1I1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | P19 | doub | 1.48Å | 1.51Å | |
| O21 | P19 | sing | 1.61Å | 1.51Å | |
| O22 | P19 | sing | 1.61Å | 1.51Å | |
| P19 | N18 | sing | 1.64Å | 1.71Å | |
| O16 | C15 | sing | 1.43Å | 1.40Å | |
| N18 | C17 | sing | 1.35Å | 1.46Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| N13 | C12 | sing | 1.47Å | 1.46Å | |
| N13 | C14 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C14 | C17 | sing | 1.51Å | 1.54Å | |
| C17 | O23 | doub | 1.21Å | 1.18Å | |
| C11 | N10 | sing | 1.46Å | 1.45Å | |
| N05 | C06 | doub | 1.33Å | 1.34Å | Aromatic |
| N05 | C04 | sing | 1.32Å | 1.32Å | Aromatic |
| N10 | C06 | sing | 1.37Å | 1.34Å | Aromatic |
| N10 | C09 | sing | 1.36Å | 1.32Å | Aromatic |
| C06 | C07 | sing | 1.41Å | 1.38Å | Aromatic |
| C04 | N03 | doub | 1.32Å | 1.33Å | Aromatic |
| C09 | N08 | doub | 1.30Å | 1.32Å | Aromatic |
| N03 | C02 | sing | 1.33Å | 1.32Å | Aromatic |
| C07 | N08 | sing | 1.35Å | 1.34Å | Aromatic |
| C07 | C02 | doub | 1.41Å | 1.41Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.45Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C09 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| N01 | H10 | sing | 0.97Å | 1.00Å | |
| N01 | H11 | sing | 0.97Å | 1.00Å | |
| N13 | H12 | sing | 1.01Å | 1.00Å | |
| N18 | H14 | sing | 0.97Å | 1.00Å | |
| O16 | H15 | sing | 0.97Å | 0.95Å | |
| O21 | H16 | sing | 0.97Å | 0.95Å | |
| O22 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | P19 | O21 | 108.8° | 109.5° |
| O20 | P19 | O22 | 109.0° | 109.5° |
| O20 | P19 | N18 | 109.2° | 109.5° |
| O21 | P19 | O22 | 110.0° | 109.4° |
| O21 | P19 | N18 | 109.0° | 109.5° |
| P19 | O21 | H16 | 109.5° | 114.0° |
| O22 | P19 | N18 | 110.8° | 109.5° |
| P19 | O22 | H17 | 109.5° | 114.0° |
| P19 | N18 | C17 | 125.5° | 120.0° |
| P19 | N18 | H14 | 117.3° | 120.0° |
| O16 | C15 | C14 | 110.0° | 109.5° |
| O16 | C15 | H8 | 109.4° | 109.5° |
| O16 | C15 | H9 | 109.3° | 109.5° |
| C15 | O16 | H15 | 109.5° | 114.0° |
| N18 | C17 | C14 | 124.0° | 120.0° |
| N18 | C17 | O23 | 117.9° | 120.0° |
| C17 | N18 | H14 | 117.2° | 120.0° |
| C15 | C14 | N13 | 111.6° | 109.5° |
| C15 | C14 | C17 | 110.8° | 109.4° |
| C15 | C14 | H7 | 107.7° | 109.5° |
| C14 | C15 | H8 | 109.3° | 109.5° |
| C14 | C15 | H9 | 109.4° | 109.4° |
| C12 | N13 | C14 | 110.6° | 111.0° |
| N13 | C12 | C11 | 111.2° | 109.5° |
| N13 | C12 | H5 | 109.0° | 109.4° |
| N13 | C12 | H6 | 109.0° | 109.5° |
| C12 | N13 | H12 | 109.2° | 111.0° |
| N13 | C14 | C17 | 110.2° | 109.5° |
| N13 | C14 | H7 | 108.7° | 109.5° |
| C14 | N13 | H12 | 109.2° | 111.0° |
| C12 | C11 | N10 | 110.8° | 109.5° |
| C12 | C11 | H3 | 109.2° | 109.4° |
| C12 | C11 | H4 | 109.1° | 109.4° |
| C11 | C12 | H5 | 109.0° | 109.5° |
| C11 | C12 | H6 | 109.0° | 109.5° |
| C14 | C17 | O23 | 118.1° | 120.0° |
| C17 | C14 | H7 | 107.7° | 109.4° |
| C11 | N10 | C06 | 125.9° | 126.3° |
| C11 | N10 | C09 | 125.3° | 126.3° |
| N10 | C11 | H3 | 109.1° | 109.5° |
| N10 | C11 | H4 | 109.1° | 109.5° |
| C06 | N05 | C04 | 121.2° | 120.6° |
