PXV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C11 | O12 | sing | 1.43Å | 1.40Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C04 | N03 | sing | 1.46Å | 1.44Å | |
| C06 | C07 | sing | 1.53Å | 1.52Å | |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| N03 | C02 | sing | 1.35Å | 1.45Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C02 | C13 | sing | 1.48Å | 1.53Å | |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.40Å | |
| C16 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| O17 | C18 | sing | 1.43Å | 1.40Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| O12 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 111.4° | 109.5° |
| C10 | C11 | O12 | 105.4° | 109.5° |
| C11 | C10 | H102 | 109.0° | 109.5° |
| C11 | C10 | H101 | 109.0° | 109.5° |
| C10 | C11 | H112 | 110.5° | 109.4° |
| C10 | C11 | H111 | 110.5° | 109.5° |
| C10 | C09 | C08 | 113.6° | 109.5° |
| C09 | C10 | H102 | 109.0° | 109.5° |
| C09 | C10 | H101 | 109.0° | 109.4° |
| C10 | C09 | H092 | 108.4° | 109.4° |
| C10 | C09 | H091 | 108.4° | 109.5° |
| O12 | C11 | H112 | 110.5° | 109.4° |
| O12 | C11 | H111 | 110.5° | 109.5° |
| C11 | O12 | H1 | 109.5° | 114.0° |
| C09 | C08 | C07 | 111.2° | 109.5° |
| C09 | C08 | H082 | 109.0° | 109.5° |
| C09 | C08 | H081 | 109.1° | 109.4° |
| C08 | C09 | H092 | 108.4° | 109.5° |
| C08 | C09 | H091 | 108.4° | 109.5° |
| C08 | C07 | C06 | 112.3° | 109.4° |
| C08 | C07 | H072 | 108.8° | 109.5° |
| C08 | C07 | H071 | 108.8° | 109.5° |
| C07 | C08 | H082 | 109.1° | 109.5° |
| C07 | C08 | H081 | 109.0° | 109.5° |
| C05 | C04 | N03 | 108.2° | 109.5° |
| C04 | C05 | C06 | 111.3° | 109.5° |
| C05 | C04 | H042 | 109.8° | 109.4° |
| C05 | C04 | H041 | 109.8° | 109.5° |
| C04 | C05 | H051 | 109.0° | 109.5° |
| C04 | C05 | H052 | 109.0° | 109.5° |
| C04 | N03 | C02 | 118.5° | 120.0° |
| N03 | C04 | H042 | 109.8° | 109.5° |
| N03 | C04 | H041 | 109.8° | 109.5° |
| C04 | N03 | H031 | 120.8° | 120.0° |
| C07 | C06 | C05 | 110.0° | 109.5° |
| C07 | C06 | H062 | 109.3° | 109.5° |
| C07 | C06 | H061 | 109.3° | 109.5° |
| C06 | C07 | H072 | 108.8° | 109.5° |
| C06 | C07 | H071 | 108.7° | 109.4° |
| C06 | C05 | H051 | 109.0° | 109.4° |
| C06 | C05 | H052 | 109.0° | 109.5° |
| C05 | C06 | H062 | 109.4° | 109.4° |
| C05 | C06 | H061 | 109.4° | 109.5° |
| N03 | C02 | O01 | 119.0° | 120.0° |
| N03 | C02 | C13 | 120.7° | 120.0° |
| C02 | N03 | H031 | 120.8° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.1° |
| C14 | C15 | H151 | 120.2° | 120.0° |
| C15 | C14 | H141 | 119.9° | 120.0° |
| C14 | C13 | C02 | 120.5° | 120.1° |
