Accuracy

Nonactin-calcium (CAXHEO) r   2766 Nonactin-calcium (CAXHEO) (Geo)

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    #  Species Formula
  2756 Ca(II)O6 (BOLTIF)C10H18O6Ca
  2757 Ca(II)O7N2(2+) (CACRPB) (Geo)C18H38N2O7Ca
  2758 Ca(++)(Edta) (Geo)C10H12N2O8Ca
  2759 Ca(++)(Edta)C10H12N2O8Ca
  2760 Ca(II)O6N2 (LINYAI) (Geo)C10H14N4O8Ca
  2761 Ca(II)O6N2 (LINYAI)C10H14N4O8Ca
  2762 Ca(II)O8 (GEBPAE) (Geo)C4H12N2O10Ca
  2763 Ca(II)O8 (GEBPAE)C4H12N2O10Ca
  2764 Calcium hydrogen trisoxalate (Geo)C6H3O12Ca
  2765 Calcium hydrogen trisoxalateC6H3O12Ca
  2766 Nonactin-calcium (CAXHEO) (Geo) C40H64O12Ca
  2767 Ca(II)O10 (DUJJOH) (Geo)C16H32N2O12Ca
  2768 Ca(II)O10 (DUJJOH)C16H32N2O12Ca
  2769 Ca(II)O8 (CAARAB) (Geo)C10H20O14Ca
  2770 Calcium monofluoride (Geo)FCa
  2771 Calcium monofluorideFCa
  2772 Ca(++)(H2O)5.FH10O5FCa
  2773 Ca(++)(H2O)5.F (Geo)H10O5FCa
  2774 Calcium difluoride (Geo)F2Ca
  2775 Calcium difluorideF2Ca
  2776 Calcium sulfideSCa


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 CHARGE=2 PM7
Nonactin-calcium (CAXHEO)
 <Ca-O> <Ca-O'><> <Ca-O"> GR=CCDC
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.60540156 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.59766501 +1  107.1749908 +1    0.0000000 +0     1     2     0
  O     2.36224504 +1   69.7004913 +1 -168.8334351 +1     1     2     3
  O     0.72253644 +1    0.9411269 +1   -1.7265330 +1     0     0     0
  O     0.18627409 +1    2.5225099 +1    3.1529404 +1     0     0     0
  O    -0.93881841 +1   -0.9812888 +1    1.8446027 +1     0     0     0
  O    -0.57106204 +1   -1.2296903 +1   -1.8972422 +1     0     0     0
  O     0.84143236 +1    1.0790017 +1    1.5891806 +1     0     0     0
  O    -2.07489283 +1    0.2624327 +1   -0.1777180 +1     0     0     0
  O    -3.86730657 +1   -1.0171898 +1    0.1121035 +1     0     0     0
  O     1.76812625 +1   -3.6121670 +1   -0.9815962 +1     0     0     0
  O     2.27516139 +1    2.3315713 +1   -2.4884394 +1     0     0     0
  C     0.44726005 +1   -4.0563481 +1   -1.3908222 +1     0     0     0
  C     1.82854051 +1   -2.6397398 +1   -0.0747724 +1     0     0     0
  C     3.24128696 +1   -2.2567128 +1    0.2791731 +1     0     0     0
  C     3.17698179 +1   -0.8870452 +1    0.9713209 +1     0     0     0
  C     3.34873990 +1    1.2277265 +1   -0.0351905 +1     0     0     0
  C     4.11802038 +1    1.3067850 +1   -1.3583513 +1     0     0     0
  C     3.21753916 +1    1.2230875 +1   -2.5845781 +1     0     0     0
  C     1.06166860 +1    2.0794165 +1   -2.0191361 +1     0     0     0
  C     0.17573640 +1    3.2976176 +1   -1.9994354 +1     0     0     0
  C    -1.14357289 +1    2.9106227 +1   -1.3131140 +1     0     0     0
  C    -1.60293020 +1    3.1090966 +1    0.9811624 +1     0     0     0
  C    -0.79199326 +1    4.1705242 +1    1.7350695 +1     0     0     0
  C     0.52888775 +1    3.6385235 +1    2.2789546 +1     0     0     0
  C     3.82148007 +1   -3.3264138 +1    1.1982532 +1     0     0     0
  C     4.53002600 +1   -0.3033070 +1    1.3933398 +1     0     0     0
  C     4.32474510 +1    1.1972902 +1    1.1549026 +1     0     0     0
