# --------------------------------------------------------------------------
#
# 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 SAPS.gro
#
#---------------------------------------------------------------------------

data_SAPS

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

_entry.id	SAPS

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

_chemical.entry_id	SAPS
_chemical.name_common	'SAPS'

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

_chemical_formula.entry_id	SAPS
_chemical_formula.structural	'C44H79NO10P'

###############
## 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	SAPS	1	1
	48.93	57.38	58.87
	2	H	HN1	SAPS	1	1
	48.39	58.01	59.5
	3	H	HN2	SAPS	1	1
	49.21	57.9	58.02
	4	H	HN3	SAPS	1	1
	48.39	56.51	58.68
	5	C	C12	SAPS	1	1
	50.13	56.96	59.64
	6	H	H12A	SAPS	1	1
	50.51	57.82	60.15
	7	C	C13	SAPS	1	1
	49.82	55.83	60.65
	8	O	O13A	SAPS	1	1
	48.62	55.47	60.72
	9	O	O13B	SAPS	1	1
	50.64	55.47	61.52
	10	C	C11	SAPS	1	1
	51.21	56.44	58.71
	11	H	H11A	SAPS	1	1
	51.31	57.04	57.77
	12	H	H11B	SAPS	1	1
	50.88	55.42	58.41
	13	P	P	SAPS	1	1
	53.76	57.02	58.86
	14	O	O13	SAPS	1	1
	53.47	58.4	58.43
	15	O	O14	SAPS	1	1
	54.83	56.8	59.87
	16	O	O12	SAPS	1	1
	52.43	56.39	59.44
	17	O	O11	SAPS	1	1
	53.99	56.13	57.59
	18	C	C1	SAPS	1	1
	54.53	54.83	57.75
	19	H	HA	SAPS	1	1
	55.63	54.9	57.79
	20	H	HB	SAPS	1	1
	54.12	54.41	58.65
	21	C	C2	SAPS	1	1
	54.25	53.89	56.61
	22	H	HS	SAPS	1	1
	54.83	52.94	56.69
	23	O	O21	SAPS	1	1
	54.8	54.66	55.54
	24	C	C21	SAPS	1	1
	54.13	54.76	54.45
	25	O	O22	SAPS	1	1
	53.03	54.35	54.17
	26	C	C22	SAPS	1	1
	54.85	55.29	53.25
	27	H	H2R	SAPS	1	1
	54.53	54.95	52.24
	28	H	H2S	SAPS	1	1
	54.56	56.28	53.54
	29	C	C3	SAPS	1	1
	52.71	53.5	56.54
	30	H	HX	SAPS	1	1
	52.44	53.11	57.53
	31	H	HY	SAPS	1	1
	52.64	52.66	55.79
	32	O	O31	SAPS	1	1
	51.83	54.62	56.27
	33	C	C31	SAPS	1	1
	50.56	54.35	56.12
	34	O	O32	SAPS	1	1
	49.99	53.36	56.55
	35	C	C32	SAPS	1	1
	49.87	55.55	55.44
	36	H	H2X	SAPS	1	1
	50.36	56.48	55.78
	37	H	H2Y	SAPS	1	1
	48.8	55.54	55.74
	38	C	C23	SAPS	1	1
	56.25	55.48	53.1
	39	H	H3R	SAPS	1	1
	56.68	54.75	52.34
	40	H	H3S	SAPS	1	1
	56.77	55.32	54.09
	41	C	C24	SAPS	1	1
	56.46	56.94	52.67
	42	H	H4R	SAPS	1	1
	57.41	57.09	53.19
	43	H	H4S	SAPS	1	1
	56.14	57.67	53.41
	44	C	C25	SAPS	1	1
	56.28	57.42	51.2
	45	H	H5R	SAPS	1	1
	56.59	56.9	50.27
	46	C	C26	SAPS	1	1
	55.76	58.46	50.73
	47	H	H6R	SAPS	1	1
	55.85	58.56	49.63
	48	C	C27	SAPS	1	1
	55.18	59.37	51.7
	49	H	H7R	SAPS	1	1
	55.96	59.91	52.27
	50	H	H7S	SAPS	1	1
	54.67	58.72	52.45
	51	C	C28	SAPS	1	1
	54.12	60.15	51.01
	52	H	H8R	SAPS	1	1
	54.44	61.11	50.58
	53	C	C29	SAPS	1	1
	52.85	59.71	50.87
	54	H	H9R	SAPS	1	1
	52.12	60.41	50.44
	55	C	C210	SAPS	1	1
	52.27	58.38	51.37
	56	H	H10R	SAPS	1	1
	51.16	58.39	51.33
	57	H	H10S	SAPS	1	1
	52.49	58.3	52.46
	58	C	C211	SAPS	1	1
	52.67	57.02	50.85
	59	H	H11R	SAPS	1	1
	52.4	56.25	51.59
	60	C	C212	SAPS	1	1
	53.15	56.61	49.65
	61	H	H12R	SAPS	1	1
	53.46	55.57	49.52
