YAR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| N17 | C9 | sing | 1.36Å | 1.35Å | |
| N17 | C16 | sing | 1.36Å | 1.36Å | |
| C9 | C11 | doub | 1.36Å | 1.37Å | |
| C16 | C14 | doub | 1.35Å | 1.36Å | |
| C11 | O20 | sing | 1.36Å | 1.36Å | |
| C11 | C12 | sing | 1.42Å | 1.42Å | |
| C14 | C12 | sing | 1.41Å | 1.42Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.41Å | 1.43Å | |
| O22 | C15 | sing | 1.43Å | 1.43Å | |
| O22 | P24 | sing | 1.61Å | 1.60Å | |
| O18 | P24 | doub | 1.48Å | 1.49Å | |
| P24 | O21 | sing | 1.61Å | 1.61Å | |
| P24 | O19 | sing | 1.61Å | 1.61Å | |
| C13 | N1 | sing | 1.32Å | 1.34Å | |
| N1 | C23 | doub | 1.33Å | 1.35Å | |
| O8 | C2 | doub | 1.22Å | 1.34Å | |
| C23 | C2 | sing | 1.40Å | 1.41Å | |
| C23 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | O3 | sing | 1.35Å | 1.22Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | S6 | sing | 1.81Å | 1.83Å | |
| C7 | S6 | sing | 1.81Å | 1.83Å | |
| C7 | C39 | sing | 1.53Å | 1.55Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C39 | H15 | sing | 1.09Å | 1.10Å | |
| C39 | H16 | sing | 1.09Å | 1.10Å | |
| C39 | H17 | sing | 1.09Å | 1.10Å | |
| O19 | H18 | sing | 0.97Å | 0.95Å | |
| O20 | H19 | sing | 0.97Å | 0.95Å | |
| O21 | H20 | sing | 0.97Å | 0.95Å | |
| O3 | H21 | sing | 0.97Å | 0.95Å | |
| N17 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | N17 | 119.5° | 119.7° |
| C10 | C9 | C11 | 119.9° | 119.7° |
| C9 | C10 | H7 | 109.5° | 109.4° |
| C9 | C10 | H8 | 109.4° | 109.5° |
| C9 | C10 | H9 | 109.4° | 109.5° |
| C9 | N17 | C16 | 120.8° | 121.5° |
| N17 | C9 | C11 | 120.6° | 120.6° |
| C9 | N17 | H14 | 119.6° | 119.3° |
| N17 | C16 | C14 | 121.5° | 120.8° |
| N17 | C16 | H13 | 119.2° | 119.6° |
| C16 | N17 | H14 | 119.6° | 119.3° |
| C9 | C11 | O20 | 120.4° | 120.5° |
| C9 | C11 | C12 | 120.2° | 119.1° |
| C16 | C14 | C12 | 119.7° | 119.3° |
| C16 | C14 | C15 | 120.7° | 120.3° |
| C14 | C16 | H13 | 119.3° | 119.6° |
| O20 | C11 | C12 | 119.4° | 120.4° |
| C11 | O20 | H19 | 109.5° | 113.9° |
| C11 | C12 | C14 | 117.2° | 118.7° |
| C11 | C12 | C13 | 121.7° | 120.7° |
| C12 | C14 | C15 | 119.6° | 120.3° |
| C14 | C12 | C13 | 121.0° | 120.7° |
| C14 | C15 | O22 | 110.6° | 109.5° |
| C14 | C15 | H11 | 109.2° | 109.5° |
| C14 | C15 | H12 | 109.2° | 109.5° |
| C12 | C13 | N1 | 121.2° | 120.0° |
| C12 | C13 | H10 | 119.4° | 120.1° |
