OKS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.47Å | 1.54Å | |
| C02 | C03 | sing | 1.53Å | 1.57Å | |
| C04 | C03 | sing | 1.53Å | 1.57Å | |
| C04 | C05 | sing | 1.53Å | 1.56Å | |
| C06 | C05 | sing | 1.53Å | 1.58Å | |
| C06 | C07 | sing | 1.53Å | 1.56Å | |
| C07 | C08 | sing | 1.53Å | 1.55Å | |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| N10 | C09 | sing | 1.35Å | 1.37Å | |
| N10 | O11 | sing | 1.42Å | 1.42Å | |
| C09 | O12 | doub | 1.21Å | 1.28Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| N01 | H15 | sing | 1.01Å | 1.00Å | |
| N01 | H16 | sing | 1.01Å | 1.00Å | |
| N10 | H18 | sing | 0.97Å | 1.00Å | |
| O11 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 113.4° | 109.4° |
| N01 | C02 | H1 | 108.5° | 109.5° |
| N01 | C02 | H2 | 108.5° | 109.5° |
| C02 | N01 | H15 | 109.5° | 111.0° |
| C02 | N01 | H16 | 109.5° | 111.0° |
| C02 | C03 | C04 | 112.3° | 109.5° |
| C03 | C02 | H1 | 108.5° | 109.5° |
| C03 | C02 | H2 | 108.5° | 109.5° |
| C02 | C03 | H3 | 108.8° | 109.5° |
| C02 | C03 | H4 | 108.8° | 109.5° |
| C03 | C04 | C05 | 115.0° | 109.5° |
| C04 | C03 | H3 | 108.8° | 109.4° |
| C04 | C03 | H4 | 108.8° | 109.4° |
| C03 | C04 | H5 | 108.0° | 109.4° |
| C03 | C04 | H6 | 108.1° | 109.5° |
| C04 | C05 | C06 | 114.8° | 109.5° |
| C05 | C04 | H5 | 108.1° | 109.5° |
| C05 | C04 | H6 | 108.0° | 109.4° |
| C04 | C05 | H7 | 108.1° | 109.5° |
| C04 | C05 | H8 | 108.1° | 109.5° |
| C05 | C06 | C07 | 115.0° | 109.5° |
| C06 | C05 | H7 | 108.1° | 109.5° |
| C06 | C05 | H8 | 108.1° | 109.4° |
| C05 | C06 | H9 | 108.1° | 109.5° |
| C05 | C06 | H10 | 108.1° | 109.5° |
| C06 | C07 | C08 | 113.9° | 109.5° |
| C07 | C06 | H9 | 108.1° | 109.5° |
| C07 | C06 | H10 | 108.0° | 109.5° |
| C06 | C07 | H11 | 108.3° | 109.5° |
| C06 | C07 | H12 | 108.4° | 109.5° |
| C07 | C08 | C09 | 118.3° | 109.5° |
| C08 | C07 | H11 | 108.4° | 109.4° |
| C08 | C07 | H12 | 108.3° | 109.4° |
| C07 | C08 | H13 | 107.2° | 109.4° |
| C07 | C08 | H14 | 107.2° | 109.5° |
| C08 | C09 | N10 | 123.4° | 120.0° |
| C08 | C09 | O12 | 116.1° | 120.0° |
| C09 | C08 | H13 | 107.2° | 109.5° |
| C09 | C08 | H14 | 107.2° | 109.5° |
| C09 | N10 | O11 | 117.9° | 120.0° |
| N10 | C09 | O12 | 120.5° | 120.0° |
| C09 | N10 | H18 | 121.1° | 120.0° |
| O11 | N10 | H18 | 121.1° | 120.0° |
| N10 | O11 | H19 | 109.5° | 114.0° |
