XMO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C18 | doub | 1.22Å | 1.17Å | |
| N17 | C18 | sing | 1.33Å | 1.50Å | |
| N17 | C16 | doub | 1.33Å | 1.45Å | |
| C18 | N13 | sing | 1.35Å | 1.49Å | |
| N20 | C16 | sing | 1.38Å | 1.44Å | |
| N20 | O21 | sing | 1.42Å | 1.44Å | |
| O22 | C10 | sing | 1.43Å | 1.46Å | |
| C16 | C15 | sing | 1.41Å | 1.50Å | |
| N13 | C11 | sing | 1.46Å | 1.44Å | |
| N13 | C14 | sing | 1.36Å | 1.46Å | |
| C11 | C10 | sing | 1.55Å | 1.29Å | |
| C11 | O12 | sing | 1.44Å | 1.68Å | |
| C10 | C09 | sing | 1.55Å | 1.60Å | |
| C15 | C14 | doub | 1.35Å | 1.49Å | |
| O12 | C08 | sing | 1.44Å | 1.31Å | |
| C09 | O23 | sing | 1.43Å | 1.32Å | |
| C09 | C08 | sing | 1.54Å | 1.55Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C07 | O06 | sing | 1.45Å | 1.45Å | |
| O06 | C04 | sing | 1.34Å | 1.48Å | |
| C04 | C02 | sing | 1.51Å | 1.55Å | |
| C04 | O05 | doub | 1.21Å | 1.16Å | |
| C02 | C03 | sing | 1.53Å | 1.50Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å | |
| O22 | H221 | sing | 0.97Å | 0.95Å | |
| O23 | H231 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C18 | N17 | 119.8° | 119.5° |
| O19 | C18 | N13 | 120.2° | 119.5° |
| C18 | N17 | C16 | 120.0° | 120.7° |
| N17 | C18 | N13 | 120.0° | 121.0° |
| N17 | C16 | N20 | 120.2° | 120.2° |
| N17 | C16 | C15 | 120.2° | 119.6° |
| C18 | N13 | C11 | 120.6° | 119.8° |
| C18 | N13 | C14 | 120.0° | 120.4° |
| C16 | N20 | O21 | 119.9° | 120.0° |
| N20 | C16 | C15 | 119.6° | 120.2° |
| C16 | N20 | H201 | 120.0° | 120.0° |
| O21 | N20 | H201 | 120.0° | 120.0° |
| N20 | O21 | H211 | 109.5° | 114.0° |
| O22 | C10 | C11 | 109.4° | 110.9° |
| O22 | C10 | C09 | 109.5° | 110.9° |
| O22 | C10 | H101 | 110.2° | 110.8° |
| C10 | O22 | H221 | 109.5° | 114.0° |
| C16 | C15 | C14 | 119.7° | 118.9° |
| C16 | C15 | H151 | 120.2° | 120.5° |
| C11 | N13 | C14 | 119.4° | 119.8° |
| N13 | C11 | C10 | 110.1° | 110.6° |
| N13 | C11 | O12 | 109.6° | 110.6° |
| N13 | C11 | H111 | 109.9° | 110.7° |
| N13 | C14 | C15 | 120.2° | 119.3° |
| N13 | C14 | H141 | 119.9° | 120.3° |
| C10 | C11 | O12 | 107.9° | 103.5° |
| C11 | C10 | C09 | 106.2° | 102.1° |
| C11 | C10 | H101 | 113.0° | 110.9° |
| C10 | C11 | H111 | 112.4° | 110.6° |
| C11 | O12 | C08 | 106.4° | 106.9° |
| O12 | C11 | H111 | 106.9° | 110.6° |
| C10 | C09 | O23 | 110.6° | 110.5° |
| C10 | C09 | C08 | 103.5° | 104.1° |
| C09 | C10 | H101 | 108.4° | 110.9° |
| C10 | C09 | H091 | 109.0° | 110.5° |
| C15 | C14 | H141 | 119.9° | 120.4° |
| C14 | C15 | H151 | 120.1° | 120.6° |
