# --------------------------------------------------------------------------
#
# CIF file generated by openbabel 2.3.2 http://openbabel.org/
# to comply with the Macromolecular CIF Dictionary  (cif_mm.dic) version  2.0.11 http://mmcif.pdb.org/
# The contents of this file were derived from PNPI13.gro
#
#---------------------------------------------------------------------------

data_PNPI13

###########
## ENTRY ##
###########

_entry.id	PNPI13

##############
## CHEMICAL ##
##############

_chemical.entry_id	PNPI13
_chemical.name_common	'PNPI13'

######################
## CHEMICAL FORMULA ##
######################

_chemical_formula.entry_id	PNPI13
_chemical_formula.structural	'C43H80O16P2'

###############
## ATOM_SITE ##
###############

loop_
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_comp_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
	1	C	C12	PNPI13	1	1
	13.51	52.91	62.43
	2	H	H2	PNPI13	1	1
	14.55	53.01	62.01
	3	O	O2	PNPI13	1	1
	13.22	51.57	62.74
	4	H	HO2	PNPI13	1	1
	12.47	51.62	63.31
	5	C	C13	PNPI13	1	1
	13.43	53.73	63.66
	6	H	H3	PNPI13	1	1
	13.73	54.71	63.22
	7	O	O3	PNPI13	1	1
	14.39	53.11	64.53
	8	P	P3	PNPI13	1	1
	15.47	54.11	65.04
	9	O	OP32	PNPI13	1	1
	16.1	54.66	63.76
	10	O	OP33	PNPI13	1	1
	16.45	53.4	65.97
	11	O	OP34	PNPI13	1	1
	14.46	55.05	65.75
	12	C	C14	PNPI13	1	1
	12.05	53.74	64.31
	13	H	H4	PNPI13	1	1
	11.8	52.7	64.59
	14	O	O4	PNPI13	1	1
	11.94	54.5	65.52
	15	H	HO4	PNPI13	1	1
	12.76	55.04	65.56
	16	C	C15	PNPI13	1	1
	11.05	54.25	63.29
	17	H	H5	PNPI13	1	1
	11.25	55.3	63.01
	18	O	O5	PNPI13	1	1
	9.75	54.27	63.86
	19	H	HO5	PNPI13	1	1
	9.47	53.35	63.86
	20	C	C16	PNPI13	1	1
	11.09	53.42	62.03
	21	H	H6	PNPI13	1	1
	10.79	52.38	62.28
	22	O	O6	PNPI13	1	1
	10.21	53.97	61.06
	23	H	HO6	PNPI13	1	1
	9.31	53.65	61.18
	24	C	C11	PNPI13	1	1
	12.49	53.42	61.44
	25	H	H1	PNPI13	1	1
	12.73	54.49	61.2
	26	P	P	PNPI13	1	1
	13.36	53.07	58.97
	27	O	O13	PNPI13	1	1
	14.79	53.21	59.37
	28	O	O14	PNPI13	1	1
	12.7	54.31	58.5
	29	O	O12	PNPI13	1	1
	12.53	52.56	60.29
	30	O	O11	PNPI13	1	1
	13.13	51.92	57.93
	31	C	C1	PNPI13	1	1
	13.49	50.58	58.24
	32	H	HA	PNPI13	1	1
	13.21	50.31	59.28
	33	H	HB	PNPI13	1	1
	14.58	50.43	58.08
