KEA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | P06 | doub | 1.48Å | 1.53Å | |
| O08 | P06 | sing | 1.61Å | 1.51Å | |
| P06 | O05 | sing | 1.61Å | 1.79Å | |
| P06 | O09 | sing | 1.61Å | 1.52Å | |
| O05 | C04 | sing | 1.43Å | 1.36Å | |
| C04 | C03 | sing | 1.53Å | 1.57Å | |
| C03 | O10 | sing | 1.44Å | 1.44Å | |
| C03 | C02 | sing | 1.55Å | 1.55Å | |
| O10 | C11 | sing | 1.44Å | 1.38Å | |
| C02 | O01 | sing | 1.43Å | 1.40Å | |
| C02 | C12 | sing | 1.55Å | 1.58Å | |
| C11 | N16 | sing | 1.46Å | 1.61Å | |
| C11 | C12 | sing | 1.54Å | 1.58Å | |
| N16 | C17 | sing | 1.36Å | 1.39Å | |
| N16 | C21 | sing | 1.34Å | 1.49Å | |
| C17 | C18 | doub | 1.35Å | 1.39Å | |
| O22 | C21 | doub | 1.22Å | 1.22Å | |
| C12 | N13 | sing | 1.46Å | 1.50Å | |
| C21 | N20 | sing | 1.33Å | 1.44Å | |
| C18 | C19 | sing | 1.41Å | 1.47Å | |
| N20 | C19 | doub | 1.33Å | 1.35Å | |
| C19 | N23 | sing | 1.38Å | 1.41Å | |
| N13 | N14 | doub | 1.12Å | 1.34Å | |
| N14 | N15 | doub | 1.12Å | 1.17Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| N23 | H10 | sing | 0.97Å | 1.00Å | |
| N23 | H11 | sing | 0.97Å | 1.00Å | |
| O01 | H12 | sing | 0.97Å | 0.95Å | |
| O08 | H13 | sing | 0.97Å | 0.95Å | |
| O09 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | P06 | O08 | 115.7° | 109.5° |
| O07 | P06 | O05 | 103.2° | 109.5° |
| O07 | P06 | O09 | 109.3° | 109.5° |
| O08 | P06 | O05 | 109.6° | 109.5° |
| O08 | P06 | O09 | 114.9° | 109.5° |
| P06 | O08 | H13 | 109.5° | 114.0° |
| O05 | P06 | O09 | 102.7° | 109.4° |
| P06 | O05 | C04 | 126.9° | 123.0° |
| P06 | O09 | H14 | 109.5° | 113.9° |
| O05 | C04 | C03 | 111.2° | 109.4° |
| O05 | C04 | H3 | 109.0° | 109.5° |
| O05 | C04 | H4 | 109.0° | 109.5° |
| C04 | C03 | O10 | 112.3° | 110.4° |
| C04 | C03 | C02 | 108.9° | 110.4° |
| C04 | C03 | H2 | 109.2° | 110.4° |
| C03 | C04 | H3 | 109.0° | 109.4° |
| C03 | C04 | H4 | 109.0° | 109.4° |
| O10 | C03 | C02 | 106.0° | 104.8° |
| C03 | O10 | C11 | 111.9° | 105.3° |
| O10 | C03 | H2 | 111.0° | 110.4° |
| C03 | C02 | O01 | 109.8° | 110.5° |
| C03 | C02 | C12 | 100.8° | 104.0° |
| C03 | C02 | H1 | 110.1° | 110.6° |
| C02 | C03 | H2 | 109.4° | 110.4° |
| O10 | C11 | N16 | 113.9° | 110.4° |
| O10 | C11 | C12 | 102.0° | 104.8° |
| O10 | C11 | H5 | 110.3° | 110.4° |
| O01 | C02 | C12 | 113.5° | 110.5° |
| O01 | C02 | H1 | 112.4° | 110.5° |
| C02 | O01 | H12 | 109.5° | 114.0° |
| C02 | C12 | C11 | 107.0° | 104.1° |
| C02 | C12 | N13 | 108.2° | 110.5° |
| C12 | C02 | H1 | 109.7° | 110.5° |
| C02 | C12 | H6 | 108.6° | 110.4° |
| N16 | C11 | C12 | 115.2° | 110.4° |
| C11 | N16 | C17 | 125.5° | 119.8° |
| C11 | N16 | C21 | 121.2° | 119.8° |
| N16 | C11 | H5 | 107.4° | 110.3° |
| C11 | C12 | N13 | 114.5° | 110.6° |
| C12 | C11 | H5 | 107.7° | 110.4° |
| C11 | C12 | H6 | 108.7° | 110.5° |
| C17 | N16 | C21 | 113.3° | 120.3° |
| N16 | C17 | C18 | 124.9° | 119.3° |
| N16 | C17 | H7 | 117.6° | 120.3° |
