YAE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C13 | doub | 1.29Å | 1.29Å | |
| N01 | C23 | sing | 1.47Å | 1.48Å | |
| C02 | O03 | doub | 1.21Å | 1.26Å | |
| C02 | O08 | sing | 1.34Å | 1.27Å | |
| C02 | C23 | sing | 1.51Å | 1.54Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C04 | C23 | sing | 1.53Å | 1.54Å | |
| C05 | S06 | sing | 1.81Å | 1.82Å | |
| S06 | C07 | sing | 1.81Å | 1.82Å | |
| C07 | C25 | sing | 1.53Å | 1.51Å | |
| C09 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| N17 | C09 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | O20 | sing | 1.36Å | 1.28Å | |
| C12 | C13 | sing | 1.48Å | 1.48Å | |
| C14 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | O22 | sing | 1.43Å | 1.41Å | |
| N17 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| O18 | P24 | doub | 1.48Å | 1.51Å | |
| O19 | P24 | sing | 1.61Å | 1.52Å | |
| O21 | P24 | sing | 1.61Å | 1.52Å | |
| O22 | P24 | sing | 1.61Å | 1.65Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| O08 | H1 | sing | 0.97Å | 0.95Å | |
| O19 | H2 | sing | 0.97Å | 0.95Å | |
| O20 | H3 | sing | 0.97Å | 0.95Å | |
| O21 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N01 | C23 | 125.6° | 120.0° |
| N01 | C13 | C12 | 121.2° | 120.0° |
| N01 | C13 | H131 | 119.4° | 119.9° |
| N01 | C23 | C02 | 107.2° | 109.5° |
| N01 | C23 | C04 | 103.9° | 109.4° |
| N01 | C23 | H231 | 110.3° | 109.4° |
| O03 | C02 | O08 | 130.1° | 120.0° |
| O03 | C02 | C23 | 115.5° | 120.0° |
| O08 | C02 | C23 | 114.4° | 120.0° |
| C02 | O08 | H1 | 109.5° | 117.0° |
| C02 | C23 | C04 | 116.3° | 109.5° |
| C02 | C23 | H231 | 109.5° | 109.5° |
| C05 | C04 | C23 | 118.2° | 109.5° |
| C04 | C05 | S06 | 103.1° | 109.5° |
| C05 | C04 | H041 | 107.2° | 109.4° |
| C05 | C04 | H042 | 107.3° | 109.5° |
| C04 | C05 | H051 | 111.0° | 109.5° |
| C04 | C05 | H052 | 111.1° | 109.5° |
| C23 | C04 | H041 | 107.2° | 109.4° |
| C23 | C04 | H042 | 107.2° | 109.5° |
| C04 | C23 | H231 | 109.4° | 109.5° |
| C05 | S06 | C07 | 100.2° | 103.0° |
| S06 | C05 | H051 | 111.0° | 109.5° |
| S06 | C05 | H052 | 111.1° | 109.5° |
| S06 | C07 | C25 | 108.9° | 109.5° |
| S06 | C07 | H071 | 109.6° | 109.5° |
| S06 | C07 | H072 | 109.6° | 109.5° |
| C25 | C07 | H071 | 109.6° | 109.4° |
| C25 | C07 | H072 | 109.6° | 109.4° |
| C07 | C25 | H251 | 109.5° | 109.5° |
| C07 | C25 | H253 | 109.5° | 109.5° |
| C07 | C25 | H252 | 109.4° | 109.4° |
| C10 | C09 | C11 | 120.3° | 119.6° |
