YJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | P05 | sing | 1.61Å | 1.50Å | |
| P05 | O04 | sing | 1.61Å | 1.64Å | |
| P05 | O07 | doub | 1.48Å | 1.50Å | |
| O04 | C03 | sing | 1.43Å | 1.40Å | |
| C25 | C02 | sing | 1.53Å | 1.52Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C09 | sing | 1.53Å | 1.53Å | |
| O23 | C10 | doub | 1.21Å | 1.18Å | |
| C09 | C10 | sing | 1.51Å | 1.53Å | |
| C09 | O24 | sing | 1.43Å | 1.40Å | |
| C10 | N11 | sing | 1.35Å | 1.45Å | |
| N11 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| O22 | C14 | doub | 1.21Å | 1.18Å | |
| C14 | N15 | sing | 1.35Å | 1.45Å | |
| N15 | C16 | sing | 1.46Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | S18 | sing | 1.81Å | 1.81Å | |
| S18 | C19 | sing | 1.81Å | 1.81Å | |
| C20 | O21 | sing | 1.43Å | 1.40Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | 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 | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| O06 | H1 | sing | 0.97Å | 0.95Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å | |
| O24 | H241 | sing | 0.97Å | 0.95Å | |
| P05 | O1 | sing | 1.61Å | 1.83Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | P05 | O04 | 110.3° | 109.4° |
| O06 | P05 | O07 | 109.4° | 109.5° |
| P05 | O06 | H1 | 109.5° | 114.0° |
| O06 | P05 | O1 | 142.6° | 109.5° |
| O04 | P05 | O07 | 110.0° | 109.5° |
| P05 | O04 | C03 | 118.6° | 123.0° |
| O04 | P05 | O1 | 82.3° | 109.4° |
| O07 | P05 | O1 | 98.0° | 109.5° |
| O04 | C03 | C02 | 107.8° | 109.5° |
| O04 | C03 | H032 | 109.9° | 109.5° |
| O04 | C03 | H031 | 109.9° | 109.5° |
| C25 | C02 | C03 | 110.8° | 109.5° |
| C25 | C02 | C01 | 108.2° | 109.4° |
| C25 | C02 | C09 | 111.3° | 109.4° |
| C02 | C25 | H251 | 109.5° | 109.5° |
| C02 | C25 | H253 | 109.5° | 109.4° |
| C02 | C25 | H252 | 109.5° | 109.5° |
| C03 | C02 | C01 | 107.4° | 109.5° |
| C03 | C02 | C09 | 112.2° | 109.5° |
| C02 | C03 | H032 | 109.9° | 109.4° |
| C02 | C03 | H031 | 109.9° | 109.5° |
| C01 | C02 | C09 | 106.7° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C09 | C10 | 113.3° | 109.4° |
| C02 | C09 | O24 | 109.2° | 109.5° |
| C02 | C09 | H091 | 108.6° | 109.5° |
| O23 | C10 | C09 | 120.8° | 120.0° |
| O23 | C10 | N11 | 119.2° | 120.0° |
| C10 | C09 | O24 | 106.8° | 109.5° |
| C09 | C10 | N11 | 120.0° | 120.0° |
| C10 | C09 | H091 | 108.6° | 109.4° |
| O24 | C09 | H091 | 110.4° | 109.5° |
| C09 | O24 | H241 | 109.5° | 114.0° |
| C10 | N11 | C12 | 120.3° | 120.0° |
| C10 | N11 | H111 | 119.8° | 120.0° |
| N11 | C12 | C13 | 111.5° | 109.4° |
| N11 | C12 | H122 | 109.0° | 109.4° |
| N11 | C12 | H121 | 108.9° | 109.5° |
| C12 | N11 | H111 | 119.9° | 120.0° |
| C12 | C13 | C14 | 117.8° | 109.5° |
| C13 | C12 | H122 | 109.0° | 109.5° |
| C13 | C12 | H121 | 109.0° | 109.5° |
| C12 | C13 | H131 | 107.4° | 109.5° |
| C12 | C13 | H132 | 107.3° | 109.5° |
| C13 | C14 | O22 | 119.5° | 120.0° |
| C13 | C14 | N15 | 119.6° | 120.0° |