| N16 | C21 | O22 | 117.0° | 119.5° |
| N16 | C21 | N20 | 121.8° | 121.1° |
| C17 | C18 | C19 | 120.7° | 119.0° |
| C18 | C17 | H7 | 117.6° | 120.3° |
| C17 | C18 | H8 | 119.7° | 120.5° |
| O22 | C21 | N20 | 121.2° | 119.4° |
| C12 | N13 | N14 | 117.1° | 120.1° |
| N13 | C12 | H6 | 109.7° | 110.6° |
| C21 | N20 | C19 | 122.4° | 120.7° |
| C18 | C19 | N20 | 116.9° | 119.6° |
| C18 | C19 | N23 | 123.8° | 120.2° |
| C19 | C18 | H8 | 119.6° | 120.5° |
| N20 | C19 | N23 | 119.3° | 120.1° |
| C19 | N23 | H10 | 120.0° | 120.0° |
| C19 | N23 | H11 | 120.0° | 120.0° |
| N13 | N14 | N15 | 179.8° | 179.9° |
| H3 | C04 | H4 | 109.5° | 109.5° |
| H10 | N23 | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | P06 | O08 | O05 | 116.1° | 120.0° |
| O07 | P06 | O08 | O09 | 128.9° | 120.0° |
| O07 | P06 | O05 | O09 | 113.6° | 120.0° |
| O07 | P06 | O05 | C04 | 144.5° | 55.0° |
| O07 | P06 | O08 | H13 | 0.0° | 180.0° |
| O07 | P06 | O09 | H14 | 0.0° | 60.0° |
| O08 | P06 | O05 | O09 | 122.6° | 120.0° |
| O08 | P06 | O05 | C04 | 20.7° | 65.0° |
| O08 | P06 | O09 | H14 | 132.0° | 60.0° |
| P06 | O05 | C04 | C03 | 74.3° | 180.0° |
| P06 | O05 | C04 | H3 | 46.0° | 60.1° |
| P06 | O05 | C04 | H4 | 165.5° | 60.0° |
| O05 | P06 | O08 | H13 | 116.1° | 60.0° |
| O05 | P06 | O09 | H14 | 109.1° | 180.0° |
| O09 | P06 | O05 | C04 | 101.9° | 175.0° |
| O09 | P06 | O08 | H13 | 128.8° | 60.0° |
| O05 | C04 | C03 | H3 | 120.3° | 120.0° |
| O05 | C04 | C03 | H4 | 120.2° | 120.0° |
| O05 | C04 | C03 | O10 | 144.4° | 66.5° |
| O05 | C04 | C03 | C02 | 98.6° | 178.2° |
| O05 | C04 | C03 | H2 | 20.8° | 55.9° |
| O05 | C04 | H3 | H4 | 119.2° | 120.1° |
| C04 | C03 | O10 | C02 | 118.8° | 118.8° |
| C04 | C03 | O10 | H2 | 122.5° | 122.4° |
| C04 | C03 | C02 | H2 | 119.2° | 122.3° |
| C04 | C03 | O10 | C11 | 155.9° | 159.3° |
| C04 | C03 | C02 | O01 | 98.3° | 98.6° |
| C04 | C03 | C02 | C12 | 141.7° | 142.8° |
| C04 | C03 | C02 | H1 | 25.9° | 24.1° |
| C03 | C04 | H3 | H4 | 119.2° | 120.0° |
| O10 | C03 | C02 | H2 | 119.8° | 118.8° |
| O10 | C03 | C02 | O01 | 140.6° | 142.6° |
| O10 | C03 | C02 | C12 | 20.6° | 24.0° |
| C03 | O10 | C11 | N16 | 159.4° | 159.4° |
| C03 | O10 | C11 | C12 | 34.5° | 40.5° |
| O10 | C03 | C02 | H1 | 95.1° | 94.7° |
| O10 | C03 | C04 | H3 | 24.1° | 173.6° |
| O10 | C03 | C04 | H4 | 95.4° | 53.5° |
| C03 | O10 | C11 | H5 | 79.7° | 78.4° |
| C02 | C03 | O10 | C11 | 37.1° | 40.5° |
| C03 | C02 | O01 | C12 | 111.9° | 114.6° |
| C03 | C02 | O01 | H1 | 122.9° | 122.8° |
| C03 | C02 | C12 | H1 | 116.1° | 118.8° |
| C03 | C02 | C12 | C11 | 1.3° | 0.0° |
| C03 | C02 | C12 | N13 | 122.5° | 118.7° |
| C02 | C03 | C04 | H3 | 141.1° | 58.2° |
| C02 | C03 | C04 | H4 | 21.7° | 61.8° |
| C03 | C02 | C12 | H6 | 118.5° | 118.7° |
| C03 | C02 | O01 | H12 | 180.0° | 176.1° |
| O10 | C11 | C12 | C02 | 18.8° | 23.9° |
| O10 | C11 | N16 | C12 | 117.5° | 115.4° |
| O10 | C11 | N16 | H5 | 122.5° | 122.3° |