| C10 | C09 | N17 | 119.2° | 119.6° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C09 | C10 | H101 | 109.4° | 109.5° |
| C09 | C10 | H103 | 109.5° | 109.5° |
| C11 | C09 | N17 | 120.4° | 120.8° |
| C09 | C11 | C12 | 114.9° | 118.9° |
| C09 | C11 | O20 | 122.7° | 120.6° |
| C09 | N17 | C16 | 123.6° | 122.1° |
| C12 | C11 | O20 | 122.3° | 120.6° |
| C11 | C12 | C13 | 117.5° | 121.0° |
| C11 | C12 | C14 | 124.0° | 118.1° |
| C11 | O20 | H3 | 109.5° | 114.0° |
| C13 | C12 | C14 | 118.5° | 120.9° |
| C12 | C13 | H131 | 119.4° | 120.0° |
| C12 | C14 | C15 | 121.8° | 120.5° |
| C12 | C14 | C16 | 116.3° | 119.0° |
| C15 | C14 | C16 | 121.9° | 120.5° |
| C14 | C15 | O22 | 109.9° | 109.5° |
| C14 | C15 | H152 | 109.4° | 109.5° |
| C14 | C15 | H151 | 109.4° | 109.5° |
| C14 | C16 | N17 | 120.7° | 121.1° |
| C14 | C16 | H161 | 119.6° | 119.4° |
| C15 | O22 | P24 | 115.6° | 123.0° |
| O22 | C15 | H152 | 109.4° | 109.5° |
| O22 | C15 | H151 | 109.4° | 109.4° |
| N17 | C16 | H161 | 119.6° | 119.5° |
| O18 | P24 | O19 | 115.5° | 109.4° |
| O18 | P24 | O21 | 114.2° | 109.5° |
| O18 | P24 | O22 | 104.1° | 109.4° |
| O19 | P24 | O21 | 115.9° | 109.5° |
| O19 | P24 | O22 | 101.5° | 109.5° |
| P24 | O19 | H2 | 109.5° | 114.0° |
| O21 | P24 | O22 | 102.9° | 109.5° |
| P24 | O21 | H4 | 109.5° | 114.0° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H102 | C10 | H103 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.4° |
| H251 | C25 | H253 | 109.4° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H253 | C25 | H252 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N01 | C23 | C02 | 175.6° | 120.0° |
| C13 | N01 | C23 | C04 | 51.9° | 120.1° |
| N01 | C13 | C12 | C11 | 9.2° | 0.0° |
| N01 | C13 | C12 | H131 | 180.0° | 179.9° |
| N01 | C13 | C12 | C14 | 170.6° | 180.0° |
| C13 | N01 | C23 | H231 | 65.3° | 0.1° |
| N01 | C23 | C02 | O03 | 173.0° | 0.0° |
| N01 | C23 | C02 | O08 | 5.7° | 179.7° |
| N01 | C23 | C02 | C04 | 115.7° | 119.9° |
| N01 | C23 | C02 | H231 | 119.6° | 120.0° |
| N01 | C23 | C04 | C05 | 174.5° | 65.0° |
| N01 | C23 | C04 | H231 | 117.8° | 119.9° |
| C23 | N01 | C13 | C12 | 179.9° | 180.0° |
| N01 | C23 | C04 | H041 | 53.3° | 175.1° |
| N01 | C23 | C04 | H042 | 64.2° | 55.0° |
| C23 | N01 | C13 | H131 | 0.1° | 0.1° |
| O03 | C02 | O08 | C23 | 178.5° | 179.7° |
| O03 | C02 | C23 | C04 | 71.2° | 119.9° |
| O03 | C02 | C23 | H231 | 53.4° | 120.0° |
| O03 | C02 | O08 | H1 | 0.0° | 0.0° |
| O08 | C02 | C23 | C04 | 110.0° | 60.3° |
| O08 | C02 | C23 | H231 | 125.3° | 59.8° |