	62	C	C213	SAPS	1	1
	53.45	57.38	48.41
	63	H	H13R	SAPS	1	1
	53.72	56.69	47.59
	64	H	H13S	SAPS	1	1
	54.29	58.09	48.52
	65	C	C214	SAPS	1	1
	52.27	58.05	47.84
	66	H	H14R	SAPS	1	1
	51.28	57.55	47.98
	67	C	C215	SAPS	1	1
	52.43	59.19	47.17
	68	H	H15R	SAPS	1	1
	51.62	59.62	46.75
	69	C	C216	SAPS	1	1
	53.5	60.13	46.76
	70	H	H16R	SAPS	1	1
	54.47	59.74	47.1
	71	H	H16S	SAPS	1	1
	53.28	61.13	47.17
	72	C	C217	SAPS	1	1
	53.58	60.45	45.27
	73	H	H17R	SAPS	1	1
	54.11	59.57	44.91
	74	H	H17S	SAPS	1	1
	54.36	61.16	44.99
	75	C	C218	SAPS	1	1
	52.26	60.91	44.59
	76	H	H18R	SAPS	1	1
	51.76	61.61	45.26
	77	H	H18S	SAPS	1	1
	51.53	60.06	44.51
	78	C	C219	SAPS	1	1
	52.45	61.57	43.19
	79	H	H19R	SAPS	1	1
	52.77	62.6	43.39
	80	H	H19S	SAPS	1	1
	51.48	61.56	42.61
	81	C	C220	SAPS	1	1
	53.55	61.14	42.23
	82	H	H20R	SAPS	1	1
	54.5	60.74	42.64
	83	H	H20S	SAPS	1	1
	53.66	61.69	41.29
	84	H	H20T	SAPS	1	1
	53.1	60.49	41.56
	85	C	C33	SAPS	1	1
	49.9	55.43	53.91
	86	H	H3X	SAPS	1	1
	50.92	55.15	53.59
	87	H	H3Y	SAPS	1	1
	49.64	56.4	53.44
	88	C	C34	SAPS	1	1
	48.88	54.37	53.48
	89	H	H4X	SAPS	1	1
	47.87	54.63	53.88
	90	H	H4Y	SAPS	1	1
	49.16	53.4	53.94
	91	C	C35	SAPS	1	1
	48.74	54.25	51.96
	92	H	H5X	SAPS	1	1
	48.39	55.23	51.57
	93	H	H5Y	SAPS	1	1
	47.96	53.52	51.69
	94	C	C36	SAPS	1	1
	50	53.86	51.21
	95	H	H6X	SAPS	1	1
	50.41	52.88	51.56
	96	H	H6Y	SAPS	1	1
	50.75	54.66	51.37
	97	C	C37	SAPS	1	1
	49.66	53.75	49.73
	98	H	H7X	SAPS	1	1
	49.02	54.57	49.37
	99	H	H7Y	SAPS	1	1
	48.95	52.93	49.64
	100	C	C38	SAPS	1	1
	50.91	53.48	48.93
	101	H	H8X	SAPS	1	1
	51.48	52.64	49.42
	102	H	H8Y	SAPS	1	1
	51.63	54.31	48.9
	103	C	C39	SAPS	1	1
	50.54	53.04	47.54
	104	H	H9X	SAPS	1	1
	49.54	52.58	47.41
	105	H	H9Y	SAPS	1	1
	51.11	52.16	47.65
	106	C	C310	SAPS	1	1
	50.96	54	46.43
	107	H	H10X	SAPS	1	1
	52.04	54.25	46.56
	108	H	H10Y	SAPS	1	1
	50.28	54.85	46.35
	109	C	C311	SAPS	1	1
	50.9	53.55	45.05
	110	H	H11X	SAPS	1	1
	50.06	52.9	44.86
	111	H	H11Y	SAPS	1	1
	52	53.31	44.96
	112	C	C312	SAPS	1	1
	50.91	54.34	43.85
	113	H	H12X	SAPS	1	1
	51.75	55	43.91
	114	H	H12Y	SAPS	1	1
	49.95	54.64	44.16
	115	C	C313	SAPS	1	1
	50.69	53.95	42.44
	116	H	H13X	SAPS	1	1
	50.66	53.19	41.76
	117	H	H13Y	SAPS	1	1
	51.48	53.15	42.32
	118	C	C314	SAPS	1	1
	50.02	54.71	41.26
	119	H	H14X	SAPS	1	1
	48.98	54.73	41.21
	120	H	H14Y	SAPS	1	1
	49.85	53.83	40.48
	121	C	C315	SAPS	1	1
	50.72	56.22	40.76
	122	H	H15X	SAPS	1	1
	51.76	56.32	40.33
	123	H	H15Y	SAPS	1	1
	51.56	56.51	41.3
	124	C	C316	SAPS	1	1
	50.19	57.11	39.76
	125	H	H16X	SAPS	1	1
	49.51	57.6	40.38
	126	H	H16Y	SAPS	1	1
	49.6	56.73	38.95
	127	C	C317	SAPS	1	1
	51.3	58	39.34
	128	H	H17X	SAPS	1	1
	51.94	58.38	40.14
	129	H	H17Y	SAPS	1	1
	50.8	58.87	38.94
	130	C	C318	SAPS	1	1
	52.51	57.49	38.73
	131	H	H18X	SAPS	1	1
	52.48	56.78	37.91
	132	H	H18Y	SAPS	1	1
	53.28	57.05	39.43
	133	H	H18Z	SAPS	1	1
	52.74	58.51	38.47

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

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