| O12 | C08 | C09 | 103.7° | 107.3° |
| O12 | C08 | C07 | 110.5° | 109.9° |
| O12 | C08 | H081 | 113.1° | 110.0° |
| O23 | C09 | C08 | 110.7° | 110.5° |
| O23 | C09 | H091 | 113.1° | 110.5° |
| C09 | O23 | H231 | 109.5° | 114.0° |
| C09 | C08 | C07 | 110.3° | 109.8° |
| C09 | C08 | H081 | 109.3° | 109.9° |
| C08 | C09 | H091 | 109.5° | 110.6° |
| C08 | C07 | O06 | 107.9° | 109.5° |
| C08 | C07 | H072 | 109.9° | 109.5° |
| C08 | C07 | H071 | 109.8° | 109.5° |
| C07 | C08 | H081 | 109.6° | 109.8° |
| C07 | O06 | C04 | 114.5° | 117.1° |
| O06 | C07 | H072 | 109.8° | 109.5° |
| O06 | C07 | H071 | 109.9° | 109.4° |
| O06 | C04 | C02 | 119.1° | 120.0° |
| O06 | C04 | O05 | 120.4° | 120.0° |
| C02 | C04 | O05 | 120.4° | 120.0° |
| C04 | C02 | C03 | 111.4° | 109.5° |
| C04 | C02 | C01 | 111.8° | 109.5° |
| C04 | C02 | H021 | 107.1° | 109.4° |
| C03 | C02 | C01 | 111.1° | 109.5° |
| C03 | C02 | H021 | 107.7° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.4° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.4° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C01 | C02 | H021 | 107.4° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H033 | C03 | H032 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H072 | C07 | H071 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C18 | N17 | N13 | 179.9° | 180.0° |
| O19 | C18 | N17 | C16 | 180.0° | 179.7° |
| O19 | C18 | N13 | C11 | 0.2° | 0.0° |
| O19 | C18 | N13 | C14 | 179.9° | 179.9° |
| C18 | N17 | C16 | N20 | 179.9° | 179.7° |
| C18 | N17 | C16 | C15 | 0.0° | 0.2° |
| N17 | C18 | N13 | C11 | 179.8° | 180.0° |
| N17 | C18 | N13 | C14 | 0.2° | 0.1° |
| C16 | N17 | C18 | N13 | 0.0° | 0.3° |
| N17 | C16 | N20 | C15 | 179.9° | 180.0° |
| N17 | C16 | N20 | O21 | 179.9° | 0.0° |
| N17 | C16 | C15 | C14 | 0.0° | 0.0° |
| N17 | C16 | C15 | H151 | 180.0° | 180.0° |
| N17 | C16 | N20 | H201 | 0.1° | 180.0° |
| C18 | N13 | C11 | C14 | 179.7° | 179.9° |
| C18 | N13 | C11 | C10 | 87.0° | 65.0° |
| C18 | N13 | C11 | O12 | 154.5° | 49.1° |
| C18 | N13 | C14 | C15 | 0.2° | 0.2° |
| C18 | N13 | C11 | H111 | 37.3° | 172.0° |
| C18 | N13 | C14 | H141 | 179.8° | 180.0° |
| C16 | N20 | O21 | H201 | 180.0° | 180.0° |
| N20 | C16 | C15 | C14 | 179.9° | 180.0° |
| N20 | C16 | C15 | H151 | 0.1° | 0.0° |
| C16 | N20 | O21 | H211 | 180.0° | 180.0° |
| O21 | N20 | C16 | C15 | 0.0° | 180.0° |
| O22 | C10 | C11 | N13 | 129.1° | 86.3° |
| O22 | C10 | C11 | C09 | 118.1° | 118.2° |
| O22 | C10 | C11 | H101 | 123.2° | 123.6° |
| O22 | C10 | C11 | O12 | 111.3° | 155.2° |
