# --------------------------------------------------------------------------
#
# 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 DAPS.gro
#
#---------------------------------------------------------------------------

data_DAPS

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

_entry.id	DAPS

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

_chemical.entry_id	DAPS
_chemical.name_common	'DAPS'

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

_chemical_formula.entry_id	DAPS
_chemical_formula.structural	'C46H83NO10P'

###############
## 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	DAPS	1	1
	42.06	72.68	58.01
	2	H	HN1	DAPS	1	1
	42.12	71.66	57.85
	3	H	HN2	DAPS	1	1
	42.08	73.15	57.08
	4	H	HN3	DAPS	1	1
	42.82	73.03	58.64
	5	C	C12	DAPS	1	1
	40.75	72.95	58.65
	6	H	H12A	DAPS	1	1
	40.64	72.18	59.36
	7	C	C13	DAPS	1	1
	40.67	74.07	59.69
	8	O	O13A	DAPS	1	1
	41.75	74.39	60.26
	9	O	O13B	DAPS	1	1
	39.54	74.4	60.11
	10	C	C11	DAPS	1	1
	39.65	72.94	57.53
	11	H	H11A	DAPS	1	1
	39.84	73.54	56.63
	12	H	H11B	DAPS	1	1
	38.73	73.38	57.96
	13	P	P	DAPS	1	1
	38.35	71.54	55.83
	14	O	O13	DAPS	1	1
	37.28	72.5	56.18
	15	O	O14	DAPS	1	1
	38.04	70.1	55.75
	16	O	O12	DAPS	1	1
	39.49	71.65	56.96
	17	O	O11	DAPS	1	1
	39.11	72.05	54.53
	18	C	C1	DAPS	1	1
	38.53	71.76	53.24
	19	H	HA	DAPS	1	1
	38.62	72.64	52.57
	20	H	HB	DAPS	1	1
	37.43	71.64	53.34
	21	C	C2	DAPS	1	1
	39.26	70.55	52.57
	22	H	HS	DAPS	1	1
	39.06	69.66	53.23
	23	O	O21	DAPS	1	1
	40.64	70.86	52.5
	24	C	C21	DAPS	1	1
	41.46	69.87	52.33
	25	O	O22	DAPS	1	1
	41.22	68.68	52.39
	26	C	C22	DAPS	1	1
	42.76	70.52	51.94
	27	H	H2R	DAPS	1	1
	43.57	69.85	52.27
	28	H	H2S	DAPS	1	1
	42.95	71.49	52.42
	29	C	C3	DAPS	1	1
	38.83	70.18	51.12
	30	H	HX	DAPS	1	1
	38.14	69.42	51.43
	31	H	HY	DAPS	1	1
	39.44	69.43	50.6
	32	O	O31	DAPS	1	1
	38.37	71.29	50.28
	33	C	C31	DAPS	1	1
	37.71	71.3	49.11
	34	O	O32	DAPS	1	1
	37.15	70.46	48.5
	35	C	C32	DAPS	1	1
	37.82	72.54	48.36
	36	H	H2X	DAPS	1	1
	38.63	72.3	47.64
	37	H	H2Y	DAPS	1	1
	37.95	73.38	49
	38	C	C23	DAPS	1	1
	42.66	70.84	50.45
	39	H	H3R	DAPS	1	1
	43.48	71.58	50.27
	40	H	H3S	DAPS	1	1
	41.71	71.28	50.11
	41	C	C24	DAPS	1	1
	42.86	69.57	49.67
	42	H	H4R	DAPS	1	1
	43.59	69.1	50.36
	43	H	H4S	DAPS	1	1
	43.25	69.95	48.7
	44	C	C25	DAPS	1	1
	41.99	68.4	49.43
	45	H	H5R	DAPS	1	1
	42.17	67.54	50.08
	46	C	C26	DAPS	1	1
	41.06	68.32	48.49
	47	H	H6R	DAPS	1	1
	40.39	67.47	48.54
	48	C	C27	DAPS	1	1
	40.7	69.38	47.5
	49	H	H7R	DAPS	1	1
	41.18	70.34	47.79
	50	H	H7S	DAPS	1	1
	39.61	69.54	47.6
	51	C	C28	DAPS	1	1
	41.04	68.9	46.11
	52	H	H8R	DAPS	1	1
	41.63	67.98	46.01
	53	C	C29	DAPS	1	1
	40.78	69.56	44.98
	54	H	H9R	DAPS	1	1
	40.98	69.1	43.99
	55	C	C210	DAPS	1	1
	40.09	70.89	44.93
	56	H	H10R	DAPS	1	1
	40.57	71.51	44.14
	57	H	H10S	DAPS	1	1
	40.06	71.43	45.88
	58	C	C211	DAPS	1	1
	38.7	70.58	44.64
	59	H	H11R	DAPS	1	1
	37.87	70.77	45.36
	60	C	C212	DAPS	1	1
	38.42	70.53	43.38