  C     3.95473232 +1    1.5085552 +1   -3.8810248 +1     0     0     0
  C    -0.05087184 +1    3.7689803 +1   -3.4317462 +1     0     0     0
  C    -2.15917135 +1    4.0499019 +1   -1.1591958 +1     0     0     0
  C    -2.76836609 +1    3.7632926 +1    0.2195568 +1     0     0     0
  C     1.22299872 +1    4.6134132 +1    3.2125434 +1     0     0     0
  H     3.85735539 +1   -2.1811126 +1   -0.6556814 +1     0     0     0
  H     2.47736255 +1   -0.9031050 +1    1.8415274 +1     0     0     0
  H     2.58896021 +1    2.0292787 +1    0.0584598 +1     0     0     0
  H     4.70139874 +1    2.2529395 +1   -1.3788343 +1     0     0     0
  H     4.86871597 +1    0.4900660 +1   -1.4078469 +1     0     0     0
  H     2.65965346 +1    0.2615418 +1   -2.6216349 +1     0     0     0
  H     0.68320588 +1    4.1070271 +1   -1.4076331 +1     0     0     0
  H    -1.62476458 +1    2.0367811 +1   -1.8128059 +1     0     0     0
  H    -1.92691020 +1    2.2805431 +1    1.6425240 +1     0     0     0
  H    -0.58234254 +1    5.0349704 +1    1.0709078 +1     0     0     0
  H    -1.41376281 +1    4.5740691 +1    2.5634868 +1     0     0     0
  H     1.19785129 +1    3.2856124 +1    1.4631851 +1     0     0     0
  H     3.24885979 +1   -3.4394890 +1    2.1270321 +1     0     0     0
  H     4.85918090 +1   -3.0934719 +1    1.4813791 +1     0     0     0
  H     4.77911447 +1   -0.5330152 +1    2.4423226 +1     0     0     0
  H     5.36540008 +1   -0.6967715 +1    0.7868297 +1     0     0     0
  H     3.88790666 +1    1.6904376 +1    2.0406970 +1     0     0     0
  H     5.27080387 +1    1.7257344 +1    0.9518305 +1     0     0     0
  H     4.39561654 +1    2.5176872 +1   -3.8918817 +1     0     0     0
  H     3.28935396 +1    1.4472623 +1   -4.7525712 +1     0     0     0
  H     4.77425192 +1    0.7939132 +1   -4.0423828 +1     0     0     0
  H     0.89999352 +1    4.0147955 +1   -3.9326591 +1     0     0     0
  H    -0.66261690 +1    4.6836757 +1   -3.4615018 +1     0     0     0
  H    -0.55993914 +1    3.0186958 +1   -4.0484386 +1     0     0     0
  H    -1.68448182 +1    5.0466556 +1   -1.1908587 +1     0     0     0
  H    -2.91673025 +1    4.0488312 +1   -1.9600915 +1     0     0     0
  H    -3.14744112 +1    4.6752116 +1    0.7100256 +1     0     0     0
  H    -3.63100460 +1    3.0785842 +1    0.1447018 +1     0     0     0
  H     1.44345728 +1    5.5652412 +1    2.7092100 +1     0     0     0
  H     2.17410485 +1    4.2126158 +1    3.5891005 +1     0     0     0
  H     0.60804169 +1    4.8464680 +1    4.0957526 +1     0     0     0
  C     0.33661029 +1    1.2942441 +1    2.6854455 +1     0     0     0
  C     0.15693914 +1   -3.3909601 +1   -2.7336586 +1     0     0     0
  C     0.59823859 +1   -5.5641061 +1   -1.5032611 +1     0     0     0
  H    -0.30287273 +1   -3.7702286 +1   -0.6202971 +1     0     0     0
  C    -0.02170994 +1   -1.1170994 +1    2.9478623 +1     0     0     0
  C    -1.80569383 +1   -2.1291508 +1    1.7855903 +1     0     0     0
  C    -1.58047258 +1   -0.5841829 +1   -2.6969346 +1     0     0     0
  C     0.38832866 +1   -1.8764424 +1   -2.7571291 +1     0     0     0