| N05 | C06 | N10 | 134.8° | 134.9° |
| N05 | C06 | C07 | 118.7° | 119.1° |
| N05 | C04 | N03 | 121.8° | 122.4° |
| N05 | C04 | H1 | 119.1° | 118.8° |
| C06 | N10 | C09 | 108.8° | 107.4° |
| N10 | C06 | C07 | 106.6° | 106.0° |
| N10 | C09 | N08 | 109.2° | 110.0° |
| N10 | C09 | H2 | 125.4° | 124.9° |
| C06 | C07 | N08 | 107.0° | 107.1° |
| C06 | C07 | C02 | 118.5° | 118.1° |
| C04 | N03 | C02 | 120.6° | 121.2° |
| N03 | C04 | H1 | 119.1° | 118.8° |
| C09 | N08 | C07 | 108.5° | 109.5° |
| N08 | C09 | H2 | 125.4° | 125.1° |
| N03 | C02 | C07 | 119.3° | 118.5° |
| N03 | C02 | N01 | 120.5° | 120.8° |
| N08 | C07 | C02 | 134.6° | 134.7° |
| C07 | C02 | N01 | 120.2° | 120.7° |
| C02 | N01 | H10 | 109.5° | 120.0° |
| C02 | N01 | H11 | 109.5° | 120.0° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H10 | N01 | H11 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | P19 | O21 | O22 | 119.3° | 120.0° |
| O20 | P19 | O21 | N18 | 119.0° | 120.0° |
| O20 | P19 | O22 | N18 | 120.2° | 120.0° |
| O20 | P19 | N18 | C17 | 163.2° | 180.0° |
| O20 | P19 | N18 | H14 | 16.7° | 0.0° |
| O20 | P19 | O21 | H16 | 0.0° | 60.0° |
| O20 | P19 | O22 | H17 | 0.0° | 180.0° |
| O21 | P19 | O22 | N18 | 120.6° | 120.0° |
| O21 | P19 | N18 | C17 | 78.0° | 60.0° |
| O21 | P19 | N18 | H14 | 102.0° | 120.0° |
| O21 | P19 | O22 | H17 | 119.2° | 60.0° |
| O22 | P19 | N18 | C17 | 43.2° | 60.0° |
| O22 | P19 | N18 | H14 | 136.8° | 120.0° |
| O22 | P19 | O21 | H16 | 119.3° | 60.0° |
| P19 | N18 | C17 | H14 | 180.0° | 180.0° |
| P19 | N18 | C17 | C14 | 0.3° | 180.0° |
| P19 | N18 | C17 | O23 | 180.0° | 0.1° |
| N18 | P19 | O21 | H16 | 119.0° | 180.0° |
| N18 | P19 | O22 | H17 | 120.2° | 60.0° |
| O16 | C15 | C14 | H8 | 120.1° | 120.1° |
| O16 | C15 | C14 | H9 | 120.1° | 120.0° |
| O16 | C15 | C14 | N13 | 3.5° | 65.0° |
| O16 | C15 | C14 | C17 | 119.8° | 55.0° |
| O16 | C15 | C14 | H7 | 122.7° | 174.9° |
| O16 | C15 | H8 | H9 | 119.8° | 120.0° |
| N18 | C17 | C14 | C15 | 68.0° | 60.0° |
| N18 | C17 | C14 | N13 | 56.1° | 179.9° |
| N18 | C17 | C14 | O23 | 179.8° | 179.9° |
| N18 | C17 | C14 | H7 | 174.5° | 59.9° |
| C15 | C14 | N13 | C12 | 87.2° | 85.0° |
| C15 | C14 | N13 | C17 | 123.6° | 120.0° |
| C15 | C14 | N13 | H7 | 118.7° | 120.1° |
| C15 | C14 | C17 | H7 | 117.6° | 120.0° |
| C15 | C14 | C17 | O23 | 112.3° | 120.0° |
| C14 | C15 | H8 | H9 | 119.8° | 120.0° |
| C15 | C14 | N13 | H12 | 33.0° | 38.9° |
| C14 | C15 | O16 | H15 | 180.0° | 180.0° |
| C12 | N13 | C14 | H12 | 120.2° | 123.9° |
| N13 | C12 | C11 | H5 | 120.2° | 120.0° |
| N13 | C12 | C11 | H6 | 120.3° | 120.0° |
| C12 | N13 | C14 | C17 | 149.2° | 155.0° |
| N13 | C12 | C11 | N10 | 92.1° | 180.0° |
| N13 | C12 | C11 | H3 | 147.7° | 59.9° |
| N13 | C12 | C11 | H4 | 28.0° | 60.0° |
| N13 | C12 | H5 | H6 | 119.2° | 120.0° |
| C12 | N13 | C14 | H7 | 31.5° | 35.1° |
| C14 | N13 | C12 | C11 | 50.1° | 180.0° |
| N13 | C14 | C17 | H7 | 118.4° | 120.0° |
| N13 | C14 | C17 | O23 | 123.7° | 0.0° |
| C14 | N13 | C12 | H5 | 170.3° | 60.0° |
| C14 | N13 | C12 | H6 | 70.2° | 60.0° |
