# --------------------------------------------------------------------------
#
# 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 DAPE.gro
#
#---------------------------------------------------------------------------

data_DAPE

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

_entry.id	DAPE

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

_chemical.entry_id	DAPE
_chemical.name_common	'DAPE'

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

_chemical_formula.entry_id	DAPE
_chemical_formula.structural	'C45H85NO8P'

###############
## 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	DAPE	1	1
	35.48	22.11	56.06
	2	H	HN1	DAPE	1	1
	36.35	22.41	55.57
	3	H	HN2	DAPE	1	1
	35.58	21.18	56.5
	4	H	HN3	DAPE	1	1
	34.67	22.05	55.41
	5	C	C12	DAPE	1	1
	35.24	23.1	57.17
	6	H	H12A	DAPE	1	1
	35.09	24.11	56.72
	7	H	H12B	DAPE	1	1
	36.15	23.07	57.8
	8	C	C11	DAPE	1	1
	33.98	22.74	57.96
	9	H	H11A	DAPE	1	1
	33.92	23.39	58.87
	10	H	H11B	DAPE	1	1
	34.04	21.69	58.31
	11	P	P	DAPE	1	1
	31.39	23.02	57.82
	12	O	O13	DAPE	1	1
	31.44	22.3	59.11
	13	O	O14	DAPE	1	1
	30.38	22.63	56.84
	14	O	O12	DAPE	1	1
	32.84	22.85	57.11
	15	O	O11	DAPE	1	1
	31.33	24.57	58.14
	16	C	C1	DAPE	1	1
	32.3	25.53	57.77
	17	H	HA	DAPE	1	1
	33.25	25.13	57.33
	18	H	HB	DAPE	1	1
	32.56	26.15	58.64
	19	C	C2	DAPE	1	1
	31.79	26.4	56.69
	20	H	HS	DAPE	1	1
	30.79	26.83	56.86
	21	O	O21	DAPE	1	1
	31.72	25.57	55.59
	22	C	C21	DAPE	1	1
	31.14	26.12	54.63
	23	O	O22	DAPE	1	1
	30.63	27.23	54.53
	24	C	C22	DAPE	1	1
	31.32	25.33	53.58
	25	H	H2R	DAPE	1	1
	31	24.35	54.21
	26	H	H2S	DAPE	1	1
	32.17	24.77	53.16
	27	C	C3	DAPE	1	1
	32.78	27.53	56.5
	28	H	HX	DAPE	1	1
	33.05	28.09	57.38
	29	H	HY	DAPE	1	1
	32.1	28.33	56.03
	30	O	O31	DAPE	1	1
	34.09	27	55.99
	31	C	C31	DAPE	1	1
	34.01	27.2	54.72
	32	O	O32	DAPE	1	1
	32.97	27.63	54.29
	33	C	C32	DAPE	1	1
	35.14	26.73	53.76
	34	H	H2X	DAPE	1	1
	36.08	26.6	54.31
	35	H	H2Y	DAPE	1	1
	35.44	27.34	52.87
	36	C	C23	DAPE	1	1
	30.38	26.02	52.37
	37	H	H3R	DAPE	1	1
	30.68	26.68	51.66
	38	H	H3S	DAPE	1	1
	29.61	26.6	52.86
	39	C	C24	DAPE	1	1
	29.4	25.16	51.12
	40	H	H4R	DAPE	1	1
	30.72	25.2	50.88
	41	H	H4S	DAPE	1	1
	28.97	25.81	50.55
	42	C	C25	DAPE	1	1
	28.24	22.99	51.42
	43	H	H5R	DAPE	1	1
	27.25	23.18	51.61
	44	C	C26	DAPE	1	1
	29.12	21.55	51.49
	45	H	H6R	DAPE	1	1
	28.88	20.63	52.04
	46	C	C27	DAPE	1	1
	30.85	21.33	51.38
	47	H	H7R	DAPE	1	1
	31.55	22.03	51.96
	48	H	H7S	DAPE	1	1
	31.36	21.56	50.36
	49	C	C28	DAPE	1	1
	31.65	20.17	51.68
	50	H	H8R	DAPE	1	1
	32.29	20.2	52.58
	51	C	C29	DAPE	1	1
	31.62	19.15	50.85
	52	H	H9R	DAPE	1	1
	32.2	18.31	51.14
	53	C	C210	DAPE	1	1
	30.82	19.03	49.58
	54	H	H10R	DAPE	1	1
	30.26	19.96	49.38
	55	H	H10S	DAPE	1	1
	29.99	18.3	49.74
	56	C	C211	DAPE	1	1
	31.75	18.66	48.42
	57	H	H11R	DAPE	1	1
	32.11	17.63	48.42
	58	C	C212	DAPE	1	1
	32.26	19.43	47.43
	59	H	H12R	DAPE	1	1
	32.95	18.97	46.71