| C14 | C13 | C20 | 120.1° | 119.8° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| O01 | C02 | C13 | 120.3° | 120.1° |
| C02 | C13 | C20 | 119.4° | 120.0° |
| C15 | C16 | O17 | 120.5° | 119.9° |
| C15 | C16 | C19 | 120.3° | 120.2° |
| C16 | C15 | H151 | 120.2° | 119.9° |
| C13 | C20 | C19 | 120.0° | 119.9° |
| C13 | C20 | H201 | 120.0° | 120.1° |
| O17 | C16 | C19 | 119.1° | 119.9° |
| C16 | O17 | C18 | 112.1° | 117.0° |
| C16 | C19 | C20 | 119.9° | 120.1° |
| C16 | C19 | H191 | 120.0° | 120.0° |
| C19 | C20 | H201 | 120.0° | 120.1° |
| C20 | C19 | H191 | 120.1° | 119.9° |
| O17 | C18 | H183 | 109.5° | 109.5° |
| O17 | C18 | H181 | 109.5° | 109.5° |
| O17 | C18 | H182 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.4° | 109.5° |
| H062 | C06 | H061 | 109.4° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.4° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H183 | C18 | H181 | 109.5° | 109.4° |
| H183 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H102 | 120.3° | 120.0° |
| C11 | C10 | C09 | H101 | 120.3° | 120.0° |
| C10 | C11 | O12 | H112 | 119.4° | 120.0° |
| C10 | C11 | O12 | H111 | 119.4° | 120.0° |
| C11 | C10 | C09 | C08 | 146.8° | 180.0° |
| C11 | C10 | H102 | H101 | 119.1° | 120.0° |
| C11 | C10 | C09 | H092 | 26.2° | 60.0° |
| C11 | C10 | C09 | H091 | 92.6° | 60.0° |
| C10 | C11 | H112 | H111 | 121.9° | 120.0° |
| C10 | C11 | O12 | H1 | 180.0° | 180.0° |
| C09 | C10 | C11 | O12 | 87.0° | 180.0° |
| C10 | C09 | C08 | H092 | 120.6° | 120.0° |
| C10 | C09 | C08 | H091 | 120.6° | 120.0° |
| C10 | C09 | C08 | C07 | 176.7° | 180.0° |
| C09 | C10 | H102 | H101 | 119.1° | 120.0° |
| C10 | C09 | C08 | H082 | 63.1° | 59.9° |
| C10 | C09 | C08 | H081 | 56.4° | 60.0° |
| C10 | C09 | H092 | H091 | 118.1° | 120.0° |
| C09 | C10 | C11 | H112 | 153.6° | 60.0° |
| C09 | C10 | C11 | H111 | 32.3° | 60.0° |
| O12 | C11 | C10 | H102 | 152.7° | 60.0° |
| O12 | C11 | C10 | H101 | 33.2° | 60.0° |
| O12 | C11 | H112 | H111 | 121.8° | 120.0° |
| C09 | C08 | C07 | H082 | 120.3° | 120.0° |
| C09 | C08 | C07 | H081 | 120.3° | 120.0° |
| C09 | C08 | C07 | C06 | 145.1° | 180.0° |
| C08 | C09 | C10 | H102 | 92.9° | 60.0° |
| C08 | C09 | C10 | H101 | 26.6° | 60.0° |
| C09 | C08 | C07 | H072 | 94.4° | 60.0° |
| C09 | C08 | C07 | H071 | 24.8° | 60.1° |
| C09 | C08 | H082 | H081 | 119.2° | 120.0° |
| C08 | C09 | H092 | H091 | 118.1° | 120.0° |
| C08 | C07 | C06 | H072 | 120.4° | 120.0° |
| C08 | C07 | C06 | H071 | 120.4° | 120.0° |
| C08 | C07 | C06 | C05 | 113.9° | 180.0° |
| C08 | C07 | C06 | H062 | 6.2° | 60.0° |