| C15 | O22 | P24 | 123.4° | 123.0° |
| O22 | C15 | H11 | 109.2° | 109.5° |
| O22 | C15 | H12 | 109.2° | 109.5° |
| O22 | P24 | O18 | 106.3° | 109.5° |
| O22 | P24 | O21 | 109.0° | 109.5° |
| O22 | P24 | O19 | 112.0° | 109.5° |
| O18 | P24 | O21 | 111.0° | 109.5° |
| O18 | P24 | O19 | 109.7° | 109.4° |
| O21 | P24 | O19 | 108.9° | 109.5° |
| P24 | O21 | H20 | 109.5° | 114.0° |
| P24 | O19 | H18 | 109.5° | 114.0° |
| C13 | N1 | C23 | 125.7° | 120.0° |
| N1 | C13 | H10 | 119.4° | 120.0° |
| N1 | C23 | C2 | 116.9° | 120.0° |
| N1 | C23 | C4 | 121.0° | 120.0° |
| O8 | C2 | C23 | 119.5° | 119.9° |
| O8 | C2 | O3 | 118.3° | 120.1° |
| C2 | C23 | C4 | 117.2° | 120.0° |
| C23 | C2 | O3 | 122.2° | 120.0° |
| C23 | C4 | C5 | 110.9° | 109.5° |
| C23 | C4 | H1 | 109.1° | 109.5° |
| C23 | C4 | H2 | 109.1° | 109.5° |
| C2 | O3 | H21 | 109.5° | 114.0° |
| C4 | C5 | S6 | 114.6° | 109.5° |
| C5 | C4 | H1 | 109.1° | 109.5° |
| C5 | C4 | H2 | 109.1° | 109.4° |
| C4 | C5 | H3 | 108.2° | 109.5° |
| C4 | C5 | H4 | 108.2° | 109.5° |
| C5 | S6 | C7 | 108.0° | 103.0° |
| S6 | C5 | H3 | 108.2° | 109.4° |
| S6 | C5 | H4 | 108.2° | 109.5° |
| S6 | C7 | C39 | 111.8° | 109.5° |
| S6 | C7 | H5 | 108.9° | 109.4° |
| S6 | C7 | H6 | 108.9° | 109.5° |
| C39 | C7 | H5 | 108.9° | 109.4° |
| C39 | C7 | H6 | 108.9° | 109.4° |
| C7 | C39 | H15 | 109.5° | 109.5° |
| C7 | C39 | H16 | 109.5° | 109.5° |
| C7 | C39 | H17 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.4° |
| H7 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H15 | C39 | H16 | 109.5° | 109.5° |
| H15 | C39 | H17 | 109.4° | 109.5° |
| H16 | C39 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | N17 | C11 | 179.1° | 179.8° |
| C10 | C9 | N17 | C16 | 179.8° | 179.7° |
| C10 | C9 | C11 | O20 | 0.7° | 0.0° |
| C10 | C9 | C11 | C12 | 179.9° | 179.7° |
| C9 | C10 | H7 | H8 | 120.0° | 120.0° |
| C9 | C10 | H7 | H9 | 120.0° | 120.1° |
| C9 | C10 | H8 | H9 | 120.0° | 120.1° |
| C10 | C9 | N17 | H14 | 0.2° | 0.1° |
| C9 | N17 | C16 | H14 | 180.0° | 179.7° |
| C9 | N17 | C16 | C14 | 0.0° | 0.3° |
| N17 | C9 | C11 | O20 | 179.9° | 179.8° |
| N17 | C9 | C11 | C12 | 0.8° | 0.5° |
| N17 | C9 | C10 | H7 | 180.0° | 89.7° |
| N17 | C9 | C10 | H8 | 60.0° | 30.2° |
| N17 | C9 | C10 | H9 | 60.0° | 150.2° |
| C9 | N17 | C16 | H13 | 180.0° | 179.8° |
| C16 | N17 | C9 | C11 | 0.6° | 0.5° |
