# --------------------------------------------------------------------------
#
# 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 DSPA.gro
#
#---------------------------------------------------------------------------

data_DSPA

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

_entry.id	DSPA

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

_chemical.entry_id	DSPA
_chemical.name_common	'DSPA'

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

_chemical_formula.entry_id	DSPA
_chemical_formula.structural	'C39H77O8P'

###############
## 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	P	P	DSPA	1	1
	23.51	15.11	60.4
	2	O	O13	DSPA	1	1
	22.63	16.16	59.83
	3	O	O14	DSPA	1	1
	23.31	13.66	60.14
	4	O	O12	DSPA	1	1
	23.27	15.2	61.95
	5	H	H12	DSPA	1	1
	22.41	14.85	62.18
	6	O	O11	DSPA	1	1
	25.03	15.46	60.31
	7	C	C1	DSPA	1	1
	25.54	16.74	60.7
	8	H	HA	DSPA	1	1
	26.13	16.6	61.63
	9	H	HB	DSPA	1	1
	24.76	17.51	60.9
	10	C	C2	DSPA	1	1
	26.48	17.32	59.61
	11	H	HS	DSPA	1	1
	26.97	18.2	60.08
	12	O	O21	DSPA	1	1
	25.7	17.75	58.49
	13	C	C21	DSPA	1	1
	26.41	18.27	57.51
	14	O	O22	DSPA	1	1
	27.58	18.64	57.58
	15	C	C22	DSPA	1	1
	25.53	18.29	56.27
	16	H	H2R	DSPA	1	1
	24.49	18.54	56.56
	17	H	H2S	DSPA	1	1
	25.56	17.3	55.79
	18	C	C3	DSPA	1	1
	27.57	16.28	59.18
	19	H	HX	DSPA	1	1
	27.86	15.73	60.11
	20	H	HY	DSPA	1	1
	28.47	16.81	58.82
	21	O	O31	DSPA	1	1
	27.1	15.4	58.13
	22	C	C31	DSPA	1	1
	27.84	14.32	57.98
	23	O	O32	DSPA	1	1
	28.84	14.06	58.64
	24	C	C32	DSPA	1	1
	27.28	13.51	56.82
	25	H	H2X	DSPA	1	1
	26.19	13.39	56.98
	26	H	H2Y	DSPA	1	1
	27.75	12.5	56.87
	27	C	C23	DSPA	1	1
	26	19.4	55.35
	28	H	H3R	DSPA	1	1
	27.11	19.39	55.21
	29	H	H3S	DSPA	1	1
	25.71	20.31	55.92
	30	C	C24	DSPA	1	1
	25.29	19.48	54.01
	31	H	H4R	DSPA	1	1
	25.48	20.5	53.59
	32	H	H4S	DSPA	1	1
	24.2	19.35	54.12
	33	C	C25	DSPA	1	1
	25.88	18.48	53.04
	34	H	H5R	DSPA	1	1
	25.24	18.45	52.12
	35	H	H5S	DSPA	1	1
	25.93	17.45	53.46
	36	C	C26	DSPA	1	1
	27.27	18.95	52.65
	37	H	H6R	DSPA	1	1
	28.05	18.74	53.41
	38	H	H6S	DSPA	1	1
	27.26	20.05	52.47
	39	C	C27	DSPA	1	1
	27.63	18.37	51.33
	40	H	H7R	DSPA	1	1
	26.76	18.41	50.65
	41	H	H7S	DSPA	1	1
	27.8	17.27	51.44
	42	C	C28	DSPA	1	1
	28.79	19.22	50.78
	43	H	H8R	DSPA	1	1
	29.56	19.3	51.58
	44	H	H8S	DSPA	1	1
	28.45	20.23	50.51
	45	C	C29	DSPA	1	1
	29.37	18.61	49.54
	46	H	H9R	DSPA	1	1
	30.06	18.03	50.18
	47	H	H9S	DSPA	1	1
	30.2	19.06	48.98
	48	C	C210	DSPA	1	1
	28.27	17.84	48.7
	49	H	H10R	DSPA	1	1
	27.59	17.23	49.32
	50	H	H10S	DSPA	1	1
	28.5	17.02	48.02
	51	C	C211	DSPA	1	1
	27.59	18.59	47.66
	52	H	H11R	DSPA	1	1
	28.3	18.88	46.85
	53	H	H11S	DSPA	1	1
	27.35	19.48	48.23
	54	C	C212	DSPA	1	1
	26.43	17.69	47.17
	55	H	H12R	DSPA	1	1
	25.49	18.26	47.13
	56	H	H12S	DSPA	1	1
	26.2	16.87	47.89
	57	C	C213	DSPA	1	1