	60	C	C213	DAPE	1	1
	32.04	20.89	47.17
	61	H	H13R	DAPE	1	1
	31.2	21.26	47.78
	62	H	H13S	DAPE	1	1
	31.66	20.99	46.13
	63	C	C214	DAPE	1	1
	33.25	21.8	47.34
	64	H	H14R	DAPE	1	1
	33.28	22.42	48.25
	65	C	C215	DAPE	1	1
	34.32	21.89	46.54
	66	H	H15R	DAPE	1	1
	35.05	22.7	46.74
	67	C	C216	DAPE	1	1
	34.62	21.13	45.27
	68	H	H16R	DAPE	1	1
	33.73	20.59	44.88
	69	H	H16S	DAPE	1	1
	35.44	20.41	45.46
	70	C	C217	DAPE	1	1
	35.17	22.09	44.24
	71	H	H17R	DAPE	1	1
	35.42	21.58	43.27
	72	H	H17S	DAPE	1	1
	36.16	22.42	44.63
	73	C	C218	DAPE	1	1
	34.19	23.24	44.05
	74	H	H18R	DAPE	1	1
	34.14	23.96	44.9
	75	H	H18S	DAPE	1	1
	33.15	23.03	43.87
	76	C	C219	DAPE	1	1
	34.53	24.06	42.91
	77	H	H19R	DAPE	1	1
	35.63	23.9	42.94
	78	H	H19S	DAPE	1	1
	33.99	25	42.93
	79	C	C220	DAPE	1	1
	34.79	23.85	41.56
	80	H	H20R	DAPE	1	1
	34.83	24.58	40.73
	81	H	H20S	DAPE	1	1
	33.88	23.84	41.2
	82	H	H20T	DAPE	1	1
	35.44	22.97	41.51
	83	C	C33	DAPE	1	1
	34.53	25.66	52.9
	84	H	H3X	DAPE	1	1
	33.85	26.14	52.13
	85	H	H3Y	DAPE	1	1
	33.95	25.07	53.63
	86	C	C34	DAPE	1	1
	35.65	24.88	52.26
	87	H	H4X	DAPE	1	1
	36.13	24.29	53.07
	88	H	H4Y	DAPE	1	1
	36.38	25.64	51.91
	89	C	C35	DAPE	1	1
	35.29	24	51.1
	90	H	H5X	DAPE	1	1
	34.94	22.99	51.34
	91	C	C36	DAPE	1	1
	35.41	24.35	49.82
	92	H	H6X	DAPE	1	1
	35.16	23.59	49.06
	93	C	C37	DAPE	1	1
	35.9	25.68	49.32
	94	H	H7X	DAPE	1	1
	36.98	25.86	49.44
	95	H	H7Y	DAPE	1	1
	35.37	26.54	49.8
	96	C	C38	DAPE	1	1
	35.53	25.5	47.89
	97	H	H8X	DAPE	1	1
	36.26	25.09	47.22
	98	C	C39	DAPE	1	1
	34.75	26.3	47.27
	99	H	H9X	DAPE	1	1
	34.4	26.15	46.25
	100	C	C310	DAPE	1	1
	34.18	27.44	47.82
	101	H	H10X	DAPE	1	1
	34.17	27.9	46.78
	102	H	H10Y	DAPE	1	1
	34.71	28.3	48.31
	103	C	C311	DAPE	1	1
	32.99	26.93	48.56
	104	H	H11X	DAPE	1	1
	33.01	27.39	49.56
	105	C	C312	DAPE	1	1
	31.85	26.37	48.07
	106	H	H12X	DAPE	1	1
	30.92	26.4	48.68
	107	C	C313	DAPE	1	1
	31.66	26.17	46.61
	108	H	H13X	DAPE	1	1
	31.87	25.13	46.58
	109	H	H13Y	DAPE	1	1
	32.34	26.72	45.95
	110	C	C314	DAPE	1	1
	30.47	26.42	45.83
	111	H	H14X	DAPE	1	1
	30.5	27.38	45.47
	112	C	C315	DAPE	1	1
	29.41	25.72	45.58
	113	H	H15X	DAPE	1	1
	28.36	26.12	45.57
	114	C	C316	DAPE	1	1
	29.67	24.56	46.28
	115	H	H16X	DAPE	1	1
	28.81	24.87	46.89
	116	H	H16Y	DAPE	1	1
	30.31	24.45	47.15
	117	C	C317	DAPE	1	1
	30.19	23.3	45.61
	118	H	H17X	DAPE	1	1
	29.74	22.3	45.86
	119	H	H17Y	DAPE	1	1
	31.22	23.18	45.93
	120	C	C318	DAPE	1	1
	29.95	23.5	44.18
	121	H	H18X	DAPE	1	1
	30.24	24.46	43.72
	122	H	H18Y	DAPE	1	1
	28.93	23.7	44.19
	123	C	C319	DAPE	1	1
	30.01	22.17	43.54
	124	H	H19X	DAPE	1	1
	29.29	21.39	43.86
	125	H	H19Y	DAPE	1	1
	31.05	21.84	43.62
	126	C	C320	DAPE	1	1
	29.78	22.35	42.18
	127	H	H20X	DAPE	1	1
	30.41	23.22	41.83
	128	H	H20Y	DAPE	1	1
	28.82	22.29	41.77
	129	H	H20Z	DAPE	1	1
	30.04	21.45	41.59

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

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