| O22 | C10 | C09 | H101 | 120.3° | 123.6° |
| O22 | C10 | C09 | O23 | 25.4° | 20.4° |
| O22 | C10 | C09 | C08 | 93.3° | 139.1° |
| O22 | C10 | C11 | H111 | 6.3° | 36.7° |
| O22 | C10 | C09 | H091 | 150.3° | 102.1° |
| C16 | C15 | C14 | N13 | 0.1° | 0.3° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C16 | C15 | C14 | H141 | 179.9° | 180.0° |
| C15 | C16 | N20 | H201 | 180.0° | 0.0° |
| N13 | C11 | C10 | O12 | 119.6° | 118.5° |
| N13 | C11 | C10 | H111 | 122.8° | 123.0° |
| N13 | C11 | O12 | H111 | 119.1° | 123.0° |
| N13 | C11 | C10 | C09 | 112.8° | 155.6° |
| C11 | N13 | C14 | C15 | 179.8° | 179.7° |
| N13 | C11 | O12 | C08 | 136.6° | 158.6° |
| N13 | C11 | C10 | H101 | 5.9° | 37.4° |
| C11 | N13 | C14 | H141 | 0.1° | 0.1° |
| C14 | N13 | C11 | C10 | 93.4° | 115.0° |
| C14 | N13 | C11 | O12 | 25.1° | 130.8° |
| N13 | C14 | C15 | H141 | 180.0° | 179.8° |
| C14 | N13 | C11 | H111 | 142.4° | 7.9° |
| N13 | C14 | C15 | H151 | 179.9° | 179.8° |
| C10 | C11 | O12 | H111 | 121.1° | 118.5° |
| C11 | C10 | C09 | H101 | 121.7° | 118.2° |
| C10 | C11 | O12 | C08 | 16.7° | 40.0° |
| C11 | C10 | C09 | O23 | 143.4° | 97.8° |
| C11 | C10 | C09 | C08 | 24.8° | 20.9° |
| C11 | C10 | C09 | H091 | 91.7° | 139.7° |
| C11 | C10 | O22 | H221 | 180.0° | 174.2° |
| O12 | C11 | C10 | C09 | 6.8° | 37.0° |
| C11 | O12 | C08 | C09 | 31.2° | 26.5° |
| C11 | O12 | C08 | C07 | 149.5° | 145.9° |
| O12 | C11 | C10 | H101 | 125.5° | 81.2° |
| C11 | O12 | C08 | H081 | 87.2° | 93.0° |
| C10 | C09 | C08 | O12 | 35.6° | 2.0° |
| C10 | C09 | O23 | C08 | 114.2° | 114.7° |
| C10 | C09 | O23 | H091 | 122.5° | 122.6° |
| C10 | C09 | C08 | H091 | 116.1° | 118.7° |
| C10 | C09 | C08 | C07 | 154.0° | 121.5° |
| C09 | C10 | C11 | H111 | 124.4° | 81.4° |
| C10 | C09 | C08 | H081 | 85.4° | 117.6° |
| C09 | C10 | O22 | H221 | 64.0° | 61.5° |
| C10 | C09 | O23 | H231 | 180.0° | 61.5° |
| O12 | C08 | C09 | O23 | 154.1° | 120.7° |
| O12 | C08 | C09 | C07 | 118.4° | 119.4° |
| O12 | C08 | C09 | H081 | 120.9° | 119.6° |
| O12 | C08 | C07 | H081 | 125.3° | 121.2° |
| O12 | C08 | C07 | O06 | 48.9° | 66.8° |
| C08 | O12 | C11 | H111 | 104.4° | 78.5° |
| O12 | C08 | C07 | H072 | 70.9° | 173.2° |
| O12 | C08 | C07 | H071 | 168.6° | 53.1° |
| O12 | C08 | C09 | H091 | 80.5° | 116.7° |
| O23 | C09 | C08 | H091 | 125.4° | 122.6° |
| O23 | C09 | C08 | C07 | 87.5° | 119.9° |
| O23 | C09 | C10 | H101 | 94.9° | 144.0° |
| O23 | C09 | C08 | H081 | 33.2° | 1.0° |
| C09 | C08 | C07 | H081 | 120.5° | 120.9° |
| C09 | C08 | C07 | O06 | 65.3° | 175.3° |