| H1 | C02 | H2 | 109.4° | 109.5° |
| H3 | C03 | H4 | 109.4° | 109.5° |
| H5 | C04 | H6 | 109.5° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.5° |
| H9 | C06 | H10 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.5° | 109.5° |
| H13 | C08 | H14 | 109.5° | 109.5° |
| H15 | N01 | H16 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H1 | 120.6° | 120.0° |
| N01 | C02 | C03 | H2 | 120.6° | 120.0° |
| N01 | C02 | C03 | C04 | 165.4° | 179.9° |
| N01 | C02 | H1 | H2 | 118.2° | 120.0° |
| N01 | C02 | C03 | H3 | 44.9° | 60.0° |
| N01 | C02 | C03 | H4 | 74.2° | 60.1° |
| C02 | N01 | H15 | H16 | 120.0° | 124.0° |
| C02 | C03 | C04 | H3 | 120.4° | 120.0° |
| C02 | C03 | C04 | H4 | 120.4° | 120.0° |
| C02 | C03 | C04 | C05 | 144.8° | 180.0° |
| C03 | C02 | H1 | H2 | 118.2° | 120.0° |
| C02 | C03 | H3 | H4 | 118.7° | 120.1° |
| C02 | C03 | C04 | H5 | 94.4° | 60.0° |
| C02 | C03 | C04 | H6 | 24.0° | 60.0° |
| C03 | C02 | N01 | H15 | 180.0° | 56.0° |
| C03 | C02 | N01 | H16 | 60.0° | 179.9° |
| C03 | C04 | C05 | H5 | 120.8° | 120.0° |
| C03 | C04 | C05 | H6 | 120.8° | 120.0° |
| C03 | C04 | C05 | C06 | 106.6° | 180.0° |
| C04 | C03 | C02 | H1 | 74.1° | 60.0° |
| C04 | C03 | C02 | H2 | 44.8° | 60.0° |
| C04 | C03 | H3 | H4 | 118.7° | 120.0° |
| C03 | C04 | H5 | H6 | 117.5° | 120.0° |
| C03 | C04 | C05 | H7 | 14.2° | 60.0° |
| C03 | C04 | C05 | H8 | 132.6° | 60.0° |
| C04 | C05 | C06 | H7 | 120.8° | 120.0° |
| C04 | C05 | C06 | H8 | 120.8° | 120.0° |
| C04 | C05 | C06 | C07 | 161.3° | 180.0° |
| C05 | C04 | C03 | H3 | 24.4° | 60.0° |
| C05 | C04 | C03 | H4 | 94.7° | 60.0° |
| C05 | C04 | H5 | H6 | 117.5° | 120.0° |
| C04 | C05 | H7 | H8 | 117.5° | 120.0° |
| C04 | C05 | C06 | H9 | 40.4° | 60.0° |
| C04 | C05 | C06 | H10 | 77.9° | 60.0° |
| C05 | C06 | C07 | H9 | 120.8° | 120.0° |
| C05 | C06 | C07 | H10 | 120.8° | 120.0° |
| C05 | C06 | C07 | C08 | 117.2° | 180.0° |
| C06 | C05 | C04 | H5 | 132.6° | 60.0° |
| C06 | C05 | C04 | H6 | 14.2° | 60.0° |
| C06 | C05 | H7 | H8 | 117.6° | 119.9° |
| C05 | C06 | H9 | H10 | 117.5° | 120.0° |
| C05 | C06 | C07 | H11 | 3.5° | 60.0° |
| C05 | C06 | C07 | H12 | 122.2° | 60.0° |
| C06 | C07 | C08 | H11 | 120.7° | 120.0° |
| C06 | C07 | C08 | H12 | 120.7° | 120.0° |
| C06 | C07 | C08 | C09 | 165.7° | 180.0° |
| C07 | C06 | C05 | H7 | 78.0° | 60.0° |
| C07 | C06 | C05 | H8 | 40.5° | 60.0° |