| N13 | C14 | C15 | H8 | 116.6° | 174.9° |
| N13 | C14 | C15 | H9 | 123.5° | 55.0° |
| C12 | C11 | N10 | H3 | 120.2° | 120.0° |
| C12 | C11 | N10 | H4 | 120.2° | 120.0° |
| C12 | C11 | N10 | C06 | 84.8° | 85.0° |
| C12 | C11 | N10 | C09 | 95.3° | 95.0° |
| C12 | C11 | H3 | H4 | 119.4° | 119.9° |
| C11 | C12 | H5 | H6 | 119.2° | 120.0° |
| C11 | C12 | N13 | H12 | 170.3° | 56.1° |
| C17 | C14 | C15 | H8 | 120.1° | 65.0° |
| C17 | C14 | C15 | H9 | 0.3° | 175.0° |
| C17 | C14 | N13 | H12 | 90.6° | 81.1° |
| C14 | C17 | N18 | H14 | 179.7° | 0.1° |
| O23 | C17 | C14 | H7 | 5.3° | 120.0° |
| O23 | C17 | N18 | H14 | 0.1° | 180.0° |
| C11 | N10 | C06 | N05 | 0.1° | 0.0° |
| C11 | N10 | C06 | C09 | 179.9° | 180.0° |
| C11 | N10 | C06 | C07 | 180.0° | 180.0° |
| C11 | N10 | C09 | N08 | 180.0° | 180.0° |
| C11 | N10 | C09 | H2 | 0.0° | 0.0° |
| N10 | C11 | H3 | H4 | 119.3° | 120.0° |
| N10 | C11 | C12 | H5 | 28.1° | 60.0° |
| N10 | C11 | C12 | H6 | 147.6° | 60.0° |
| N05 | C06 | N10 | C07 | 179.9° | 179.9° |
| N05 | C06 | N10 | C09 | 179.9° | 179.9° |
| C06 | N05 | C04 | N03 | 0.0° | 0.2° |
| N05 | C06 | C07 | N08 | 180.0° | 180.0° |
| N05 | C06 | C07 | C02 | 0.1° | 0.1° |
| C06 | N05 | C04 | H1 | 180.0° | 179.7° |
| C04 | N05 | C06 | N10 | 179.9° | 179.7° |
| C04 | N05 | C06 | C07 | 0.0° | 0.2° |
| N05 | C04 | N03 | H1 | 180.0° | 179.9° |
| N05 | C04 | N03 | C02 | 0.0° | 0.1° |
| C06 | N10 | C09 | N08 | 0.0° | 0.0° |
| N10 | C06 | C07 | N08 | 0.1° | 0.0° |
| N10 | C06 | C07 | C02 | 180.0° | 180.0° |
| C06 | N10 | C09 | H2 | 179.9° | 179.9° |
| C06 | N10 | C11 | H3 | 35.4° | 35.0° |
| C06 | N10 | C11 | H4 | 155.0° | 155.0° |
| C09 | N10 | C06 | C07 | 0.1° | 0.0° |
| N10 | C09 | N08 | H2 | 180.0° | 179.9° |
| N10 | C09 | N08 | C07 | 0.0° | 0.0° |
| C09 | N10 | C11 | H3 | 144.5° | 145.0° |
| C09 | N10 | C11 | H4 | 24.9° | 25.0° |
| C06 | C07 | N08 | C09 | 0.1° | 0.0° |
| C06 | C07 | C02 | N03 | 0.1° | 0.3° |
| C06 | C07 | N08 | C02 | 179.9° | 179.9° |
| C06 | C07 | C02 | N01 | 180.0° | 180.0° |
| C04 | N03 | C02 | C07 | 0.0° | 0.3° |
| C04 | N03 | C02 | N01 | 180.0° | 180.0° |
| C09 | N08 | C07 | C02 | 180.0° | 179.9° |
| N03 | C02 | C07 | N08 | 180.0° | 179.7° |
| N03 | C02 | C07 | N01 | 180.0° | 179.7° |
| C02 | N03 | C04 | H1 | 180.0° | 180.0° |
| N03 | C02 | N01 | H10 | 0.0° | 179.7° |
| N03 | C02 | N01 | H11 | 120.0° | 0.4° |
| N08 | C07 | C02 | N01 | 0.0° | 0.1° |
| C07 | N08 | C09 | H2 | 180.0° | 179.9° |
| C07 | C02 | N01 | H10 | 179.9° | 0.0° |
| C07 | C02 | N01 | H11 | 60.0° | 180.0° |
| C02 | N01 | H10 | H11 | 120.0° | 180.0° |
| H3 | C11 | C12 | H5 | 92.1° | 60.0° |
| H3 | C11 | C12 | H6 | 27.4° | 180.0° |
| H4 | C11 | C12 | H5 | 148.3° | 180.0° |
| H4 | C11 | C12 | H6 | 92.2° | 60.0° |
| H5 | C12 | N13 | H12 | 69.5° | 176.1° |
| H6 | C12 | N13 | H12 | 50.0° | 63.9° |
| H7 | C14 | C15 | H8 | 2.6° | 54.9° |
| H7 | C14 | C15 | H9 | 117.2° | 65.1° |
| H7 | C14 | N13 | H12 | 151.6° | 159.0° |
| H8 | C15 | O16 | H15 | 59.9° | 60.0° |
| H9 | C15 | O16 | H15 | 59.9° | 60.0° |