	61	H	H12R	DAPS	1	1
	37.35	70.29	43.36
	62	C	C213	DAPS	1	1
	39.26	70.78	42.09
	63	H	H13R	DAPS	1	1
	38.72	70.22	41.24
	64	H	H13S	DAPS	1	1
	40.04	70.12	41.73
	65	C	C214	DAPS	1	1
	39.5	72.35	42.03
	66	H	H14R	DAPS	1	1
	39.88	72.87	42.89
	67	C	C215	DAPS	1	1
	39.23	73.29	41.14
	68	H	H15R	DAPS	1	1
	39.03	74.39	41.31
	69	C	C216	DAPS	1	1
	38.64	72.97	39.95
	70	H	H16R	DAPS	1	1
	37.73	73.8	40.14
	71	H	H16S	DAPS	1	1
	37.71	72.6	39.98
	72	C	C217	DAPS	1	1
	39.4	72.19	38.39
	73	H	H17R	DAPS	1	1
	39.07	72.66	37.26
	74	H	H17S	DAPS	1	1
	38.9	72.25	37.34
	75	C	C218	DAPS	1	1
	40.53	71.74	38.33
	76	H	H18R	DAPS	1	1
	40.08	70.74	38.5
	77	H	H18S	DAPS	1	1
	40.76	72.33	39.22
	78	C	C219	DAPS	1	1
	41.05	72.1	36.97
	79	H	H19R	DAPS	1	1
	42.02	71.85	37.12
	80	H	H19S	DAPS	1	1
	41.14	73.09	36.5
	81	C	C220	DAPS	1	1
	40.36	71.31	35.96
	82	H	H20R	DAPS	1	1
	40.6	71.4	34.92
	83	H	H20S	DAPS	1	1
	39.61	71.95	35.81
	84	H	H20T	DAPS	1	1
	40.05	70.28	36.26
	85	C	C33	DAPS	1	1
	36.61	72.78	47.5
	86	H	H3X	DAPS	1	1
	35.71	72.61	48.12
	87	H	H3Y	DAPS	1	1
	36.79	72.04	46.68
	88	C	C34	DAPS	1	1
	36.45	74.15	46.93
	89	H	H4X	DAPS	1	1
	36.1	74.77	47.78
	90	H	H4Y	DAPS	1	1
	35.56	74.34	46.32
	91	C	C35	DAPS	1	1
	37.77	74.41	46.2
	92	H	H5X	DAPS	1	1
	38.19	73.78	45.43
	93	C	C36	DAPS	1	1
	38.48	75.44	46.49
	94	H	H6X	DAPS	1	1
	39.49	75.7	46.1
	95	C	C37	DAPS	1	1
	37.84	76.19	47.5
	96	H	H7X	DAPS	1	1
	37.03	76.92	47.21
	97	H	H7Y	DAPS	1	1
	38.54	76.85	47.2
	98	C	C38	DAPS	1	1
	37.96	75.88	48.99
	99	H	H8X	DAPS	1	1
	37.07	76.3	49.5
	100	C	C39	DAPS	1	1
	39.03	75.56	49.74
	101	H	H9X	DAPS	1	1
	38.91	75.45	50.83
	102	C	C310	DAPS	1	1
	40.45	75.4	49.26
	103	H	H10X	DAPS	1	1
	41.12	75.84	50.02
	104	H	H10Y	DAPS	1	1
	40.64	75.95	48.32
	105	C	C311	DAPS	1	1
	40.81	73.96	49.06
	106	H	H11X	DAPS	1	1
	40.32	73.23	49.72
	107	C	C312	DAPS	1	1
	41.67	73.51	48.14
	108	H	H12X	DAPS	1	1
	41.76	72.42	48.03
	109	C	C313	DAPS	1	1
	42.41	74.35	47.14
	110	H	H13X	DAPS	1	1
	42.67	75.37	47.5
	111	H	H13Y	DAPS	1	1
	41.74	74.49	46.26
	112	C	C314	DAPS	1	1
	43.66	73.65	46.73
	113	H	H14X	DAPS	1	1
	44.4	73.38	47.51
	114	C	C315	DAPS	1	1
	43.96	73.33	45.49
	115	H	H15X	DAPS	1	1
	44.79	72.71	45.48
	116	C	C316	DAPS	1	1
	43.3	73.5	44.17
	117	H	H16X	DAPS	1	1
	43.78	74.38	43.7
	118	H	H16Y	DAPS	1	1
	42.24	73.73	44.31
	119	C	C317	DAPS	1	1
	43.29	72.28	43.23
	120	H	H17X	DAPS	1	1
	42.55	71.53	43.6
	121	H	H17Y	DAPS	1	1
	44.27	71.76	43.23
	122	C	C318	DAPS	1	1
	42.87	72.71	41.82
	123	H	H18X	DAPS	1	1
	43.76	73.15	41.31
	124	H	H18Y	DAPS	1	1
	42.03	73.41	41.86
	125	C	C319	DAPS	1	1
	42.49	71.59	40.96
	126	H	H19X	DAPS	1	1
	42.43	71.85	39.87
	127	H	H19Y	DAPS	1	1
	41.53	71.08	41.18
	128	C	C320	DAPS	1	1
	43.63	70.69	41.3
	129	H	H20X	DAPS	1	1
	43.33	70.14	40.57
	130	H	H20Y	DAPS	1	1
	43.53	69.82	41.98
	131	H	H20Z	DAPS	1	1
	44.59	70.89	40.84

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

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

