XRP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | S07 | sing | 1.81Å | 1.79Å | |
| C06 | C05 | sing | 1.51Å | 1.51Å | |
| S07 | C08 | sing | 1.76Å | 1.75Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C08 | N18 | sing | 1.34Å | 1.34Å | Aromatic |
| C08 | N09 | doub | 1.31Å | 1.35Å | Aromatic |
| N18 | C17 | doub | 1.31Å | 1.34Å | Aromatic |
| N09 | N10 | sing | 1.40Å | 1.35Å | Aromatic |
| C17 | N10 | sing | 1.35Å | 1.34Å | Aromatic |
| N10 | C11 | sing | 1.40Å | 1.42Å | |
| C11 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | 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 | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S07 | C06 | C05 | 115.5° | 109.5° |
| C06 | S07 | C08 | 115.0° | 103.0° |
| S07 | C06 | H062 | 108.0° | 109.5° |
| S07 | C06 | H061 | 108.0° | 109.5° |
| C06 | C05 | C04 | 117.6° | 120.0° |
| C06 | C05 | C19 | 122.4° | 120.0° |
| C05 | C06 | H062 | 108.0° | 109.5° |
| C05 | C06 | H061 | 107.9° | 109.5° |
| S07 | C08 | N18 | 124.0° | 125.6° |
| S07 | C08 | N09 | 126.7° | 125.6° |
| C04 | C05 | C19 | 120.0° | 120.0° |
| C05 | C04 | C03 | 119.9° | 120.0° |
| C05 | C04 | H041 | 120.0° | 120.0° |
| C05 | C19 | C20 | 120.3° | 120.0° |
| C05 | C19 | H191 | 119.9° | 120.0° |
| C04 | C03 | C02 | 120.0° | 120.0° |
| C04 | C03 | H031 | 120.0° | 120.0° |
| C03 | C04 | H041 | 120.0° | 120.0° |
| C19 | C20 | C02 | 119.7° | 120.0° |
| C19 | C20 | H201 | 120.2° | 120.0° |
| C20 | C19 | H191 | 119.9° | 120.0° |
| C03 | C02 | C20 | 120.2° | 120.0° |
| C03 | C02 | C01 | 119.9° | 120.0° |
| C02 | C03 | H031 | 120.0° | 120.0° |
| C20 | C02 | C01 | 119.9° | 120.0° |
| C02 | C20 | H201 | 120.2° | 120.0° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| N18 | C08 | N09 | 109.3° | 108.8° |
| C08 | N18 | C17 | 107.4° | 109.8° |
| C08 | N09 | N10 | 106.4° | 106.8° |
| N18 | C17 | N10 | 108.2° | 108.2° |
| N18 | C17 | H171 | 125.9° | 125.9° |
| N09 | N10 | C17 | 108.6° | 106.4° |
| N09 | N10 | C11 | 125.6° | 126.8° |
| C17 | N10 | C11 | 125.7° | 126.8° |
| N10 | C17 | H171 | 125.9° | 125.9° |
| N10 | C11 | C16 | 119.8° | 120.1° |
| N10 | C11 | C12 | 120.6° | 120.0° |
| C16 | C11 | C12 | 119.6° | 119.9° |
| C11 | C16 | C15 | 120.3° | 119.9° |
| C11 | C16 | H161 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.3° | 119.9° |
| C11 | C12 | H121 | 119.8° | 120.1° |
| C16 | C15 | C14 | 120.3° | 120.1° |
| C16 | C15 | H151 | 119.8° | 120.0° |
| C15 | C16 | H161 | 119.8° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C12 | C13 | H131 | 119.9° | 120.0° |
| C13 | C12 | H121 | 119.8° | 120.0° |
| C15 | C14 | C13 | 119.3° | 120.1° |
| C14 | C15 | H151 | 119.9° | 119.9° |
| C15 | C14 | H141 | 120.4° | 120.0° |
| C14 | C13 | H131 | 119.9° | 120.0° |
| C13 | C14 | H141 | 120.3° | 119.9° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S07 | C06 | C05 | H062 | 120.9° | 120.0° |
| S07 | C06 | C05 | H061 | 120.9° | 120.0° |
| S07 | C06 | C05 | C04 | 173.6° | 90.0° |
| S07 | C06 | C05 | C19 | 5.5° | 89.8° |
| C06 | S07 | C08 | N18 | 111.1° | 0.1° |
| C06 | S07 | C08 | N09 | 70.7° | 179.6° |
| S07 | C06 | H062 | H061 | 117.3° | 120.0° |
| C05 | C06 | S07 | C08 | 84.8° | 180.0° |
| C06 | C05 | C04 | C19 | 179.1° | 179.8° |
| C06 | C05 | C04 | C03 | 179.3° | 180.0° |
| C06 | C05 | C19 | C20 | 179.1° | 179.7° |
| C06 | C05 | C04 | H041 | 0.7° | 0.1° |
| C05 | C06 | H062 | H061 | 117.2° | 120.0° |
| C06 | C05 | C19 | H191 | 0.9° | 0.2° |
| S07 | C08 | N18 | N09 | 178.5° | 179.7° |
| S07 | C08 | N18 | C17 | 179.0° | 180.0° |