| C14 | C13 | H131 | 107.4° | 109.5° |
| C14 | C13 | H132 | 107.4° | 109.5° |
| O22 | C14 | N15 | 120.9° | 120.0° |
| C14 | N15 | C16 | 121.0° | 120.0° |
| C14 | N15 | H151 | 119.5° | 120.0° |
| N15 | C16 | C17 | 110.4° | 109.5° |
| N15 | C16 | H162 | 109.2° | 109.5° |
| N15 | C16 | H161 | 109.2° | 109.5° |
| C16 | N15 | H151 | 119.5° | 120.0° |
| C16 | C17 | S18 | 108.7° | 109.5° |
| C17 | C16 | H162 | 109.2° | 109.4° |
| C17 | C16 | H161 | 109.2° | 109.5° |
| C16 | C17 | H172 | 109.7° | 109.5° |
| C16 | C17 | H171 | 109.7° | 109.4° |
| C17 | S18 | C19 | 109.5° | 103.0° |
| S18 | C17 | H172 | 109.7° | 109.5° |
| S18 | C17 | H171 | 109.7° | 109.5° |
| S18 | C19 | C20 | 109.0° | 109.5° |
| S18 | C19 | H191 | 109.6° | 109.5° |
| S18 | C19 | H192 | 109.6° | 109.5° |
| O21 | C20 | C19 | 107.1° | 109.5° |
| O21 | C20 | H202 | 110.0° | 109.5° |
| O21 | C20 | H201 | 110.0° | 109.5° |
| C20 | O21 | H211 | 109.5° | 114.0° |
| C20 | C19 | H191 | 109.6° | 109.5° |
| C20 | C19 | H192 | 109.6° | 109.5° |
| C19 | C20 | H202 | 110.1° | 109.5° |
| C19 | C20 | H201 | 110.1° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.4° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.4° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.4° | 109.5° |
| H251 | C25 | H252 | 109.4° | 109.5° |
| H253 | C25 | H252 | 109.5° | 109.5° |
| P05 | O1 | H2 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | P05 | O04 | O07 | 120.7° | 120.0° |
| O06 | P05 | O04 | O1 | 143.6° | 120.0° |
| O06 | P05 | O07 | O1 | 154.1° | 120.1° |
| O06 | P05 | O04 | C03 | 91.3° | 65.0° |
| O06 | P05 | O1 | H2 | 137.2° | 60.1° |
| O04 | P05 | O07 | O1 | 84.6° | 120.0° |
| P05 | O04 | C03 | C02 | 173.6° | 180.0° |
| P05 | O04 | C03 | H032 | 53.8° | 60.1° |
| P05 | O04 | C03 | H031 | 66.7° | 59.9° |
| O04 | P05 | O06 | H1 | 121.0° | 60.0° |
| O04 | P05 | O1 | H2 | 109.2° | 180.0° |
| O07 | P05 | O04 | C03 | 29.4° | 54.9° |
| O07 | P05 | O06 | H1 | 0.0° | 180.0° |
| O07 | P05 | O1 | H2 | 0.0° | 60.0° |
| O04 | C03 | C02 | C25 | 44.3° | 60.0° |
| O04 | C03 | C02 | H032 | 119.7° | 120.0° |
| O04 | C03 | C02 | H031 | 119.7° | 120.1° |
| O04 | C03 | C02 | C01 | 73.7° | 59.9° |
| O04 | C03 | C02 | C09 | 169.3° | 180.0° |
| O04 | C03 | H032 | H031 | 120.8° | 120.0° |
| C03 | O04 | P05 | O1 | 125.1° | 175.0° |
| C25 | C02 | C03 | C01 | 118.0° | 120.0° |
| C25 | C02 | C03 | C09 | 125.0° | 120.0° |
| C25 | C02 | C01 | C09 | 119.9° | 119.9° |
| C25 | C02 | C09 | C10 | 42.1° | 174.3° |
| C25 | C02 | C09 | O24 | 161.0° | 54.3° |
| C25 | C02 | C01 | H012 | 180.0° | 173.6° |
| C25 | C02 | C01 | H013 | 60.0° | 53.6° |
| C25 | C02 | C01 | H011 | 60.0° | 66.4° |
| C25 | C02 | C03 | H032 | 164.0° | 180.0° |
| C25 | C02 | C03 | H031 | 75.4° | 60.0° |
| C25 | C02 | C09 | H091 | 78.6° | 65.7° |
| C02 | C25 | H251 | H253 | 120.0° | 119.9° |
| C02 | C25 | H251 | H252 | 120.0° | 120.0° |
| C02 | C25 | H253 | H252 | 120.0° | 120.0° |
| C03 | C02 | C01 | C09 | 120.5° | 120.1° |