| C02 | C23 | C04 | C05 | 56.9° | 175.0° |
| C02 | C23 | C04 | H231 | 124.7° | 120.1° |
| C02 | C23 | C04 | H041 | 64.3° | 55.1° |
| C02 | C23 | C04 | H042 | 178.2° | 64.9° |
| C23 | C02 | O08 | H1 | 178.5° | 179.7° |
| C05 | C04 | C23 | H041 | 121.2° | 119.9° |
| C05 | C04 | C23 | H042 | 121.2° | 120.1° |
| C04 | C05 | S06 | H051 | 119.0° | 120.0° |
| C04 | C05 | S06 | H052 | 119.0° | 120.0° |
| C04 | C05 | S06 | C07 | 116.8° | 180.0° |
| C05 | C04 | H041 | H042 | 116.1° | 120.0° |
| C04 | C05 | H051 | H052 | 123.0° | 120.0° |
| C05 | C04 | C23 | H231 | 67.7° | 54.9° |
| C23 | C04 | C05 | S06 | 110.9° | 179.9° |
| C23 | C04 | H041 | H042 | 116.0° | 120.0° |
| C23 | C04 | C05 | H051 | 8.1° | 59.9° |
| C23 | C04 | C05 | H052 | 130.1° | 60.1° |
| C05 | S06 | C07 | C25 | 62.5° | 180.0° |
| S06 | C05 | C04 | H041 | 10.4° | 60.0° |
| S06 | C05 | C04 | H042 | 127.9° | 60.0° |
| S06 | C05 | H051 | H052 | 123.0° | 120.0° |
| C05 | S06 | C07 | H071 | 177.7° | 60.0° |
| C05 | S06 | C07 | H072 | 57.5° | 60.1° |
| S06 | C07 | C25 | H071 | 119.9° | 120.0° |
| S06 | C07 | C25 | H072 | 119.9° | 120.0° |
| C07 | S06 | C05 | H051 | 2.1° | 60.0° |
| C07 | S06 | C05 | H052 | 124.2° | 60.0° |
| S06 | C07 | H071 | H072 | 120.3° | 120.0° |
| S06 | C07 | C25 | H251 | 180.0° | 180.0° |
| S06 | C07 | C25 | H253 | 60.0° | 60.0° |
| S06 | C07 | C25 | H252 | 60.0° | 60.0° |
| C25 | C07 | H071 | H072 | 120.3° | 120.0° |
| C07 | C25 | H251 | H253 | 120.0° | 120.0° |
| C07 | C25 | H251 | H252 | 120.0° | 120.0° |
| C07 | C25 | H253 | H252 | 120.0° | 119.9° |
| C10 | C09 | C11 | N17 | 179.9° | 179.7° |
| C10 | C09 | C11 | C12 | 179.7° | 180.0° |
| C10 | C09 | C11 | O20 | 0.1° | 0.1° |
| C10 | C09 | N17 | C16 | 179.5° | 179.7° |
| C09 | C10 | H102 | H101 | 120.0° | 120.0° |
| C09 | C10 | H102 | H103 | 120.0° | 120.0° |
| C09 | C10 | H101 | H103 | 120.0° | 120.1° |
| C09 | C11 | C12 | O20 | 179.8° | 180.0° |
| C09 | C11 | C12 | C13 | 179.4° | 180.0° |
| C09 | C11 | C12 | C14 | 0.4° | 0.0° |
| C11 | C09 | N17 | C16 | 0.4° | 0.6° |
| C11 | C09 | C10 | H102 | 179.9° | 90.0° |
| C11 | C09 | C10 | H101 | 60.1° | 150.0° |
| C11 | C09 | C10 | H103 | 59.9° | 30.0° |
| C09 | C11 | O20 | H3 | 180.0° | 90.0° |
| N17 | C09 | C11 | C12 | 0.2° | 0.3° |
| N17 | C09 | C11 | O20 | 179.9° | 179.7° |
| C09 | N17 | C16 | C14 | 0.8° | 0.6° |
| N17 | C09 | C10 | H102 | 0.0° | 90.3° |
| N17 | C09 | C10 | H101 | 120.0° | 29.7° |
| N17 | C09 | C10 | H103 | 120.0° | 149.7° |
