JGP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.55Å | 1.37Å | |
| C14 | C13 | sing | 1.47Å | 1.45Å | |
| C15 | N09 | sing | 1.45Å | 1.42Å | |
| C11 | C10 | sing | 1.54Å | 1.37Å | |
| C11 | C12 | sing | 1.51Å | 1.44Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | N09 | sing | 1.48Å | 1.52Å | |
| N09 | C07 | sing | 1.35Å | 1.40Å | |
| O16 | C04 | sing | 1.37Å | 1.30Å | |
| O16 | C17 | sing | 1.44Å | 1.37Å | |
| C05 | C04 | doub | 1.38Å | 1.35Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.48Å | 1.47Å | |
| C07 | O08 | doub | 1.22Å | 1.16Å | |
| C04 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | C01 | doub | 1.40Å | 1.33Å | Aromatic |
| C17 | O18 | sing | 1.44Å | 1.31Å | |
| C03 | O18 | sing | 1.36Å | 1.29Å | |
| C03 | C02 | doub | 1.39Å | 1.33Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 116.1° | 110.3° |
| C14 | C15 | N09 | 116.1° | 109.7° |
| C14 | C15 | H152 | 107.8° | 109.4° |
| C14 | C15 | H151 | 107.8° | 109.4° |
| C15 | C14 | H142 | 107.8° | 109.3° |
| C15 | C14 | H141 | 107.8° | 109.3° |
| C14 | C13 | C12 | 116.6° | 114.3° |
| C14 | C13 | H132 | 107.7° | 108.6° |
| C14 | C13 | H131 | 107.7° | 108.4° |
| C13 | C14 | H142 | 107.8° | 109.3° |
| C13 | C14 | H141 | 107.8° | 109.3° |
| C15 | N09 | C10 | 115.8° | 122.7° |
| C15 | N09 | C07 | 122.3° | 118.6° |
| N09 | C15 | H152 | 107.8° | 109.5° |
| N09 | C15 | H151 | 107.8° | 109.4° |
| C10 | C11 | C12 | 114.9° | 110.1° |
| C11 | C10 | N09 | 121.3° | 112.2° |
| C11 | C10 | H101 | 106.4° | 108.9° |
| C11 | C10 | H102 | 106.4° | 108.9° |
| C10 | C11 | H111 | 108.1° | 109.4° |
| C10 | C11 | H112 | 108.1° | 109.4° |
| C11 | C12 | C13 | 111.6° | 109.4° |
| C12 | C11 | H111 | 108.1° | 109.4° |
| C12 | C11 | H112 | 108.1° | 109.4° |
| C11 | C12 | H121 | 108.9° | 109.5° |
| C11 | C12 | H122 | 108.9° | 109.5° |
| C12 | C13 | H132 | 107.7° | 108.5° |
| C12 | C13 | H131 | 107.7° | 108.5° |
| C13 | C12 | H121 | 108.9° | 109.5° |
| C13 | C12 | H122 | 108.9° | 109.5° |
| C10 | N09 | C07 | 121.5° | 118.7° |
| N09 | C10 | H101 | 106.5° | 108.9° |
| N09 | C10 | H102 | 106.5° | 108.9° |
| N09 | C07 | C06 | 127.3° | 120.0° |
| N09 | C07 | O08 | 115.2° | 120.0° |
| C04 | O16 | C17 | 105.6° | 105.5° |
| O16 | C04 | C05 | 133.1° | 131.5° |
| O16 | C04 | C03 | 106.6° | 108.5° |
| O16 | C17 | O18 | 109.8° | 103.8° |
| O16 | C17 | H171 | 109.4° | 110.6° |
| O16 | C17 | H172 | 109.4° | 110.7° |
| C04 | C05 | C06 | 119.6° | 119.9° |
| C05 | C04 | C03 | 120.2° | 120.0° |
| C04 | C05 | H051 | 120.2° | 120.0° |
| C05 | C06 | C07 | 120.1° | 120.1° |
| C05 | C06 | C01 | 117.5° | 119.8° |
| C06 | C05 | H051 | 120.2° | 120.1° |
| C06 | C07 | O08 | 117.5° | 120.0° |
| C07 | C06 | C01 | 122.4° | 120.1° |
| C04 | C03 | O18 | 110.1° | 108.6° |
| C04 | C03 | C02 | 121.0° | 120.1° |
| C06 | C01 | C02 | 124.1° | 120.0° |
| C06 | C01 | H011 | 118.0° | 120.0° |
| C17 | O18 | C03 | 105.6° | 105.5° |
| O18 | C17 | H171 | 109.4° | 110.5° |
| O18 | C17 | H172 | 109.4° | 110.5° |
| O18 | C03 | C02 | 128.8° | 131.3° |
| C03 | C02 | C01 | 117.6° | 120.2° |
| C03 | C02 | H021 | 121.2° | 119.9° |
