C11 | H111 | 142.1° | 176.9° |
| C07 | C06 | C11 | H112 | 99.1° | 62.9° |
| C11 | C06 | C07 | C08 | 35.6° | 57.0° |
| C06 | C11 | C10 | H111 | 120.6° | 119.8° |
| C06 | C11 | C10 | H112 | 120.6° | 119.9° |
| C06 | C11 | C10 | O09 | 29.4° | 57.7° |
| C11 | C06 | C12 | C13 | 150.7° | 1.6° |
| C11 | C06 | C12 | C17 | 32.2° | 178.4° |
| C06 | C11 | C10 | H102 | 149.7° | 62.3° |
| C06 | C11 | C10 | H101 | 90.8° | 177.6° |
| C11 | C06 | C05 | H051 | 43.4° | 57.5° |
| C11 | C06 | C05 | H052 | 161.2° | 177.5° |
| C11 | C06 | C07 | H072 | 85.3° | 176.9° |
| C11 | C06 | C07 | H071 | 156.6° | 62.9° |
| C06 | C11 | H111 | H112 | 118.3° | 120.1° |
| C12 | C06 | C07 | C08 | 91.9° | 177.0° |
| C12 | C06 | C11 | C10 | 105.1° | 176.9° |
| C06 | C12 | C13 | C17 | 177.3° | 180.0° |
| C06 | C12 | C13 | C14 | 177.9° | 180.0° |
| C06 | C12 | C17 | C16 | 177.5° | 179.4° |
| C06 | C12 | C13 | H131 | 2.1° | 0.3° |
| C06 | C12 | C17 | H171 | 2.5° | 0.3° |
| C12 | C06 | C05 | H051 | 167.7° | 177.8° |
| C12 | C06 | C05 | H052 | 74.5° | 62.2° |
| C12 | C06 | C07 | H072 | 147.2° | 63.1° |
| C12 | C06 | C07 | H071 | 29.1° | 57.1° |
| C12 | C06 | C11 | H111 | 15.5° | 63.2° |
| C12 | C06 | C11 | H112 | 134.4° | 57.0° |
| C07 | C08 | O09 | C10 | 59.5° | 61.2° |
| C07 | C08 | O09 | H081 | 120.0° | 120.0° |
| C07 | C08 | O09 | H082 | 119.9° | 120.1° |
| C08 | C07 | H072 | H071 | 116.9° | 120.1° |
| C07 | C08 | H081 | H082 | 120.2° | 120.1° |
| C11 | C10 | O09 | H102 | 120.3° | 120.0° |
| C11 | C10 | O09 | H101 | 120.3° | 119.9° |
| C11 | C10 | O09 | C08 | 77.3° | 61.2° |
| C11 | C10 | H102 | H101 | 119.2° | 120.0° |
| C10 | C11 | H111 | H112 | 118.3° | 120.2° |
| O09 | C10 | H102 | H101 | 119.2° | 120.0° |
| C10 | O09 | C08 | H081 | 60.4° | 58.8° |
| C10 | O09 | C08 | H082 | 179.5° | 178.8° |
| O09 | C10 | C11 | H111 | 91.1° | 177.5° |
| O09 | C10 | C11 | H112 | 150.0° | 62.2° |
| C08 | O09 | C10 | H102 | 162.4° | 58.8° |
| C08 | O09 | C10 | H101 | 42.9° | 178.9° |
| O09 | C08 | C07 | H072 | 122.8° | 177.5° |
| O09 | C08 | C07 | H071 | 119.2° | 62.3° |
| O09 | C08 | H081 | H082 | 120.2° | 120.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C13 | C12 | C17 | C16 | 0.2° | 0.5° |
| C12 | C13 | C14 | C15 | 1.2° | 0.3° |
| C13 | C12 | C17 | H171 | 179.8° | 179.7° |
| C12 | C13 | C14 | H141 | 178.8° | 179.6° |
| C17 | C12 | C13 | C14 | 0.6° | NaN° |
| C12 | C17 | C16 | H171 | 180.0° | 179.2° |
| C12 | C17 | C16 | C15 | 0.4° | 0.8° |
| C17 | C12 | C13 | H131 | 179.4° | 179.7° |
| C12 | C17 | C16 | H161 | 179.6° | 179.2° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.3° | 0.0° |
| C13 | C14 | C15 | H151 | 178.7° | 179.9° |
| C17 | C16 | C15 | C14 | 1.0° | 0.6° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | H151 | 179.1° | 179.3° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C15 | C14 | C13 | H131 | 178.8° | 180.0° |
| C14 | C15 | C16 | H161 | 179.1° | 179.4° |
| C15 | C16 | C17 | H171 | 179.6° | 180.0° |
| C16 | C15 | C14 | H141 | 178.7° | 179.9° |
| H102 | C10 | C11 | H111 | 29.1° | 57.5° |
| H102 | C10 | C11 | H112 | 89.7° | 177.7° |
| H101 | C10 | C11 | H111 | 148.6° | 62.5° |
| H101 | C10 | C11 | H112 | 29.7° | 57.7° |
| H131 | C13 | C14 | H141 | 1.2° | 0.1° |
| H151 | C15 | C14 | H141 | 1.3° | 0.0° |
| H151 | C15 | C16 | H161 | 0.9° | 0.6° |
| H171 | C17 | C16 | H161 | 0.4° | 0.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H041 | N04 | C05 | H051 | 104.0° | 115.1° |
| H041 | N04 | C05 | H052 | 138.2° | 124.9° |
| H072 | C07 | C08 | H081 | 2.8° | 57.5° |
| H072 | C07 | C08 | H082 | 117.2° | 62.5° |
| H071 | C07 | C08 | H081 | 120.9° | 177.7° |
| H071 | C07 | C08 | H082 | 0.8° | 57.7° |