| N17 | C16 | C14 | H13 | 180.0° | 179.9° |
| N17 | C16 | C14 | C12 | 0.5° | 0.1° |
| N17 | C16 | C14 | C15 | 179.5° | 180.0° |
| C9 | C11 | O20 | C12 | 179.4° | 179.7° |
| C9 | C11 | C12 | C14 | 0.3° | 0.2° |
| C9 | C11 | C12 | C13 | 179.1° | 179.8° |
| C11 | C9 | C10 | H7 | 0.8° | 90.1° |
| C11 | C9 | C10 | H8 | 120.8° | 150.0° |
| C11 | C9 | C10 | H9 | 119.2° | 30.0° |
| C9 | C11 | O20 | H19 | 180.0° | 0.3° |
| C11 | C9 | N17 | H14 | 179.3° | 179.7° |
| C16 | C14 | C12 | C11 | 0.3° | 0.1° |
| C16 | C14 | C12 | C15 | 179.9° | 180.0° |
| C16 | C14 | C12 | C13 | 179.7° | 180.0° |
| C16 | C14 | C15 | O22 | 100.3° | 0.0° |
| C16 | C14 | C15 | H11 | 19.9° | 120.0° |
| C16 | C14 | C15 | H12 | 139.6° | 120.0° |
| C14 | C16 | N17 | H14 | 180.0° | 179.9° |
| O20 | C11 | C12 | C14 | 179.7° | 180.0° |
| O20 | C11 | C12 | C13 | 0.3° | 0.1° |
| C11 | C12 | C14 | C13 | 179.4° | 179.9° |
| C11 | C12 | C14 | C15 | 179.6° | 180.0° |
| C11 | C12 | C13 | N1 | 21.1° | 0.0° |
| C11 | C12 | C13 | H10 | 158.9° | 180.0° |
| C12 | C11 | O20 | H19 | 0.6° | 179.9° |
| C12 | C14 | C15 | O22 | 79.8° | 180.0° |
| C14 | C12 | C13 | N1 | 158.3° | 179.9° |
| C14 | C12 | C13 | H10 | 21.7° | 0.0° |
| C12 | C14 | C15 | H11 | 160.0° | 60.0° |
| C12 | C14 | C15 | H12 | 40.4° | 60.0° |
| C12 | C14 | C16 | H13 | 179.6° | 180.0° |
| C15 | C14 | C12 | C13 | 0.2° | 0.0° |
| C14 | C15 | O22 | H11 | 120.2° | 120.0° |
| C14 | C15 | O22 | H12 | 120.2° | 120.0° |
| C14 | C15 | O22 | P24 | 148.0° | 180.0° |
| C14 | C15 | H11 | H12 | 119.5° | 120.0° |
| C15 | C14 | C16 | H13 | 0.5° | 0.0° |
| C12 | C13 | N1 | H10 | 180.0° | 180.0° |
| C12 | C13 | N1 | C23 | 177.2° | 172.5° |
| C15 | O22 | P24 | O18 | 175.2° | 55.0° |
| C15 | O22 | P24 | O21 | 65.1° | 65.0° |
| C15 | O22 | P24 | O19 | 55.4° | 175.0° |
| O22 | C15 | H11 | H12 | 119.5° | 120.0° |
| O22 | P24 | O18 | O21 | 118.4° | 120.0° |
| O22 | P24 | O18 | O19 | 121.3° | 120.0° |
| O22 | P24 | O21 | O19 | 122.5° | 120.0° |
| P24 | O22 | C15 | H11 | 91.8° | 60.0° |
| P24 | O22 | C15 | H12 | 27.8° | 60.0° |
| O22 | P24 | O19 | H18 | 117.7° | 180.0° |
| O22 | P24 | O21 | H20 | 116.7° | 60.0° |
| O18 | P24 | O21 | O19 | 120.8° | 120.0° |
| O18 | P24 | O19 | H18 | 0.0° | 60.0° |
| O18 | P24 | O21 | H20 | 0.0° | 180.0° |
| O21 | P24 | O19 | H18 | 121.6° | 60.0° |
| O19 | P24 | O21 | H20 | 120.8° | 60.0° |