| C08 | C07 | C06 | H061 | 126.0° | 60.0° |
| C08 | C07 | H072 | H071 | 118.7° | 120.0° |
| C07 | C08 | H082 | H081 | 119.2° | 120.0° |
| C07 | C08 | C09 | H092 | 56.1° | 60.0° |
| C07 | C08 | C09 | H091 | 62.7° | 60.0° |
| C05 | C04 | N03 | H042 | 119.8° | 120.0° |
| C05 | C04 | N03 | H041 | 119.8° | 120.0° |
| C04 | C05 | C06 | C07 | 171.3° | 180.0° |
| C04 | C05 | C06 | H051 | 120.3° | 120.0° |
| C04 | C05 | C06 | H052 | 120.3° | 120.1° |
| C05 | C04 | N03 | C02 | 125.5° | 180.0° |
| C05 | C04 | H042 | H041 | 120.6° | 120.0° |
| C04 | C05 | H051 | H052 | 119.2° | 120.1° |
| C04 | C05 | C06 | H062 | 51.3° | 60.0° |
| C04 | C05 | C06 | H061 | 68.6° | 60.0° |
| C05 | C04 | N03 | H031 | 54.5° | 0.0° |
| N03 | C04 | C05 | C06 | 39.0° | 180.0° |
| C04 | N03 | C02 | H031 | 180.0° | 180.0° |
| C04 | N03 | C02 | O01 | 0.2° | 0.0° |
| C04 | N03 | C02 | C13 | 179.8° | 180.0° |
| N03 | C04 | H042 | H041 | 120.6° | 120.0° |
| N03 | C04 | C05 | H051 | 159.3° | 60.0° |
| N03 | C04 | C05 | H052 | 81.3° | 60.0° |
| C07 | C06 | C05 | H062 | 120.1° | 120.0° |
| C07 | C06 | C05 | H061 | 120.1° | 120.0° |
| C07 | C06 | C05 | H051 | 51.1° | 60.0° |
| C07 | C06 | C05 | H052 | 68.4° | 59.9° |
| C07 | C06 | H062 | H061 | 119.7° | 120.0° |
| C06 | C07 | H072 | H071 | 118.7° | 120.0° |
| C06 | C07 | C08 | H082 | 24.9° | 60.0° |
| C06 | C07 | C08 | H081 | 94.6° | 60.0° |
| C06 | C05 | C04 | H042 | 158.8° | 60.0° |
| C06 | C05 | C04 | H041 | 80.8° | 60.0° |
| C06 | C05 | H051 | H052 | 119.2° | 120.0° |
| C05 | C06 | H062 | H061 | 119.8° | 120.0° |
| C05 | C06 | C07 | H072 | 125.7° | 60.0° |
| C05 | C06 | C07 | H071 | 6.5° | 60.0° |
| N03 | C02 | C13 | C14 | 96.0° | 0.2° |
| N03 | C02 | O01 | C13 | 179.7° | 180.0° |
| N03 | C02 | C13 | C20 | 84.4° | 180.0° |
| C02 | N03 | C04 | H042 | 5.7° | 60.0° |
| C02 | N03 | C04 | H041 | 114.7° | 60.0° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | C02 | 179.6° | 179.8° |
| C14 | C15 | C16 | H151 | 180.0° | 179.2° |
| C15 | C14 | C13 | C20 | 0.0° | 0.0° |
| C14 | C15 | C16 | O17 | 179.9° | 179.2° |
| C14 | C15 | C16 | C19 | 0.3° | 0.7° |
| C14 | C13 | C02 | O01 | 84.3° | 179.7° |
| C14 | C13 | C02 | C20 | 179.6° | 179.8° |
| C13 | C14 | C15 | C16 | 0.2° | 0.5° |
| C14 | C13 | C20 | C19 | 0.2° | 0.2° |
| C13 | C14 | C15 | H151 | 179.7° | 179.7° |
| C14 | C13 | C20 | H201 | 179.8° | 179.7° |
| O01 | C02 | C13 | C20 | 95.3° | 0.0° |
| O01 | C02 | N03 | H031 | 179.8° | 180.0° |
| C02 | C13 | C20 | C19 | 179.4° | 180.0° |
| C02 | C13 | C20 | H201 | 0.6° | 0.0° |
| C02 | C13 | C14 | H141 | 0.4° | 0.3° |