| C03 | C02 | C09 | C10 | 82.6° | 54.3° |
| C03 | C02 | C09 | O24 | 36.3° | 65.7° |
| C03 | C02 | C01 | H012 | 60.4° | 53.6° |
| C03 | C02 | C01 | H013 | 179.6° | 66.4° |
| C03 | C02 | C01 | H011 | 59.7° | 173.6° |
| C02 | C03 | H032 | H031 | 120.8° | 120.0° |
| C03 | C02 | C09 | H091 | 156.7° | 174.3° |
| C03 | C02 | C25 | H251 | 180.0° | 56.6° |
| C03 | C02 | C25 | H253 | 60.0° | 63.4° |
| C03 | C02 | C25 | H252 | 60.0° | 176.6° |
| C01 | C02 | C09 | C10 | 160.0° | 65.8° |
| C01 | C02 | C09 | O24 | 81.1° | 174.3° |
| 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 | H032 | 46.0° | 60.0° |
| C01 | C02 | C03 | H031 | 166.5° | 180.0° |
| C01 | C02 | C09 | H091 | 39.3° | 54.2° |
| C01 | C02 | C25 | H251 | 62.4° | 63.4° |
| C01 | C02 | C25 | H253 | 177.5° | 176.6° |
| C01 | C02 | C25 | H252 | 57.6° | 56.6° |
| C02 | C09 | C10 | O23 | 32.2° | 111.9° |
| C02 | C09 | C10 | O24 | 120.2° | 120.0° |
| C02 | C09 | C10 | H091 | 120.7° | 120.0° |
| C02 | C09 | O24 | H091 | 119.3° | 120.1° |
| C02 | C09 | C10 | N11 | 148.9° | 68.2° |
| C09 | C02 | C01 | H012 | 60.1° | 66.5° |
| C09 | C02 | C01 | H013 | 59.9° | 173.5° |
| C09 | C02 | C01 | H011 | 179.8° | 53.5° |
| C09 | C02 | C03 | H032 | 71.0° | 60.0° |
| C09 | C02 | C03 | H031 | 49.6° | 59.9° |
| C09 | C02 | C25 | H251 | 54.5° | 176.6° |
| C09 | C02 | C25 | H253 | 65.5° | 56.6° |
| C09 | C02 | C25 | H252 | 174.5° | 63.4° |
| C02 | C09 | O24 | H241 | 180.0° | 59.9° |
| O23 | C10 | C09 | N11 | 178.9° | 180.0° |
| O23 | C10 | C09 | O24 | 88.0° | 8.1° |
| O23 | C10 | N11 | C12 | 179.6° | 4.4° |
| O23 | C10 | C09 | H091 | 152.9° | 128.1° |
| O23 | C10 | N11 | H111 | 0.4° | 175.6° |
| C10 | C09 | O24 | H091 | 117.8° | 120.0° |
| C09 | C10 | N11 | C12 | 0.7° | 175.6° |
| C09 | C10 | N11 | H111 | 179.3° | 4.4° |
| C10 | C09 | O24 | H241 | 57.1° | 60.0° |
| O24 | C09 | C10 | N11 | 90.8° | 171.8° |
| C10 | N11 | C12 | H111 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 167.0° | 180.0° |
| N11 | C10 | C09 | H091 | 28.2° | 51.8° |
| C10 | N11 | C12 | H122 | 72.7° | 60.0° |
| C10 | N11 | C12 | H121 | 46.7° | 60.0° |
| N11 | C12 | C13 | H122 | 120.3° | 120.0° |
| N11 | C12 | C13 | H121 | 120.3° | 120.0° |
| N11 | C12 | C13 | C14 | 123.3° | 180.0° |
| N11 | C12 | H122 | H121 | 119.0° | 120.0° |
| N11 | C12 | C13 | H131 | 115.5° | 60.0° |
| N11 | C12 | C13 | H132 | 2.1° | 60.0° |
| C12 | C13 | C14 | H131 | 121.2° | 120.0° |
| C12 | C13 | C14 | H132 | 121.2° | 120.0° |
| C12 | C13 | C14 | O22 | 100.1° | 0.0° |
| C12 | C13 | C14 | N15 | 79.9° | 180.0° |
| C13 | C12 | H122 | H121 | 119.1° | 120.0° |
| C12 | C13 | H131 | H132 | 116.2° | 120.0° |
| C13 | C12 | N11 | H111 | 13.0° | 0.0° |
| C13 | C14 | O22 | N15 | 180.0° | 180.0° |
| C13 | C14 | N15 | C16 | 179.9° | 180.0° |
| C14 | C13 | C12 | H122 | 2.9° | 60.0° |
| C14 | C13 | C12 | H121 | 116.4° | 60.0° |
| C14 | C13 | H131 | H132 | 116.3° | 120.0° |
| C13 | C14 | N15 | H151 | 0.1° | 0.0° |
