# --------------------------------------------------------------------------
#
# 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 SAPE.gro
#
#---------------------------------------------------------------------------

data_SAPE

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

_entry.id	SAPE

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

_chemical.entry_id	SAPE
_chemical.name_common	'SAPE'

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

_chemical_formula.entry_id	SAPE
_chemical_formula.structural	'C43H81NO8P'

###############
## 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	SAPE	1	1
	53.14	23.71	62.05
	2	H	HN1	SAPE	1	1
	53.97	23.38	62.59
	3	H	HN2	SAPE	1	1
	53.27	24.71	61.81
	4	H	HN3	SAPE	1	1
	52.28	23.56	62.63
	5	C	C12	SAPE	1	1
	52.99	23.06	60.71
	6	H	H12A	SAPE	1	1
	51.98	23.35	60.33
	7	H	H12B	SAPE	1	1
	53.07	21.97	60.81
	8	C	C11	SAPE	1	1
	54.06	23.59	59.76
	9	H	H11A	SAPE	1	1
	54.21	24.67	59.98
	10	H	H11B	SAPE	1	1
	53.69	23.52	58.7
	11	P	P	SAPE	1	1
	56.19	22.53	58.71
	12	O	O13	SAPE	1	1
	56.35	23.83	58.01
	13	O	O14	SAPE	1	1
	57.37	21.76	59.13
	14	O	O12	SAPE	1	1
	55.26	22.83	59.97
	15	O	O11	SAPE	1	1
	55.28	21.57	57.84
	16	C	C1	SAPE	1	1
	54.7	20.43	58.49
	17	H	HA	SAPE	1	1
	55.46	19.8	59
	18	H	HB	SAPE	1	1
	53.94	20.76	59.24
	19	C	C2	SAPE	1	1
	54.01	19.45	57.51
	20	H	HS	SAPE	1	1
	53.84	18.5	58.06
	21	O	O21	SAPE	1	1
	54.82	19.23	56.36
	22	C	C21	SAPE	1	1
	55.85	18.46	56.5
	23	O	O22	SAPE	1	1
	56.05	17.64	57.39
	24	C	C22	SAPE	1	1
	56.7	18.7	55.24
	25	H	H2R	SAPE	1	1
	57.71	18.39	55.53
	26	H	H2S	SAPE	1	1
	56.33	18.06	54.41
	27	C	C3	SAPE	1	1
	52.67	20	56.98
	28	H	HX	SAPE	1	1
	52.12	20.33	57.88
	29	H	HY	SAPE	1	1
	52.1	19.18	56.48
	30	O	O31	SAPE	1	1
	52.86	21.14	56.13
	31	C	C31	SAPE	1	1
	52.63	21.01	54.85
	32	O	O32	SAPE	1	1
	52.15	20.04	54.28
	33	C	C32	SAPE	1	1
	53.11	22.29	54.2
	34	H	H2X	SAPE	1	1
	54.22	22.34	54.3
	35	H	H2Y	SAPE	1	1
	52.67	23.15	54.72
	36	C	C23	SAPE	1	1
	56.7	20.19	54.79
	37	H	H3R	SAPE	1	1
	56.81	20.84	55.69
	38	H	H3S	SAPE	1	1
	55.7	20.45	54.36
	39	C	C24	SAPE	1	1
	57.81	20.51	53.76
	40	H	H4R	SAPE	1	1
	57.63	19.83	52.9
	41	H	H4S	SAPE	1	1
	58.79	20.2	54.18
	42	C	C25	SAPE	1	1
	57.88	21.95	53.27
	43	H	H5R	SAPE	1	1
	57.61	22.72	54.01
	44	C	C26	SAPE	1	1
	58.26	22.33	52.02
	45	H	H6R	SAPE	1	1
	58.31	23.41	51.8
	46	C	C27	SAPE	1	1
	58.67	21.4	50.9
	47	H	H7R	SAPE	1	1
	58.84	20.39	51.32
	48	H	H7S	SAPE	1	1
	59.65	21.69	50.45
	49	C	C28	SAPE	1	1
	57.66	21.21	49.8
	50	H	H8R	SAPE	1	1
	57.01	20.35	50
	51	C	C29	SAPE	1	1
	57.52	21.89	48.65
	52	H	H9R	SAPE	1	1
	56.67	21.6	48
	53	C	C210	SAPE	1	1
	58.35	23.05	48.12
	54	H	H10R	SAPE	1	1
	59.14	23.36	48.84
	55	H	H10S	SAPE	1	1
	57.73	23.96	47.99
	56	C	C211	SAPE	1	1
	59	22.69	46.81
	57	H	H11R	SAPE	1	1
	60.02	22.27	46.91
	58	C	C212	SAPE	1	1
	58.45	22.84	45.59
	59	H	H12R	SAPE	1	1
	59.06	22.55	44.71
	60	C	C213	SAPE	1	1
	57.07	23.41	45.31