	26.71	17.08	45.81
	58	H	H13R	DSPA	1	1
	27.65	16.48	45.81
	59	H	H13S	DSPA	1	1
	26.88	17.92	45.09
	60	C	C214	DSPA	1	1
	25.52	16.24	45.34
	61	H	H14R	DSPA	1	1
	24.57	16.79	45.53
	62	H	H14S	DSPA	1	1
	25.5	15.25	45.84
	63	C	C215	DSPA	1	1
	25.57	16.04	43.86
	64	H	H15R	DSPA	1	1
	26.42	15.41	43.7
	65	H	H15S	DSPA	1	1
	25.76	17.04	43.41
	66	C	C216	DSPA	1	1
	24.35	15.37	43.25
	67	H	H16R	DSPA	1	1
	24.09	14.43	43.78
	68	H	H16S	DSPA	1	1
	23.53	16.11	43.36
	69	C	C217	DSPA	1	1
	24.54	15.05	41.79
	70	H	H17R	DSPA	1	1
	25.27	14.26	41.52
	71	H	H17S	DSPA	1	1
	23.54	14.8	41.36
	72	C	C218	DSPA	1	1
	24.97	16.29	41.12
	73	H	H18R	DSPA	1	1
	25.05	16.13	40.03
	74	H	H18S	DSPA	1	1
	25.81	16.85	41.43
	75	H	H18T	DSPA	1	1
	24.23	17.02	41.46
	76	C	C33	DSPA	1	1
	27.51	14.15	55.44
	77	H	H3X	DSPA	1	1
	28.55	14.49	55.37
	78	H	H3Y	DSPA	1	1
	26.9	15.04	55.23
	79	C	C34	DSPA	1	1
	27.45	13.14	54.31
	80	H	H4X	DSPA	1	1
	26.6	12.44	54.36
	81	H	H4Y	DSPA	1	1
	28.36	12.57	54.54
	82	C	C35	DSPA	1	1
	27.53	13.81	52.94
	83	H	H5X	DSPA	1	1
	28.5	14.36	52.9
	84	H	H5Y	DSPA	1	1
	26.74	14.58	52.84
	85	C	C36	DSPA	1	1
	27.42	12.82	51.79
	86	H	H6X	DSPA	1	1
	26.53	12.17	51.87
	87	H	H6Y	DSPA	1	1
	28.31	12.19	51.9
	88	C	C37	DSPA	1	1
	27.5	13.52	50.43
	89	H	H7X	DSPA	1	1
	28.5	13.97	50.49
	90	H	H7Y	DSPA	1	1
	26.74	14.33	50.36
	91	C	C38	DSPA	1	1
	27.45	12.63	49.18
	92	H	H8X	DSPA	1	1
	26.52	12.02	49.18
	93	H	H8Y	DSPA	1	1
	28.31	11.94	49.25
	94	C	C39	DSPA	1	1
	27.54	13.43	47.86
	95	H	H9X	DSPA	1	1
	28.47	14.03	47.81
	96	H	H9Y	DSPA	1	1
	26.72	14.15	47.76
	97	C	C310	DSPA	1	1
	27.65	12.58	46.61
	98	H	H10X	DSPA	1	1
	26.7	12.11	46.31
	99	H	H10Y	DSPA	1	1
	28.4	11.78	46.75
	100	C	C311	DSPA	1	1
	28.23	13.42	45.5
	101	H	H11X	DSPA	1	1
	29.32	13.58	45.7
	102	H	H11Y	DSPA	1	1
	27.75	14.4	45.41
	103	C	C312	DSPA	1	1
	28.12	12.65	44.22
	104	H	H12X	DSPA	1	1
	27.1	12.59	43.79
	105	H	H12Y	DSPA	1	1
	28.38	11.64	44.57
	106	C	C313	DSPA	1	1
	29.02	13.29	43.2
	107	H	H13X	DSPA	1	1
	29.08	12.74	42.23
	108	H	H13Y	DSPA	1	1
	30.06	13.43	43.6
	109	C	C314	DSPA	1	1
	28.39	14.6	42.9
	110	H	H14X	DSPA	1	1
	28.53	15.31	43.75
	111	H	H14Y	DSPA	1	1
	27.37	14.4	42.52
	112	C	C315	DSPA	1	1
	28.99	15.2	41.77
	113	H	H15X	DSPA	1	1
	28.76	14.81	40.76
	114	H	H15Y	DSPA	1	1
	29.99	14.79	42.03
	115	C	C316	DSPA	1	1
	29.06	16.7	41.79
	116	H	H16X	DSPA	1	1
	29.7	17.26	42.52
	117	H	H16Y	DSPA	1	1
	29.45	16.91	40.75
	118	C	C317	DSPA	1	1
	27.94	17.44	41.51
	119	H	H17X	DSPA	1	1
	27.33	17.49	42.43
	120	H	H17Y	DSPA	1	1
	27.48	16.93	40.62
	121	C	C318	DSPA	1	1
	28.49	18.75	41.14
	122	H	H18X	DSPA	1	1
	29.18	18.73	40.26
	123	H	H18Y	DSPA	1	1
	28.9	19.39	41.94
	124	H	H18Z	DSPA	1	1
	27.54	19.11	40.81

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

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