| C02 | C01 | H011 | 117.9° | 120.0° |
| C01 | C02 | H021 | 121.2° | 119.9° |
| H101 | C10 | H102 | 109.4° | 108.9° |
| H132 | C13 | H131 | 109.5° | 108.4° |
| H152 | C15 | H151 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 110.5° |
| H111 | C11 | H112 | 109.5° | 109.3° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H142 | 120.9° | 120.2° |
| C15 | C14 | C13 | H141 | 120.9° | 120.3° |
| C14 | C15 | N09 | H152 | 121.0° | 120.1° |
| C14 | C15 | N09 | H151 | 121.0° | 120.1° |
| C15 | C14 | C13 | C12 | 76.7° | 62.8° |
| C14 | C15 | N09 | C10 | 44.4° | 90.7° |
| C14 | C15 | N09 | C07 | 142.7° | 89.2° |
| C15 | C14 | C13 | H132 | 162.2° | 58.5° |
| C15 | C14 | C13 | H131 | 44.3° | 176.1° |
| C14 | C15 | H152 | H151 | 117.0° | 119.9° |
| C15 | C14 | H142 | H141 | 117.0° | 119.6° |
| C13 | C14 | C15 | N09 | 37.2° | 71.3° |
| C14 | C13 | C12 | C11 | 3.6° | 85.0° |
| C14 | C13 | C12 | H132 | 121.0° | 121.3° |
| C14 | C13 | C12 | H131 | 121.0° | 121.1° |
| C14 | C13 | H132 | H131 | 116.8° | 117.5° |
| C13 | C14 | C15 | H152 | 83.7° | 168.6° |
| C13 | C14 | C15 | H151 | 158.2° | 48.8° |
| C14 | C13 | C12 | H121 | 123.9° | 34.9° |
| C14 | C13 | C12 | H122 | 116.7° | 155.0° |
| C13 | C14 | H142 | H141 | 117.0° | 119.6° |
| C15 | N09 | C10 | C11 | 45.3° | 42.1° |
| C15 | N09 | C10 | C07 | 173.0° | 179.9° |
| C15 | N09 | C07 | C06 | 4.1° | 174.3° |
| C15 | N09 | C07 | O08 | 177.5° | 5.7° |
| C15 | N09 | C10 | H101 | 76.4° | 78.6° |
| C15 | N09 | C10 | H102 | 166.9° | 162.7° |
| N09 | C15 | H152 | H151 | 117.0° | 119.9° |
| N09 | C15 | C14 | H142 | 83.7° | 168.5° |
| N09 | C15 | C14 | H141 | 158.2° | 49.0° |
| C10 | C11 | C12 | H111 | 120.8° | 120.2° |
| C10 | C11 | C12 | H112 | 120.8° | 120.2° |
| C10 | C11 | C12 | C13 | 67.8° | 91.9° |
| C11 | C10 | N09 | H101 | 121.6° | 120.7° |
| C11 | C10 | N09 | H102 | 121.7° | 120.6° |
| C11 | C10 | N09 | C07 | 141.7° | 137.9° |
| C11 | C10 | H101 | H102 | 114.6° | 118.6° |
| C10 | C11 | H111 | H112 | 117.5° | 119.7° |
| C10 | C11 | C12 | H121 | 52.5° | 28.1° |
| C10 | C11 | C12 | H122 | 171.9° | 148.1° |
| C11 | C12 | C13 | H121 | 120.3° | 120.0° |
| C11 | C12 | C13 | H122 | 120.3° | 120.0° |
| C12 | C11 | C10 | N09 | 39.9° | 40.6° |
| C12 | C11 | C10 | H101 | 161.5° | 161.2° |
| C12 | C11 | C10 | H102 | 81.8° | 80.1° |
| C11 | C12 | C13 | H132 | 124.7° | 36.3° |
| C11 | C12 | C13 | H131 | 117.4° | 153.9° |
| C12 | C11 | H111 | H112 | 117.5° | 119.7° |
| C11 | C12 | H121 | H122 | 119.0° | 120.0° |
| C12 | C13 | H132 | H131 | 116.8° | 117.7° |
| C13 | C12 | C11 | H111 | 171.4° | 28.3° |
| C13 | C12 | C11 | H112 | 53.0° | 147.9° |
| C13 | C12 | H121 | H122 | 119.0° | 120.1° |
| C12 | C13 | C14 | H142 | 44.2° | 177.0° |
| C12 | C13 | C14 | H141 | 162.3° | 57.5° |
| C10 | N09 | C07 | C06 | 176.7° | 5.8° |
| C10 | N09 | C07 | O08 | 5.0° | 174.2° |
| N09 | C10 | H101 | H102 | 114.7° | 118.7° |
| C10 | N09 | C15 | H152 | 165.3° | 149.2° |
| C10 | N09 | C15 | H151 | 76.6° | 29.4° |
| N09 | C10 | C11 | H111 | 160.7° | 79.6° |
| N09 | C10 | C11 | H112 | 80.9° | 160.7° |
| N09 | C07 | C06 | C05 | 66.0° | 140.4° |