	61	H	H13R	SAPE	1	1
	56.54	23.69	46.24
	62	H	H13S	SAPE	1	1
	56.41	22.66	44.81
	63	C	C214	SAPE	1	1
	57.16	24.66	44.47
	64	H	H14R	SAPE	1	1
	57.18	25.6	45.04
	65	C	C215	SAPE	1	1
	57.11	24.71	43.13
	66	H	H15R	SAPE	1	1
	57.36	25.66	42.63
	67	C	C216	SAPE	1	1
	56.95	23.48	42.26
	68	H	H16R	SAPE	1	1
	57	22.54	42.84
	69	H	H16S	SAPE	1	1
	57.72	23.48	41.46
	70	C	C217	SAPE	1	1
	55.62	23.2	41.58
	71	H	H17R	SAPE	1	1
	54.68	23.33	42.18
	72	H	H17S	SAPE	1	1
	55.62	22.28	40.97
	73	C	C218	SAPE	1	1
	55.42	24.1	40.52
	74	H	H18R	SAPE	1	1
	56.16	24.14	39.7
	75	H	H18S	SAPE	1	1
	55.72	25.08	40.97
	76	C	C219	SAPE	1	1
	53.97	23.83	40.02
	77	H	H19R	SAPE	1	1
	53.2	24.02	40.81
	78	H	H19S	SAPE	1	1
	53.99	22.99	39.31
	79	C	C220	SAPE	1	1
	53.36	24.59	38.95
	80	H	H20R	SAPE	1	1
	53.12	25.44	39.47
	81	H	H20S	SAPE	1	1
	52.4	24.75	38.5
	82	H	H20T	SAPE	1	1
	54.11	24.61	38.13
	83	C	C33	SAPE	1	1
	52.73	22.33	52.72
	84	H	H3X	SAPE	1	1
	52.77	23.4	52.41
	85	H	H3Y	SAPE	1	1
	51.69	21.97	52.56
	86	C	C34	SAPE	1	1
	53.71	21.5	51.91
	87	H	H4X	SAPE	1	1
	54.12	20.66	52.51
	88	H	H4Y	SAPE	1	1
	54.57	22.16	51.65
	89	C	C35	SAPE	1	1
	53.08	20.92	50.67
	90	H	H5X	SAPE	1	1
	52.22	20.24	50.93
	91	H	H5Y	SAPE	1	1
	53.83	20.32	50.11
	92	C	C36	SAPE	1	1
	52.67	22	49.73
	93	H	H6X	SAPE	1	1
	53.52	22.52	49.23
	94	H	H6Y	SAPE	1	1
	52.03	22.8	50.18
	95	C	C37	SAPE	1	1
	51.87	21.36	48.65
	96	H	H7X	SAPE	1	1
	52	22.24	48.01
	97	H	H7Y	SAPE	1	1
	50.85	21.14	49.05
	98	C	C38	SAPE	1	1
	52.26	20.23	47.73
	99	H	H8X	SAPE	1	1
	51.42	20.01	47.03
	100	H	H8Y	SAPE	1	1
	52.4	19.38	48.41
	101	C	C39	SAPE	1	1
	53.51	20.59	46.94
	102	H	H9X	SAPE	1	1
	54.25	20.78	47.75
	103	H	H9Y	SAPE	1	1
	53.37	21.5	46.32
	104	C	C310	SAPE	1	1
	54.06	19.42	46.12
	105	H	H10X	SAPE	1	1
	53.9	18.52	46.75
	106	H	H10Y	SAPE	1	1
	55.15	19.56	46.02
	107	C	C311	SAPE	1	1
	53.54	19.26	44.68
	108	H	H11X	SAPE	1	1
	52.43	19.25	44.65
	109	H	H11Y	SAPE	1	1
	53.84	18.27	44.27
	110	C	C312	SAPE	1	1
	54.04	20.35	43.71
	111	H	H12X	SAPE	1	1
	55.01	20.08	43.25
	112	H	H12Y	SAPE	1	1
	54.21	21.32	44.24
	113	C	C313	SAPE	1	1
	52.98	20.6	42.63
	114	H	H13X	SAPE	1	1
	53.42	21.34	41.92
	115	H	H13Y	SAPE	1	1
	52.07	21.07	43.06
	116	C	C314	SAPE	1	1
	52.61	19.31	41.89
	117	H	H14X	SAPE	1	1
	52.02	18.61	42.53
	118	H	H14Y	SAPE	1	1
	53.56	18.8	41.61
	119	C	C315	SAPE	1	1
	51.82	19.48	40.62
	120	H	H15X	SAPE	1	1
	50.97	20.19	40.78
	121	H	H15Y	SAPE	1	1
	51.41	18.49	40.33
	122	C	C316	SAPE	1	1
	52.69	20.03	39.5
	123	H	H16X	SAPE	1	1
	52.78	21.14	39.71
	124	H	H16Y	SAPE	1	1
	52.06	19.74	38.61
	125	C	C317	SAPE	1	1
	54.1	19.56	39.21
	126	H	H17X	SAPE	1	1
	54.03	18.49	38.96
	127	H	H17Y	SAPE	1	1
	54.75	19.86	40.04
	128	C	C318	SAPE	1	1
	54.84	20.21	38.09
	129	H	H18X	SAPE	1	1
	54.19	20.01	37.21
	130	H	H18Y	SAPE	1	1
	55.85	19.94	37.77
	131	H	H18Z	SAPE	1	1
	54.95	21.28	38.41

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

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

