# --------------------------------------------------------------------------
#
# 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 DSPS.gro
#
#---------------------------------------------------------------------------

data_DSPS

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

_entry.id	DSPS

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

_chemical.entry_id	DSPS
_chemical.name_common	'DSPS'

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

_chemical_formula.entry_id	DSPS
_chemical_formula.structural	'C42H83NO10P'

###############
## 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	N	N	DSPS	1	1
	7.83	11.17	59.16
	2	H	HN1	DSPS	1	1
	7.52	11.46	58.22
	3	H	HN2	DSPS	1	1
	8.01	11.97	59.8
	4	H	HN3	DSPS	1	1
	8.7	10.6	59.13
	5	C	C12	DSPS	1	1
	6.83	10.34	59.89
	6	H	H12A	DSPS	1	1
	6.75	9.39	59.41
	7	C	C13	DSPS	1	1
	7.35	10.12	61.32
	8	O	O13A	DSPS	1	1
	8.07	11.03	61.81
	9	O	O13B	DSPS	1	1
	7.13	9.01	61.88
	10	C	C11	DSPS	1	1
	5.47	11.08	59.96
	11	H	H11A	DSPS	1	1
	5.06	11.21	58.92
	12	H	H11B	DSPS	1	1
	5.62	12.09	60.39
	13	P	P	DSPS	1	1
	3.31	9.59	60.34
	14	O	O13	DSPS	1	1
	2.37	10.52	59.7
	15	O	O14	DSPS	1	1
	2.8	8.7	61.41
	16	O	O12	DSPS	1	1
	4.58	10.37	60.82
	17	O	O11	DSPS	1	1
	3.95	8.77	59.18
	18	C	C1	DSPS	1	1
	4.68	7.56	59.3
	19	H	HA	DSPS	1	1
	4.19	6.85	60.01
	20	H	HB	DSPS	1	1
	5.68	7.78	59.7
	21	C	C2	DSPS	1	1
	4.82	6.92	57.89
	22	H	HS	DSPS	1	1
	5.43	5.98	57.99
	23	O	O21	DSPS	1	1
	5.43	7.84	56.94
	24	C	C21	DSPS	1	1
	6.73	7.95	57.06
	25	O	O22	DSPS	1	1
	7.4	7.48	57.96
	26	C	C22	DSPS	1	1
	7.28	8.96	56
	27	H	H2R	DSPS	1	1
	8.22	9.35	56.43
	28	H	H2S	DSPS	1	1
	6.5	9.74	55.89
	29	C	C3	DSPS	1	1
	3.46	6.43	57.34
	30	H	HX	DSPS	1	1
	3.06	5.76	58.11
	31	H	HY	DSPS	1	1
	3.65	5.81	56.43
	32	O	O31	DSPS	1	1
	2.49	7.48	57.12
	33	C	C31	DSPS	1	1
	2.54	8.03	55.92
	34	O	O32	DSPS	1	1
	3.27	7.73	55
	35	C	C32	DSPS	1	1
	1.47	9.11	55.85
	36	H	H2X	DSPS	1	1
	1.74	9.91	56.56
	37	H	H2Y	DSPS	1	1
	0.54	8.61	56.22
	38	C	C23	DSPS	1	1
	7.61	8.44	54.57
	39	H	H3R	DSPS	1	1
	6.68	7.96	54.18
	40	H	H3S	DSPS	1	1
	8.47	7.75	54.6
	41	C	C24	DSPS	1	1
	8.14	9.36	53.49
	42	H	H4R	DSPS	1	1
	8.53	8.8	52.61
	43	H	H4S	DSPS	1	1
	9	9.97	53.81
	44	C	C25	DSPS	1	1
	7.05	10.11	52.82
	45	H	H5R	DSPS	1	1
	6.73	10.76	53.65
	46	H	H5S	DSPS	1	1
	6.13	9.53	52.57
	47	C	C26	DSPS	1	1
	7.69	10.66	51.54
	48	H	H6R	DSPS	1	1
	7.9	9.89	50.78
	49	H	H6S	DSPS	1	1
	8.63	11.21	51.84
	50	C	C27	DSPS	1	1
	6.78	11.63	50.92
	51	H	H7R	DSPS	1	1
	6.79	12.04	51.91
	52	H	H7S	DSPS	1	1
	5.73	11.35	50.69
	53	C	C28	DSPS	1	1
	7.32	12.81	50.14
	54	H	H8R	DSPS	1	1
	8.19	13.2	50.67
	55	H	H8S	DSPS	1	1
	6.67	13.68	50.12
	56	C	C29	DSPS	1	1
	7.43	12.27	48.76
	57	H	H9R	DSPS	1	1
	6.43	11.8	48.58
	58	H	H9S	DSPS	1	1
	8.23	11.5	48.83
	59	C	C210	DSPS	1	1
	7.66	13.2	47.6
	60	H	H10R	DSPS	1	1
	7.95	12.59	46.73
	61	H	H10S	DSPS	1	1
	8.37	14.01	47.84
	62	C	C211	DSPS	1	1
	6.52	14.05	47.27
	63	H	H11R	DSPS	1	1