| C08 | C09 | C10 | H101 | 146.5° | 97.3° |
| C09 | C08 | C07 | H072 | 175.0° | 55.3° |
| C09 | C08 | C07 | H071 | 54.5° | 64.8° |
| C08 | C09 | O23 | H231 | 65.8° | 176.2° |
| C08 | C07 | O06 | H072 | 119.8° | 120.0° |
| C08 | C07 | O06 | H071 | 119.7° | 120.0° |
| C08 | C07 | O06 | C04 | 155.5° | 180.0° |
| C08 | C07 | H072 | H071 | 120.7° | 120.0° |
| C07 | C08 | C09 | H091 | 37.9° | 2.8° |
| C07 | O06 | C04 | C02 | 164.9° | 179.9° |
| C07 | O06 | C04 | O05 | 14.6° | 0.0° |
| O06 | C07 | H072 | H071 | 120.7° | 120.0° |
| O06 | C07 | C08 | H081 | 174.2° | 54.4° |
| O06 | C04 | C02 | O05 | 179.5° | 179.9° |
| O06 | C04 | C02 | C03 | 127.4° | 180.0° |
| O06 | C04 | C02 | C01 | 107.6° | 60.0° |
| O06 | C04 | C02 | H021 | 9.8° | 60.0° |
| C04 | O06 | C07 | H072 | 35.8° | 60.0° |
| C04 | O06 | C07 | H071 | 84.8° | 60.0° |
| C04 | C02 | C03 | C01 | 125.3° | 120.1° |
| C04 | C02 | C03 | H021 | 117.2° | 119.9° |
| C04 | C02 | C01 | H021 | 117.3° | 119.9° |
| C04 | C02 | C01 | H012 | 180.0° | 180.0° |
| C04 | C02 | C01 | H013 | 60.0° | 60.0° |
| C04 | C02 | C01 | H011 | 60.0° | 60.0° |
| C04 | C02 | C03 | H033 | 180.0° | 60.1° |
| C04 | C02 | C03 | H031 | 60.0° | 60.0° |
| C04 | C02 | C03 | H032 | 60.0° | 180.0° |
| O05 | C04 | C02 | C03 | 52.1° | 0.1° |
| O05 | C04 | C02 | C01 | 72.8° | 120.0° |
| O05 | C04 | C02 | H021 | 169.7° | 120.0° |
| C03 | C02 | C01 | H021 | 117.6° | 120.0° |
| C03 | C02 | C01 | H012 | 54.9° | 60.0° |
| C03 | C02 | C01 | H013 | 65.1° | 180.0° |
| C03 | C02 | C01 | H011 | 174.9° | 60.0° |
| C02 | C03 | H033 | H031 | 120.1° | 120.0° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 119.9° |
| C01 | C02 | C03 | H033 | 54.6° | 60.0° |
| C01 | C02 | C03 | H031 | 174.7° | 180.0° |
| C01 | C02 | C03 | H032 | 65.3° | 60.0° |
| H101 | C10 | C11 | H111 | 116.9° | 160.4° |
| H101 | C10 | C09 | H091 | 30.0° | 21.4° |
| H101 | C10 | O22 | H221 | 55.1° | 62.1° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 62.7° | 60.0° |
| H013 | C01 | C02 | H021 | 177.3° | 60.0° |
| H011 | C01 | C02 | H021 | 57.3° | 180.0° |
| H021 | C02 | C03 | H033 | 62.8° | 180.0° |
| H021 | C02 | C03 | H031 | 57.3° | 59.9° |
| H021 | C02 | C03 | H032 | 177.2° | 60.1° |
| H033 | C03 | H031 | H032 | 120.0° | 120.0° |
| H072 | C07 | C08 | H081 | 54.5° | 65.7° |
| H071 | C07 | C08 | H081 | 66.0° | 174.3° |
| H081 | C08 | C09 | H091 | 158.6° | 123.7° |
| H091 | C09 | O23 | H231 | 57.5° | 61.1° |
| H141 | C14 | C15 | H151 | 0.1° | 0.0° |
| H201 | N20 | O21 | H211 | 0.0° | 0.0° |