	34	C	C2	PNPI13	1	1
	12.67	49.67	57.34
	35	H	HS	PNPI13	1	1
	12.9	48.59	57.54
	36	O	O21	PNPI13	1	1
	12.83	49.9	55.97
	37	C	C21	PNPI13	1	1
	14.01	49.8	55.61
	38	O	O22	PNPI13	1	1
	14.9	49.1	56.07
	39	C	C22	PNPI13	1	1
	14.05	50.57	54.33
	40	H	H2R	PNPI13	1	1
	13.93	51.66	54.41
	41	H	H2S	PNPI13	1	1
	13.17	50.17	53.74
	42	C	C3	PNPI13	1	1
	11.21	49.9	57.55
	43	H	HX	PNPI13	1	1
	10.93	49.08	56.87
	44	H	HY	PNPI13	1	1
	10.97	49.73	58.61
	45	O	O31	PNPI13	1	1
	10.65	51.18	57.17
	46	C	C31	PNPI13	1	1
	9.82	51.17	56.13
	47	O	O32	PNPI13	1	1
	9.5	50.21	55.48
	48	C	C32	PNPI13	1	1
	9.43	52.57	55.76
	49	H	H2X	PNPI13	1	1
	9.57	53.25	56.63
	50	H	H2Y	PNPI13	1	1
	8.35	52.61	55.47
	51	C	C23	PNPI13	1	1
	15.44	50.39	53.78
	52	H	H3R	PNPI13	1	1
	15.15	49.31	53.64
	53	H	H3S	PNPI13	1	1
	16.33	50.11	54.34
	54	C	C24	PNPI13	1	1
	15.68	51.33	52.52
	55	H	H4R	PNPI13	1	1
	14.67	51.62	52.3
	56	H	H4S	PNPI13	1	1
	16.09	51.01	51.51
	57	C	C25	PNPI13	1	1
	16.48	52.53	52.5
	58	H	H5R	PNPI13	1	1
	17.22	52.2	53.27
	59	H	H5S	PNPI13	1	1
	15.64	53.19	52.79
	60	C	C26	PNPI13	1	1
	17.08	52.82	51.08
	61	H	H6R	PNPI13	1	1
	17.96	52.16	50.87
	62	H	H6S	PNPI13	1	1
	17.4	53.87	51.2
	63	C	C27	PNPI13	1	1
	16.16	52.76	49.83
	64	H	H7R	PNPI13	1	1
	15.26	53.37	50.06
	65	H	H7S	PNPI13	1	1
	15.8	51.74	49.58
	66	C	C28	PNPI13	1	1
	16.83	53.28	48.54
	67	H	H8R	PNPI13	1	1
	17.27	54.27	48.79
	68	H	H8S	PNPI13	1	1
	15.98	53.48	47.84
	69	C	C29	PNPI13	1	1
	17.93	52.42	47.93
	70	H	H91	PNPI13	1	1
	18.89	52.42	48.47
	71	C	C210	PNPI13	1	1
	17.85	51.64	46.84
	72	H	H101	PNPI13	1	1
	18.65	50.94	46.55
	73	C	C211	PNPI13	1	1
	16.59	51.54	46.07
	74	H	H11R	PNPI13	1	1
	15.92	52.42	46.12
	75	H	H11S	PNPI13	1	1
	16.13	50.9	46.8
	76	C	C212	PNPI13	1	1
	16.53	50.97	44.68
	77	H	H121	PNPI13	1	1
	16.12	49.98	44.56
	78	C	C213	PNPI13	1	1
	16.8	51.62	43.58
	79	H	H131	PNPI13	1	1
	16.92	51.08	42.64
	80	C	C214	PNPI13	1	1
	17.22	53.02	43.5
	81	H	H14R	PNPI13	1	1
	17.7	53.06	42.51
	82	H	H14S	PNPI13	1	1
	18.01	53.09	44.27
	83	C	C215	PNPI13	1	1
	16.27	54.17	43.68
	84	H	H151	PNPI13	1	1
	16.02	54.42	44.72
	85	C	C216	PNPI13	1	1
	15.73	54.9	42.69
	86	H	H161	PNPI13	1	1
	15.15	55.79	42.95
	87	C	C217	PNPI13	1	1
	15.95	54.68	41.23
	88	H	H17R	PNPI13	1	1
