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ͶÁËһƪÎÄÕ£¬ÓиöÉó¸åÈËÌáÁËÒ»µãÒâ¼û£¬ÈÃÎÒ°ÑÔ­×ÓÒÆÎ»£¬ÎÒÊÔÁË£¬Èç¹ûÒÆÎ»£¬ÓеĻá³öÏÖеĴíÎó£¬Óеľ«ÐÞ²»ÁË£¬ÎÒ¸ÃÔõô»Ø¸´ÄØ£¬ÓÐûÓи߼û°¡¡£Ð»Ð»´ó¼Ò¡£¸½Éó¸åÈËÔ­»°Ò»¶ÎRoutine geometry checks show that the coordinates presented in the CIF do not form fully-connected ligand sets.  The part ligand with N4 must be moved to
(-1/2+x, 3/2-y, 1/2+z) so that N4 is directly bonded to C31; the carboxyl group with C39 must be moved to (3/2-x, 1/2+y, 1/2-z)  so that C39 is directly bonded to C21.  As presented the atom numbering scheme appears to be entirely random  [e.g. aromatic rings labelled as C4,C6,C18,C12,C21,C26 etc.].
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