| N09 | C07 | C06 | O08 | 178.3° | 180.0° |
| N09 | C07 | C06 | C01 | 115.4° | 39.6° |
| C07 | N09 | C10 | H101 | 96.7° | 101.5° |
| C07 | N09 | C10 | H102 | 20.0° | 17.2° |
| C07 | N09 | C15 | H152 | 21.7° | 30.9° |
| C07 | N09 | C15 | H151 | 96.4° | 150.7° |
| O16 | C04 | C05 | C03 | 178.2° | 179.9° |
| O16 | C04 | C05 | C06 | 178.2° | 180.0° |
| C04 | O16 | C17 | O18 | 15.4° | 27.2° |
| O16 | C04 | C03 | O18 | 2.3° | 0.0° |
| O16 | C04 | C03 | C02 | 179.8° | 180.0° |
| C04 | O16 | C17 | H171 | 135.4° | 91.4° |
| C04 | O16 | C17 | H172 | 104.7° | 145.8° |
| O16 | C04 | C05 | H051 | 1.9° | 0.1° |
| C17 | O16 | C04 | C05 | 171.3° | 162.7° |
| C17 | O16 | C04 | C03 | 10.3° | 17.3° |
| O16 | C17 | O18 | H171 | 120.1° | 118.6° |
| O16 | C17 | O18 | H172 | 120.0° | 118.7° |
| O16 | C17 | O18 | C03 | 13.8° | 27.2° |
| O16 | C17 | H171 | H172 | 119.9° | 123.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 179.5° | 180.0° |
| C04 | C05 | C06 | C01 | 0.8° | 0.0° |
| C05 | C04 | C03 | O18 | 179.1° | 180.0° |
| C05 | C04 | C03 | C02 | 1.2° | 0.0° |
| C05 | C06 | C07 | C01 | 178.7° | 180.0° |
| C05 | C06 | C07 | O08 | 115.7° | 39.6° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C05 | C06 | C01 | C02 | 0.4° | 0.1° |
| C05 | C06 | C01 | H011 | 179.6° | 180.0° |
| C07 | C06 | C01 | C02 | 179.1° | 180.0° |
| C07 | C06 | C01 | H011 | 0.9° | 0.1° |
| C07 | C06 | C05 | H051 | 0.5° | 0.0° |
| O08 | C07 | C06 | C01 | 63.0° | 140.4° |
| C04 | C03 | O18 | C17 | 7.2° | 17.4° |
| C04 | C03 | O18 | C02 | 177.8° | 179.9° |
| C04 | C03 | C02 | C01 | 1.5° | 0.0° |
| C04 | C03 | C02 | H021 | 178.5° | 180.0° |
| C03 | C04 | C05 | H051 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.7° | 0.0° |
| C06 | C01 | C02 | H011 | 180.0° | 179.9° |
| C06 | C01 | C02 | H021 | 179.3° | 180.0° |
| C01 | C06 | C05 | H051 | 179.2° | 179.9° |
| C17 | O18 | C03 | C02 | 170.6° | 162.7° |
| O18 | C17 | H171 | H172 | 119.8° | 122.7° |
| O18 | C03 | C02 | C01 | 179.0° | 179.9° |
| C03 | O18 | C17 | H171 | 133.9° | 91.3° |
| C03 | O18 | C17 | H172 | 106.2° | 146.0° |
| O18 | C03 | C02 | H021 | 1.0° | 0.1° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 179.3° | 180.0° |
| H101 | C10 | C11 | H111 | 77.7° | 41.1° |
| H101 | C10 | C11 | H112 | 40.7° | 78.6° |
| H102 | C10 | C11 | H111 | 39.0° | 159.7° |
| H102 | C10 | C11 | H112 | 157.4° | 40.1° |
| H132 | C13 | C12 | H121 | 115.0° | 156.3° |
| H132 | C13 | C12 | H122 | 4.4° | 83.7° |
| H132 | C13 | C14 | H142 | 76.8° | 61.7° |
| H132 | C13 | C14 | H141 | 41.3° | 178.7° |
| H131 | C13 | C12 | H121 | 2.9° | 86.1° |
| H131 | C13 | C12 | H122 | 122.3° | 33.9° |
| H131 | C13 | C14 | H142 | 165.2° | 55.8° |
| H131 | C13 | C14 | H141 | 76.7° | 63.7° |
| H152 | C15 | C14 | H142 | 155.3° | 48.4° |
| H152 | C15 | C14 | H141 | 37.2° | 71.1° |
| H151 | C15 | C14 | H142 | 37.2° | 71.5° |
| H151 | C15 | C14 | H141 | 80.9° | 169.0° |
| H011 | C01 | C02 | H021 | 0.7° | 0.0° |
| H111 | C11 | C12 | H121 | 68.3° | 148.3° |
| H111 | C11 | C12 | H122 | 51.1° | 91.7° |
| H112 | C11 | C12 | H121 | 173.3° | 92.1° |
| H112 | C11 | C12 | H122 | 67.3° | 27.9° |