  C    -2.88397388 +1   -0.5378737 +1   -0.6332215 +1     0     0     0
  C    -0.08514458 +1    0.2349977 +1    3.6711279 +1     0     0     0
  H    -0.88875091 +1   -3.6188009 +1   -3.0273730 +1     0     0     0
  H     0.79666899 +1   -3.8535270 +1   -3.5192997 +1     0     0     0
  H    -0.30435471 +1   -6.0304571 +1   -1.9208494 +1     0     0     0
  H     0.78661446 +1   -6.0282428 +1   -0.5249688 +1     0     0     0
  H     1.44353195 +1   -5.8465488 +1   -2.1499178 +1     0     0     0
  C    -0.47135967 +1   -2.3291816 +1    3.7700866 +1     0     0     0
  H     0.99794444 +1   -1.3115983 +1    2.5289803 +1     0     0     0
  C    -3.20073504 +1   -1.7459757 +1    2.2963558 +1     0     0     0
  C    -1.17961441 +1   -3.1853630 +1    2.7132853 +1     0     0     0
  H    -1.81582771 +1   -2.4482316 +1    0.7240450 +1     0     0     0
  C    -2.91451672 +1   -1.0059856 +1   -2.0632390 +1     0     0     0
  C    -1.37207274 +1   -1.0261181 +1   -4.1486671 +1     0     0     0
  H    -1.42198933 +1    0.5200772 +1   -2.6205675 +1     0     0     0
  C     0.12968675 +1   -1.3332440 +1   -4.1746099 +1     0     0     0
  H     1.38378891 +1   -1.5892447 +1   -2.3628665 +1     0     0     0
  C     0.85581760 +1    0.2688511 +1    4.8705822 +1     0     0     0
  H    -1.13729797 +1    0.4402318 +1    4.0055192 +1     0     0     0
  H     0.37636580 +1   -2.8583751 +1    4.2375476 +1     0     0     0
  H    -1.15185648 +1   -2.0550936 +1    4.5954022 +1     0     0     0
  C    -3.88463757 +1   -0.6272765 +1    1.5177856 +1     0     0     0
  H    -3.83882422 +1   -2.6582783 +1    2.2767602 +1     0     0     0
  H    -3.14393113 +1   -1.4469483 +1    3.3645984 +1     0     0     0
  H    -0.45891860 +1   -3.8167245 +1    2.1613089 +1     0     0     0
  H    -1.91927225 +1   -3.8750092 +1    3.1510405 +1     0     0     0
  C    -4.10054208 +1   -0.3602808 +1   -2.7707840 +1     0     0     0
  H    -3.01571928 +1   -2.1237919 +1   -2.0905344 +1     0     0     0
  H    -1.97333985 +1   -1.9141838 +1   -4.4138831 +1     0     0     0
  H    -1.65364007 +1   -0.2423933 +1   -4.8719666 +1     0     0     0
  H     0.40070079 +1   -2.0478980 +1   -4.9694253 +1     0     0     0
  H     0.72416047 +1   -0.4229547 +1   -4.3678361 +1     0     0     0
  H     1.89816770 +1    0.0631510 +1    4.5968597 +1     0     0     0
  H     0.56561751 +1   -0.4731631 +1    5.6301481 +1     0     0     0
  C    -5.36755235 +1   -0.5154893 +1    1.8235800 +1     0     0     0
  H    -3.35809775 +1    0.3454524 +1    1.6409283 +1     0     0     0
  H    -5.05549634 +1   -0.6379805 +1   -2.2948365 +1     0     0     0
  H    -4.17041810 +1   -0.6875184 +1   -3.8195211 +1     0     0     0
  H    -4.04537008 +1    0.7354513 +1   -2.7753268 +1     0     0     0
  H    -5.91275679 +1   -1.4385492 +1    1.5724924 +1     0     0     0
  H    -5.84300677 +1    0.2933035 +1    1.2505708 +1     0     0     0
  H    -5.54598927 +1   -0.3101509 +1    2.8886046 +1     0     0     0
  H     3.84737270 +1   -4.3117823 +1    0.7054513 +1     0     0     0
  H     0.83736440 +1    1.2505568 +1    5.3717201 +1     0     0     0