| O22 | C14 | N15 | C16 | 0.1° | 0.0° |
| O22 | C14 | C13 | H131 | 138.7° | 120.0° |
| O22 | C14 | C13 | H132 | 21.1° | 120.0° |
| O22 | C14 | N15 | H151 | 179.9° | 180.0° |
| C14 | N15 | C16 | H151 | 180.0° | 180.0° |
| C14 | N15 | C16 | C17 | 132.0° | 180.0° |
| N15 | C14 | C13 | H131 | 41.3° | 60.0° |
| N15 | C14 | C13 | H132 | 158.9° | 60.0° |
| C14 | N15 | C16 | H162 | 11.9° | 60.0° |
| C14 | N15 | C16 | H161 | 107.8° | 60.0° |
| N15 | C16 | C17 | H162 | 120.1° | 120.0° |
| N15 | C16 | C17 | H161 | 120.1° | 120.0° |
| N15 | C16 | C17 | S18 | 91.0° | 180.0° |
| N15 | C16 | H162 | H161 | 119.6° | 120.1° |
| N15 | C16 | C17 | H172 | 149.2° | 60.0° |
| N15 | C16 | C17 | H171 | 28.9° | 60.0° |
| C16 | C17 | S18 | H172 | 119.9° | 120.0° |
| C16 | C17 | S18 | H171 | 119.9° | 120.0° |
| C16 | C17 | S18 | C19 | 130.2° | 180.0° |
| C17 | C16 | H162 | H161 | 119.5° | 120.0° |
| C16 | C17 | H172 | H171 | 120.4° | 120.0° |
| C17 | C16 | N15 | H151 | 47.9° | 0.0° |
| C17 | S18 | C19 | C20 | 65.9° | 180.0° |
| S18 | C17 | C16 | H162 | 29.2° | 60.0° |
| S18 | C17 | C16 | H161 | 148.9° | 60.0° |
| S18 | C17 | H172 | H171 | 120.4° | 120.0° |
| C17 | S18 | C19 | H191 | 54.1° | 60.0° |
| C17 | S18 | C19 | H192 | 174.2° | 60.0° |
| S18 | C19 | C20 | O21 | 175.4° | 180.0° |
| S18 | C19 | C20 | H191 | 119.9° | 120.0° |
| S18 | C19 | C20 | H192 | 119.9° | 120.0° |
| C19 | S18 | C17 | H172 | 10.4° | 60.0° |
| C19 | S18 | C17 | H171 | 109.9° | 60.0° |
| S18 | C19 | H191 | H192 | 120.2° | 120.0° |
| S18 | C19 | C20 | H202 | 55.8° | 60.0° |
| S18 | C19 | C20 | H201 | 65.0° | 60.0° |
| O21 | C20 | C19 | H202 | 119.6° | 120.0° |
| O21 | C20 | C19 | H201 | 119.6° | 120.0° |
| O21 | C20 | C19 | H191 | 55.5° | 60.0° |
| O21 | C20 | C19 | H192 | 64.7° | 60.0° |
| O21 | C20 | H202 | H201 | 121.1° | 120.1° |
| C20 | C19 | H191 | H192 | 120.2° | 120.0° |
| C19 | C20 | H202 | H201 | 121.1° | 120.0° |
| C19 | C20 | O21 | H211 | 180.0° | 180.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H091 | C09 | O24 | H241 | 60.7° | 180.0° |
| H122 | C12 | C13 | H131 | 124.1° | 60.0° |
| H122 | C12 | C13 | H132 | 118.3° | 180.0° |
| H122 | C12 | N11 | H111 | 107.3° | 120.0° |
| H121 | C12 | C13 | H131 | 4.8° | 180.0° |
| H121 | C12 | C13 | H132 | 122.4° | 60.0° |
| H121 | C12 | N11 | H111 | 133.3° | 120.0° |
| H162 | C16 | C17 | H172 | 90.7° | 60.0° |
| H162 | C16 | C17 | H171 | 149.1° | 180.0° |
| H162 | C16 | N15 | H151 | 168.1° | 120.0° |
| H161 | C16 | C17 | H172 | 29.1° | 180.0° |
| H161 | C16 | C17 | H171 | 91.2° | 60.0° |
| H161 | C16 | N15 | H151 | 72.2° | 120.0° |
| H191 | C19 | C20 | H202 | 64.1° | 60.0° |
| H191 | C19 | C20 | H201 | 175.1° | 180.0° |
| H192 | C19 | C20 | H202 | 175.7° | 180.0° |
| H192 | C19 | C20 | H201 | 55.0° | 60.0° |
| H202 | C20 | O21 | H211 | 60.4° | 60.0° |
| H201 | C20 | O21 | H211 | 60.3° | 60.0° |
| H251 | C25 | H253 | H252 | 120.0° | 120.0° |
| H1 | O06 | P05 | O1 | 134.6° | 59.9° |