| C13 | C02 | N03 | H031 | 0.2° | 0.0° |
| C15 | C16 | O17 | C19 | 179.8° | 179.9° |
| C15 | C16 | C19 | C20 | 0.1° | 0.5° |
| C15 | C16 | O17 | C18 | 118.6° | 180.0° |
| C16 | C15 | C14 | H141 | 179.8° | 179.5° |
| C15 | C16 | C19 | H191 | 179.9° | 179.5° |
| C13 | C20 | C19 | C16 | 0.2° | 0.0° |
| C13 | C20 | C19 | H201 | 180.0° | 180.0° |
| C20 | C13 | C14 | H141 | 180.0° | 179.9° |
| C13 | C20 | C19 | H191 | 179.8° | 180.0° |
| O17 | C16 | C19 | C20 | 179.9° | 179.5° |
| O17 | C16 | C15 | H151 | 0.1° | 0.0° |
| C16 | O17 | C18 | H183 | 180.0° | 180.0° |
| C16 | O17 | C18 | H181 | 60.0° | 60.0° |
| C16 | O17 | C18 | H182 | 60.0° | 60.0° |
| O17 | C16 | C19 | H191 | 0.1° | 0.5° |
| C16 | C19 | C20 | H191 | 180.0° | 180.0° |
| C19 | C16 | O17 | C18 | 61.6° | 0.0° |
| C19 | C16 | C15 | H151 | 179.7° | 180.0° |
| C16 | C19 | C20 | H201 | 179.8° | 180.0° |
| O17 | C18 | H183 | H181 | 120.0° | 120.0° |
| O17 | C18 | H183 | H182 | 120.0° | 120.1° |
| O17 | C18 | H181 | H182 | 120.0° | 120.0° |
| H102 | C10 | C09 | H092 | 146.5° | 60.0° |
| H102 | C10 | C09 | H091 | 27.7° | 180.0° |
| H102 | C10 | C11 | H112 | 33.3° | 180.0° |
| H102 | C10 | C11 | H111 | 88.0° | 60.0° |
| H101 | C10 | C09 | H092 | 94.0° | 180.0° |
| H101 | C10 | C09 | H091 | 147.2° | 60.0° |
| H101 | C10 | C11 | H112 | 86.1° | 60.0° |
| H101 | C10 | C11 | H111 | 152.6° | 179.9° |
| H151 | C15 | C14 | H141 | 0.2° | 0.2° |
| H201 | C20 | C19 | H191 | 0.2° | 0.0° |
| H042 | C04 | C05 | H051 | 80.9° | 60.0° |
| H042 | C04 | C05 | H052 | 38.5° | 180.0° |
| H042 | C04 | N03 | H031 | 174.3° | 120.0° |
| H041 | C04 | C05 | H051 | 39.5° | 179.9° |
| H041 | C04 | C05 | H052 | 158.9° | 60.0° |
| H041 | C04 | N03 | H031 | 65.3° | 120.0° |
| H051 | C05 | C06 | H062 | 69.0° | 180.0° |
| H051 | C05 | C06 | H061 | 171.2° | 60.0° |
| H052 | C05 | C06 | H062 | 171.6° | 60.0° |
| H052 | C05 | C06 | H061 | 51.7° | 180.0° |
| H062 | C06 | C07 | H072 | 114.2° | 180.0° |
| H062 | C06 | C07 | H071 | 126.6° | 60.0° |
| H061 | C06 | C07 | H072 | 5.6° | 60.0° |
| H061 | C06 | C07 | H071 | 113.6° | 180.0° |
| H072 | C07 | C08 | H082 | 145.3° | 180.0° |
| H072 | C07 | C08 | H081 | 25.9° | 60.0° |
| H071 | C07 | C08 | H082 | 95.5° | 60.0° |
| H071 | C07 | C08 | H081 | 145.0° | 180.0° |
| H082 | C08 | C09 | H092 | 176.3° | 60.0° |
| H082 | C08 | C09 | H091 | 57.5° | 180.0° |
| H081 | C08 | C09 | H092 | 64.2° | 180.0° |
| H081 | C08 | C09 | H091 | 177.0° | 60.0° |
| H112 | C11 | O12 | H1 | 60.6° | 60.0° |
| H111 | C11 | O12 | H1 | 60.6° | 60.0° |
| H183 | C18 | H181 | H182 | 120.0° | 120.0° |