	6.42	14.56	48.27
	64	H	H11S	DSPS	1	1
	5.61	13.53	46.96
	65	C	C212	DSPS	1	1
	6.85	15.16	46.32
	66	H	H12R	DSPS	1	1
	7.31	15.77	47.05
	67	H	H12S	DSPS	1	1
	6.2	15.98	46.13
	68	C	C213	DSPS	1	1
	7.58	14.88	45.04
	69	H	H13R	DSPS	1	1
	8.62	14.55	45.12
	70	H	H13S	DSPS	1	1
	7.69	15.86	44.6
	71	C	C214	DSPS	1	1
	6.73	14.02	44.13
	72	H	H14R	DSPS	1	1
	6.64	13.06	44.68
	73	H	H14S	DSPS	1	1
	7.31	13.83	43.2
	74	C	C215	DSPS	1	1
	5.31	14.59	43.89
	75	H	H15R	DSPS	1	1
	4.74	14.41	44.83
	76	H	H15S	DSPS	1	1
	4.84	14.02	43.07
	77	C	C216	DSPS	1	1
	5.16	16.12	43.64
	78	H	H16R	DSPS	1	1
	5.92	16.57	44.22
	79	H	H16S	DSPS	1	1
	4.27	16.69	43.88
	80	C	C217	DSPS	1	1
	5.23	16.51	42.25
	81	H	H17R	DSPS	1	1
	6.07	15.83	42.16
	82	H	H17S	DSPS	1	1
	4.75	15.76	41.68
	83	C	C218	DSPS	1	1
	4.92	17.96	41.61
	84	H	H18R	DSPS	1	1
	4.94	18.85	42.25
	85	H	H18S	DSPS	1	1
	5.72	18.42	41.02
	86	H	H18T	DSPS	1	1
	3.94	18.12	41.15
	87	C	C33	DSPS	1	1
	1.15	9.64	54.43
	88	H	H3X	DSPS	1	1
	0.13	10.09	54.48
	89	H	H3Y	DSPS	1	1
	1.13	8.82	53.69
	90	C	C34	DSPS	1	1
	2.08	10.74	53.91
	91	H	H4X	DSPS	1	1
	3.15	10.42	53.9
	92	H	H4Y	DSPS	1	1
	2.01	11.62	54.59
	93	C	C35	DSPS	1	1
	1.72	11.2	52.49
	94	H	H5X	DSPS	1	1
	2.15	12.21	52.52
	95	H	H5Y	DSPS	1	1
	0.62	11.32	52.35
	96	C	C36	DSPS	1	1
	2.38	10.42	51.32
	97	H	H6X	DSPS	1	1
	2.28	9.33	51.52
	98	H	H6Y	DSPS	1	1
	3.46	10.69	51.34
	99	C	C37	DSPS	1	1
	1.8	10.65	49.9
	100	H	H7X	DSPS	1	1
	1.72	11.7	49.73
	101	H	H7Y	DSPS	1	1
	0.74	10.32	49.85
	102	C	C38	DSPS	1	1
	2.57	10.21	48.64
	103	H	H8X	DSPS	1	1
	2.17	10.74	47.75
	104	H	H8Y	DSPS	1	1
	2.34	9.14	48.47
	105	C	C39	DSPS	1	1
	4.09	10.42	48.57
	106	H	H9X	DSPS	1	1
	4.54	9.82	49.39
	107	H	H9Y	DSPS	1	1
	4.37	11.49	48.74
	108	C	C310	DSPS	1	1
	4.65	9.91	47.22
	109	H	H10X	DSPS	1	1
	4.09	8.98	46.98
	110	H	H10Y	DSPS	1	1
	5.73	9.68	47.31
	111	C	C311	DSPS	1	1
	4.46	10.89	46.05
	112	H	H11X	DSPS	1	1
	4.94	11.85	46.29
	113	H	H11Y	DSPS	1	1
	3.38	11.05	46.02
	114	C	C312	DSPS	1	1
	4.99	10.45	44.67
	115	H	H12X	DSPS	1	1
	6.07	10.23	44.78
	116	H	H12Y	DSPS	1	1
	4.88	11.3	43.96
	117	C	C313	DSPS	1	1
	4.32	9.22	44.04
	118	H	H13X	DSPS	1	1
	3.22	9.35	43.93
	119	H	H13Y	DSPS	1	1
	4.5	8.34	44.7
	120	C	C314	DSPS	1	1
	4.94	8.88	42.69
	121	H	H14X	DSPS	1	1
	4.57	7.88	42.35
	122	H	H14Y	DSPS	1	1
	6.05	8.82	42.78
	123	C	C315	DSPS	1	1
	4.65	9.83	41.54
	124	H	H15X	DSPS	1	1
	5.09	10.84	41.7
	125	H	H15Y	DSPS	1	1
	3.54	9.96	41.46
	126	C	C316	DSPS	1	1
	5.26	9.17	40.29
	127	H	H16X	DSPS	1	1
	4.61	8.31	39.99
	128	H	H16Y	DSPS	1	1
	6.29	8.82	40.5
	129	C	C317	DSPS	1	1
	5.32	10.08	39.13
	130	H	H17X	DSPS	1	1
	5.46	9.53	38.17
	131	H	H17Y	DSPS	1	1
	6.17	10.79	39.23
	132	C	C318	DSPS	1	1
	4	10.79	39.13
	133	H	H18X	DSPS	1	1
	3.72	11.04	38.1
	134	H	H18Y	DSPS	1	1
	3.16	10.24	39.41
	135	H	H18Z	DSPS	1	1
	3.98	11.66	39.82

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

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