| C09 | N17 | C16 | H161 | 179.2° | 179.7° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| C11 | C12 | C14 | C15 | 179.9° | 180.0° |
| C11 | C12 | C14 | C16 | 0.7° | 0.0° |
| C11 | C12 | C13 | H131 | 170.8° | 180.0° |
| C12 | C11 | O20 | H3 | 0.3° | 90.0° |
| O20 | C11 | C12 | C13 | 0.4° | 0.0° |
| O20 | C11 | C12 | C14 | 179.9° | 180.0° |
| C13 | C12 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C14 | C16 | 179.0° | 180.0° |
| C12 | C14 | C15 | C16 | 179.2° | 180.0° |
| C12 | C14 | C15 | O22 | 73.1° | 180.0° |
| C12 | C14 | C16 | N17 | 0.9° | 0.3° |
| C14 | C12 | C13 | H131 | 9.4° | 0.0° |
| C12 | C14 | C15 | H152 | 166.9° | 59.9° |
| C12 | C14 | C15 | H151 | 47.0° | 60.0° |
| C12 | C14 | C16 | H161 | 179.1° | 180.0° |
| C14 | C15 | O22 | H152 | 120.1° | 120.1° |
| C14 | C15 | O22 | H151 | 120.0° | 120.0° |
| C15 | C14 | C16 | N17 | 179.9° | 179.7° |
| C14 | C15 | O22 | P24 | 154.4° | 180.0° |
| C14 | C15 | H152 | H151 | 119.8° | 120.0° |
| C15 | C14 | C16 | H161 | 0.1° | 0.0° |
| C16 | C14 | C15 | O22 | 107.8° | 0.1° |
| C14 | C16 | N17 | H161 | 180.0° | 179.7° |
| C16 | C14 | C15 | H152 | 12.3° | 120.0° |
| C16 | C14 | C15 | H151 | 132.2° | 120.0° |
| C15 | O22 | P24 | O18 | 69.4° | 55.0° |
| C15 | O22 | P24 | O19 | 50.9° | 174.9° |
| C15 | O22 | P24 | O21 | 171.2° | 65.0° |
| O22 | C15 | H152 | H151 | 119.8° | 119.9° |
| O18 | P24 | O19 | O21 | 137.5° | 120.0° |
| O18 | P24 | O19 | O22 | 111.9° | 120.0° |
| O18 | P24 | O21 | O22 | 112.1° | 120.0° |
| O18 | P24 | O19 | H2 | 0.0° | 60.1° |
| O18 | P24 | O21 | H4 | 0.0° | 179.9° |
| O19 | P24 | O21 | O22 | 109.8° | 120.0° |
| O19 | P24 | O21 | H4 | 138.1° | 60.1° |
| O21 | P24 | O19 | H2 | 137.6° | 59.9° |
| P24 | O22 | C15 | H152 | 85.5° | 59.9° |
| P24 | O22 | C15 | H151 | 34.4° | 60.0° |
| O22 | P24 | O19 | H2 | 111.9° | 180.0° |
| O22 | P24 | O21 | H4 | 112.1° | 60.0° |
| H041 | C04 | C05 | H051 | 129.3° | 60.0° |
| H041 | C04 | C05 | H052 | 108.6° | 180.0° |
| H041 | C04 | C23 | H231 | 171.0° | 65.0° |
| H042 | C04 | C05 | H051 | 113.1° | 180.0° |
| H042 | C04 | C05 | H052 | 8.9° | 60.0° |
| H042 | C04 | C23 | H231 | 53.5° | 175.0° |
| H071 | C07 | C25 | H251 | 60.1° | 60.0° |
| H071 | C07 | C25 | H253 | 179.9° | 60.0° |
| H071 | C07 | C25 | H252 | 59.9° | 180.0° |
| H072 | C07 | C25 | H251 | 60.1° | 60.0° |
| H072 | C07 | C25 | H253 | 59.9° | 180.0° |
| H072 | C07 | C25 | H252 | 179.9° | 60.0° |
| H102 | C10 | H101 | H103 | 120.0° | 119.9° |
| H251 | C25 | H253 | H252 | 120.0° | 120.0° |