| O10 | C11 | C12 | H5 | 116.1° | 118.9° |
| O10 | C11 | N16 | C17 | 76.5° | 129.6° |
| O10 | C11 | N16 | C21 | 102.9° | 50.4° |
| O10 | C11 | C12 | N13 | 138.7° | 142.6° |
| C11 | O10 | C03 | H2 | 81.6° | 78.3° |
| O10 | C11 | C12 | H6 | 98.3° | 94.6° |
| O01 | C02 | C12 | H1 | 126.6° | 122.6° |
| O01 | C02 | C12 | C11 | 118.6° | 118.7° |
| O01 | C02 | C12 | N13 | 5.2° | 0.1° |
| O01 | C02 | C03 | H2 | 20.9° | 23.8° |
| O01 | C02 | C12 | H6 | 124.2° | 122.7° |
| C02 | C12 | C11 | N16 | 142.9° | 142.8° |
| C02 | C12 | C11 | N13 | 119.8° | 118.7° |
| C02 | C12 | C11 | H6 | 117.1° | 118.6° |
| C02 | C12 | N13 | H6 | 118.3° | 122.6° |
| C02 | C12 | N13 | N14 | 170.2° | 66.3° |
| C12 | C02 | C03 | H2 | 99.1° | 94.8° |
| C02 | C12 | C11 | H5 | 97.3° | 95.0° |
| C12 | C02 | O01 | H12 | 68.1° | 61.5° |
| N16 | C11 | C12 | H5 | 119.8° | 122.2° |
| C11 | N16 | C17 | C21 | 179.4° | 180.0° |
| C11 | N16 | C17 | C18 | 179.7° | 180.0° |
| C11 | N16 | C21 | O22 | 0.4° | 0.3° |
| N16 | C11 | C12 | N13 | 97.3° | 98.5° |
| C11 | N16 | C21 | N20 | 179.7° | 179.5° |
| N16 | C11 | C12 | H6 | 25.7° | 24.2° |
| C11 | N16 | C17 | H7 | 0.2° | 0.3° |
| C12 | C11 | N16 | C17 | 41.0° | 115.0° |
| C12 | C11 | N16 | C21 | 139.6° | 65.0° |
| C11 | C12 | N13 | H6 | 122.5° | 122.7° |
| C11 | C12 | N13 | N14 | 51.0° | 179.0° |
| C11 | C12 | C02 | H1 | 114.8° | 118.7° |
| N16 | C17 | C18 | H7 | 180.0° | 179.7° |
| C17 | N16 | C21 | O22 | 179.9° | 179.7° |
| C17 | N16 | C21 | N20 | 0.3° | 0.6° |
| N16 | C17 | C18 | C19 | 0.2° | 0.3° |
| C17 | N16 | C11 | H5 | 161.1° | 7.3° |
| N16 | C17 | C18 | H8 | 179.8° | 179.8° |
| C21 | N16 | C17 | C18 | 0.3° | 0.0° |
| N16 | C21 | O22 | N20 | 179.9° | 179.2° |
| N16 | C21 | N20 | C19 | 0.1° | 0.8° |
| C21 | N16 | C11 | H5 | 19.6° | 172.7° |
| C21 | N16 | C17 | H7 | 179.6° | 179.7° |
| C17 | C18 | C19 | H8 | 180.0° | 179.9° |
| C17 | C18 | C19 | N20 | 0.0° | 0.1° |
| C17 | C18 | C19 | N23 | 179.9° | 180.0° |
| O22 | C21 | N20 | C19 | 179.9° | 180.0° |
| C12 | N13 | N14 | N15 | 162.0° | 66.8° |
| N13 | C12 | C02 | H1 | 121.4° | 122.5° |
| N13 | C12 | C11 | H5 | 22.5° | 23.7° |
| C21 | N20 | C19 | C18 | 0.1° | 0.5° |
| C21 | N20 | C19 | N23 | 179.9° | 179.5° |
| C18 | C19 | N20 | N23 | 179.9° | 179.9° |
| C19 | C18 | C17 | H7 | 179.8° | 180.0° |
| C18 | C19 | N23 | H10 | 179.8° | 0.0° |
| C18 | C19 | N23 | H11 | 0.1° | 180.0° |
| N20 | C19 | C18 | H8 | 180.0° | 180.0° |
| N20 | C19 | N23 | H10 | 0.0° | 180.0° |
| N20 | C19 | N23 | H11 | 180.0° | 0.0° |
| N23 | C19 | C18 | H8 | 0.1° | 0.1° |
| C19 | N23 | H10 | H11 | 180.0° | 180.0° |
| N14 | N13 | C12 | H6 | 71.4° | 56.2° |
| H1 | C02 | C03 | H2 | 145.1° | 146.4° |
| H1 | C02 | C12 | H6 | 2.4° | 0.1° |
| H1 | C02 | O01 | H12 | 57.1° | 61.1° |
| H2 | C03 | C04 | H3 | 99.5° | 64.1° |
| H2 | C03 | C04 | H4 | 141.0° | 175.9° |
| H5 | C11 | C12 | H6 | 145.6° | 146.4° |
| H7 | C17 | C18 | H8 | 0.2° | 0.0° |