| C07 | C06 | H9 | H10 | 117.5° | 120.0° |
| C06 | C07 | H11 | H12 | 118.0° | 120.1° |
| C06 | C07 | C08 | H13 | 73.1° | 60.0° |
| C06 | C07 | C08 | H14 | 44.4° | 60.0° |
| C07 | C08 | C09 | H13 | 121.3° | 120.0° |
| C07 | C08 | C09 | H14 | 121.3° | 120.0° |
| C07 | C08 | C09 | N10 | 79.4° | 180.0° |
| C07 | C08 | C09 | O12 | 100.6° | 0.0° |
| C08 | C07 | C06 | H9 | 122.0° | 60.0° |
| C08 | C07 | C06 | H10 | 3.6° | 60.0° |
| C08 | C07 | H11 | H12 | 118.0° | 120.0° |
| C07 | C08 | H13 | H14 | 116.0° | 120.0° |
| C08 | C09 | N10 | O12 | 179.9° | 180.0° |
| C08 | C09 | N10 | O11 | 179.3° | 180.0° |
| C09 | C08 | C07 | H11 | 45.0° | 60.0° |
| C09 | C08 | C07 | H12 | 73.6° | 60.0° |
| C09 | C08 | H13 | H14 | 116.0° | 120.0° |
| C08 | C09 | N10 | H18 | 0.7° | 0.0° |
| C09 | N10 | O11 | H18 | 180.0° | 180.0° |
| N10 | C09 | C08 | H13 | 41.9° | 60.0° |
| N10 | C09 | C08 | H14 | 159.3° | 60.0° |
| C09 | N10 | O11 | H19 | 0.3° | 180.0° |
| O11 | N10 | C09 | O12 | 0.7° | 0.0° |
| O12 | C09 | C08 | H13 | 138.2° | 120.0° |
| O12 | C09 | C08 | H14 | 20.7° | 120.0° |
| O12 | C09 | N10 | H18 | 179.2° | 180.0° |
| H1 | C02 | C03 | H3 | 165.5° | 60.0° |
| H1 | C02 | C03 | H4 | 46.4° | 180.0° |
| H1 | C02 | N01 | H15 | 59.4° | 63.9° |
| H1 | C02 | N01 | H16 | 60.6° | 60.1° |
| H2 | C02 | C03 | H3 | 75.7° | 180.0° |
| H2 | C02 | C03 | H4 | 165.2° | 60.0° |
| H2 | C02 | N01 | H15 | 59.4° | 176.1° |
| H2 | C02 | N01 | H16 | 179.4° | 59.9° |
| H3 | C03 | C04 | H5 | 145.2° | 180.0° |
| H3 | C03 | C04 | H6 | 96.4° | 60.0° |
| H4 | C03 | C04 | H5 | 26.1° | 60.0° |
| H4 | C03 | C04 | H6 | 144.5° | 180.0° |
| H5 | C04 | C05 | H7 | 106.6° | 180.0° |
| H5 | C04 | C05 | H8 | 11.9° | 60.0° |
| H6 | C04 | C05 | H7 | 135.0° | 60.0° |
| H6 | C04 | C05 | H8 | 106.6° | 180.0° |
| H7 | C05 | C06 | H9 | 161.2° | 180.0° |
| H7 | C05 | C06 | H10 | 42.8° | 60.0° |
| H8 | C05 | C06 | H9 | 80.3° | 60.0° |
| H8 | C05 | C06 | H10 | 161.3° | 180.0° |
| H9 | C06 | C07 | H11 | 117.3° | 180.0° |
| H9 | C06 | C07 | H12 | 1.3° | 60.0° |
| H10 | C06 | C07 | H11 | 124.3° | 60.0° |
| H10 | C06 | C07 | H12 | 117.0° | 180.0° |
| H11 | C07 | C08 | H13 | 166.3° | 180.0° |
| H11 | C07 | C08 | H14 | 76.3° | 60.0° |
| H12 | C07 | C08 | H13 | 47.6° | 60.0° |
| H12 | C07 | C08 | H14 | 165.1° | 180.0° |
| H18 | N10 | O11 | H19 | 179.6° | 0.0° |