| C13 | N1 | C23 | C2 | 169.7° | 174.4° |
| C13 | N1 | C23 | C4 | 35.7° | 5.6° |
| N1 | C23 | C2 | O8 | 8.1° | 180.0° |
| N1 | C23 | C2 | C4 | 155.6° | 180.0° |
| N1 | C23 | C2 | O3 | 172.3° | 0.1° |
| N1 | C23 | C4 | C5 | 81.5° | 84.6° |
| N1 | C23 | C4 | H1 | 158.3° | 155.3° |
| N1 | C23 | C4 | H2 | 38.7° | 35.3° |
| C23 | N1 | C13 | H10 | 2.7° | 7.5° |
| O8 | C2 | C23 | O3 | 179.6° | 179.9° |
| O8 | C2 | C23 | C4 | 147.5° | 0.0° |
| O8 | C2 | O3 | H21 | 0.0° | 0.1° |
| C2 | C23 | C4 | C5 | 73.0° | 95.4° |
| C2 | C23 | C4 | H1 | 47.1° | 24.7° |
| C2 | C23 | C4 | H2 | 166.7° | 144.7° |
| C23 | C2 | O3 | H21 | 179.6° | 180.0° |
| C4 | C23 | C2 | O3 | 32.1° | 179.9° |
| C23 | C4 | C5 | H1 | 120.2° | 120.1° |
| C23 | C4 | C5 | H2 | 120.2° | 120.0° |
| C23 | C4 | C5 | S6 | 93.3° | 180.0° |
| C23 | C4 | H1 | H2 | 119.4° | 120.0° |
| C23 | C4 | C5 | H3 | 146.0° | 60.1° |
| C23 | C4 | C5 | H4 | 27.4° | 60.0° |
| C4 | C5 | S6 | H3 | 120.7° | 120.0° |
| C4 | C5 | S6 | H4 | 120.7° | 120.0° |
| C4 | C5 | S6 | C7 | 97.7° | 180.0° |
| C5 | C4 | H1 | H2 | 119.4° | 120.0° |
| C4 | C5 | H3 | H4 | 117.7° | 120.1° |
| C5 | S6 | C7 | C39 | 112.8° | 180.0° |
| S6 | C5 | C4 | H1 | 26.9° | 60.0° |
| S6 | C5 | C4 | H2 | 146.5° | 60.0° |
| S6 | C5 | H3 | H4 | 117.7° | 120.0° |
| C5 | S6 | C7 | H5 | 7.5° | 60.1° |
| C5 | S6 | C7 | H6 | 126.8° | 60.0° |
| S6 | C7 | C39 | H5 | 120.3° | 119.9° |
| S6 | C7 | C39 | H6 | 120.3° | 120.0° |
| C7 | S6 | C5 | H3 | 141.6° | 60.0° |
| C7 | S6 | C5 | H4 | 23.0° | 60.0° |
| S6 | C7 | H5 | H6 | 118.9° | 120.1° |
| S6 | C7 | C39 | H15 | 180.0° | 180.0° |
| S6 | C7 | C39 | H16 | 60.0° | 60.0° |
| S6 | C7 | C39 | H17 | 60.0° | 60.0° |
| C39 | C7 | H5 | H6 | 119.0° | 120.0° |
| C7 | C39 | H15 | H16 | 120.0° | 120.0° |
| C7 | C39 | H15 | H17 | 120.0° | 120.0° |
| C7 | C39 | H16 | H17 | 120.0° | 120.0° |
| H1 | C4 | C5 | H3 | 93.8° | 60.0° |
| H1 | C4 | C5 | H4 | 147.6° | 179.9° |
| H2 | C4 | C5 | H3 | 25.8° | 180.0° |
| H2 | C4 | C5 | H4 | 92.8° | 60.0° |
| H5 | C7 | C39 | H15 | 59.7° | 60.0° |
| H5 | C7 | C39 | H16 | 179.7° | 60.0° |
| H5 | C7 | C39 | H17 | 60.3° | 180.0° |
| H6 | C7 | C39 | H15 | 59.6° | 60.0° |
| H6 | C7 | C39 | H16 | 60.4° | 180.0° |
| H6 | C7 | C39 | H17 | 179.6° | 60.0° |
| H7 | C10 | H8 | H9 | 120.0° | 120.0° |
| H13 | C16 | N17 | H14 | 0.0° | 0.0° |
| H15 | C39 | H16 | H17 | 120.0° | 120.0° |