	16.2	53.62	41
	89	H	H17S	PNPI13	1	1
	16.8	55.3	40.86
	90	C	C218	PNPI13	1	1
	14.66	55	40.48
	91	H	H18R	PNPI13	1	1
	14.39	56.08	40.45
	92	H	H18S	PNPI13	1	1
	14.8	54.67	39.46
	93	H	H18T	PNPI13	1	1
	13.79	54.38	40.78
	94	C	C33	PNPI13	1	1
	10.38	52.97	54.62
	95	H	H3X	PNPI13	1	1
	11.41	53.01	55.06
	96	H	H3Y	PNPI13	1	1
	10.08	53.98	54.29
	97	C	C34	PNPI13	1	1
	10.39	52.04	53.38
	98	H	H4X	PNPI13	1	1
	9.35	52.02	52.98
	99	H	H4Y	PNPI13	1	1
	10.7	51	53.63
	100	C	C35	PNPI13	1	1
	11.33	52.54	52.28
	101	H	H5X	PNPI13	1	1
	12.38	52.57	52.65
	102	H	H5Y	PNPI13	1	1
	11.02	53.58	52.02
	103	C	C36	PNPI13	1	1
	11.28	51.72	50.99
	104	H	H6X	PNPI13	1	1
	10.23	51.63	50.65
	105	H	H6Y	PNPI13	1	1
	11.64	50.68	51.17
	106	C	C37	PNPI13	1	1
	12.05	52.48	49.9
	107	H	H7X	PNPI13	1	1
	13.13	52.6	50.11
	108	H	H7Y	PNPI13	1	1
	11.72	53.54	49.96
	109	C	C38	PNPI13	1	1
	11.89	52	48.46
	110	H	H8X	PNPI13	1	1
	10.83	52.02	48.17
	111	H	H8Y	PNPI13	1	1
	12.13	50.93	48.32
	112	C	C39	PNPI13	1	1
	12.79	52.9	47.6
	113	H	H9X	PNPI13	1	1
	13.86	52.71	47.87
	114	H	H9Y	PNPI13	1	1
	12.52	53.94	47.86
	115	C	C310	PNPI13	1	1
	12.67	52.82	46.08
	116	H	H10X	PNPI13	1	1
	13.13	51.93	45.71
	117	H	H10Y	PNPI13	1	1
	13.3	53.57	45.58
	118	C	C311	PNPI13	1	1
	11.24	52.71	45.55
	119	H	H11X	PNPI13	1	1
	10.79	53.71	45.73
	120	H	H11Y	PNPI13	1	1
	10.69	51.91	46.1
	121	C	C312	PNPI13	1	1
	11.12	52.48	44.05
	122	H	H12X	PNPI13	1	1
	11.82	53.16	43.51
	123	H	H12Y	PNPI13	1	1
	10.06	52.46	43.72
	124	C	C313	PNPI13	1	1
	11.54	51.14	43.58
	125	H	H13X	PNPI13	1	1
	10.89	50.34	43.99
	126	H	H13Y	PNPI13	1	1
	12.48	51.11	44.13
	127	C	C314	PNPI13	1	1
	11.63	50.96	42.05
	128	H	H14X	PNPI13	1	1
	10.71	51.34	41.59
	129	H	H14Y	PNPI13	1	1
	11.48	49.89	41.8
	130	C	C315	PNPI13	1	1
	12.9	51.48	41.33
	131	H	H15X	PNPI13	1	1
	13.81	50.94	41.61
	132	H	H15Y	PNPI13	1	1
	13.25	52.48	41.61
	133	C	C316	PNPI13	1	1
	12.78	51.34	39.82
	134	H	H16X	PNPI13	1	1
	12.39	50.31	39.61
	135	H	H16Y	PNPI13	1	1
	12.12	52.12	39.43
	136	H	H16Z	PNPI13	1	1
	13.81	51.4	39.4

##########
## CELL ##
##########

_cell.entry_id	PNPI13
_cell.length_a	50
_cell.length_b	50
_cell.length_c	50
_cell.angle_alpha	90
_cell.angle_beta	90
_cell.angle_gamma	90