| S07 | C08 | N09 | N10 | 178.9° | 179.9° |
| C08 | S07 | C06 | H062 | 154.3° | 60.0° |
| C08 | S07 | C06 | H061 | 36.0° | 60.0° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C04 | C05 | C19 | C20 | 0.0° | 0.5° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C05 | C04 | C03 | H031 | 179.9° | 179.9° |
| C04 | C05 | C06 | H062 | 65.5° | 150.0° |
| C04 | C05 | C06 | H061 | 52.7° | 30.0° |
| C04 | C05 | C19 | H191 | 180.0° | 180.0° |
| C19 | C05 | C04 | C03 | 0.2° | 0.2° |
| C05 | C19 | C20 | H191 | 180.0° | 179.5° |
| C05 | C19 | C20 | C02 | 0.2° | 0.5° |
| C05 | C19 | C20 | H201 | 179.8° | 179.8° |
| C19 | C05 | C04 | H041 | 179.8° | 179.7° |
| C19 | C05 | C06 | H062 | 115.4° | 30.3° |
| C19 | C05 | C06 | H061 | 126.4° | 150.2° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | C20 | 0.1° | 0.0° |
| C04 | C03 | C02 | C01 | 179.7° | 180.0° |
| C19 | C20 | C02 | C03 | 0.2° | 0.3° |
| C19 | C20 | C02 | H201 | 180.0° | 179.7° |
| C19 | C20 | C02 | C01 | 179.6° | 179.7° |
| C03 | C02 | C20 | C01 | 179.8° | 180.0° |
| C03 | C02 | C20 | H201 | 179.8° | 180.0° |
| C03 | C02 | C01 | H012 | 90.1° | 90.0° |
| C03 | C02 | C01 | H013 | 149.9° | 30.0° |
| C03 | C02 | C01 | H011 | 29.9° | 150.0° |
| C02 | C03 | C04 | H041 | 179.9° | 180.0° |
| C20 | C02 | C01 | H012 | 90.1° | 90.0° |
| C20 | C02 | C01 | H013 | 29.9° | 150.0° |
| C20 | C02 | C01 | H011 | 149.9° | 30.0° |
| C20 | C02 | C03 | H031 | 179.9° | 180.0° |
| C02 | C20 | C19 | H191 | 179.8° | 180.0° |
| C01 | C02 | C20 | H201 | 0.4° | 0.0° |
| 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 | C03 | H031 | 0.3° | 0.0° |
| N18 | C08 | N09 | N10 | 0.4° | 0.5° |
| C08 | N18 | C17 | N10 | 0.5° | 0.0° |
| C08 | N18 | C17 | H171 | 179.5° | 179.7° |
| N09 | C08 | N18 | C17 | 0.6° | 0.3° |
| C08 | N09 | N10 | C17 | 0.1° | 0.4° |
| C08 | N09 | N10 | C11 | 178.8° | 179.6° |
| N18 | C17 | N10 | N09 | 0.2° | 0.3° |
| N18 | C17 | N10 | H171 | 180.0° | 179.7° |
| N18 | C17 | N10 | C11 | 179.1° | 179.7° |
| N09 | N10 | C17 | C11 | 178.9° | 180.0° |
| N09 | N10 | C11 | C16 | 11.7° | 0.0° |
| N09 | N10 | C11 | C12 | 167.6° | 179.3° |
| N09 | N10 | C17 | H171 | 179.8° | 180.0° |
| C17 | N10 | C11 | C16 | 169.5° | 180.0° |
| C17 | N10 | C11 | C12 | 11.1° | 0.8° |
| N10 | C11 | C16 | C12 | 179.3° | 179.3° |
| N10 | C11 | C16 | C15 | 179.4° | 179.9° |
| N10 | C11 | C12 | C13 | 179.3° | 179.7° |
| C11 | N10 | C17 | H171 | 0.9° | 0.0° |
| N10 | C11 | C12 | H121 | 0.7° | 0.2° |
| N10 | C11 | C16 | H161 | 0.6° | 0.7° |
| C11 | C16 | C15 | H161 | 180.0° | 179.3° |
| C16 | C11 | C12 | C13 | 0.1° | 0.4° |
| C11 | C16 | C15 | C14 | 0.0° | 0.4° |
| C11 | C16 | C15 | H151 | 180.0° | 179.6° |
| C16 | C11 | C12 | H121 | 180.0° | 179.5° |
| C12 | C11 | C16 | C15 | 0.0° | 0.7° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H131 | 179.8° | 179.7° |
| C12 | C11 | C16 | H161 | 180.0° | 180.0° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H141 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | H141 | 179.8° | 179.7° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C15 | C14 | C13 | H131 | 179.8° | 180.0° |
| C14 | C15 | C16 | H161 | 180.0° | 179.7° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| C14 | C13 | C12 | H121 | 179.8° | 180.0° |
| H131 | C13 | C12 | H121 | 0.2° | 0.4° |
| H131 | C13 | C14 | H141 | 0.2° | 0.0° |
| H151 | C15 | C14 | H141 | 0.1° | 0.0° |
| H151 | C15 | C16 | H161 | 0.0° | 0.3° |
| H201 | C20 | C19 | H191 | 0.2° | 0.3° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 0.1° | 0.0° |
