# --------------------------------------------------------------------------
#
# 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 DAPA.gro
#
#---------------------------------------------------------------------------

data_DAPA

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

_entry.id	DAPA

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

_chemical.entry_id	DAPA
_chemical.name_common	'DAPA'

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

_chemical_formula.entry_id	DAPA
_chemical_formula.structural	'C43H83O8P'

###############
## 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	P	P	DAPA	1	1
	61.47	69.05	57.17
	2	O	O13	DAPA	1	1
	60.55	68.05	57.71
	3	O	O14	DAPA	1	1
	61.88	68.95	55.76
	4	O	O12	DAPA	1	1
	62.72	68.85	58.07
	5	H	H12	DAPA	1	1
	63.39	69.52	57.88
	6	O	O11	DAPA	1	1
	60.97	70.53	57.51
	7	C	C1	DAPA	1	1
	60.09	70.79	58.6
	8	H	HA	DAPA	1	1
	60.39	71.76	59.06
	9	H	HB	DAPA	1	1
	60.23	70.04	59.41
	10	C	C2	DAPA	1	1
	58.58	70.79	58.14
	11	H	HS	DAPA	1	1
	57.95	71.11	59
	12	O	O21	DAPA	1	1
	58.27	69.44	57.83
	13	C	C21	DAPA	1	1
	57.08	69.1	57.43
	14	O	O22	DAPA	1	1
	56.09	69.8	57.45
	15	C	C22	DAPA	1	1
	57.17	67.77	56.75
	16	H	H2R	DAPA	1	1
	56.43	67.08	57.2
	17	H	H2S	DAPA	1	1
	58.19	67.37	56.98
	18	C	C3	DAPA	1	1
	58.25	71.73	56.93
	19	H	HX	DAPA	1	1
	57.15	71.82	56.76
	20	H	HY	DAPA	1	1
	58.63	71.19	56.03
	21	O	O31	DAPA	1	1
	58.89	73.01	57.14
	22	C	C31	DAPA	1	1
	58.87	73.85	56.11
	23	O	O32	DAPA	1	1
	58.11	73.83	55.17
	24	C	C32	DAPA	1	1
	60.07	74.77	56.2
	25	H	H2X	DAPA	1	1
	60.62	74.6	57.15
	26	H	H2Y	DAPA	1	1
	59.71	75.82	56.18
	27	C	C23	DAPA	1	1
	57.06	67.92	55.23
	28	H	H3R	DAPA	1	1
	56.23	68.54	54.91
	29	H	H3S	DAPA	1	1
	56.74	67.04	54.68
	30	C	C24	DAPA	1	1
	58.46	68.16	54.65
	31	H	H4R	DAPA	1	1
	59.16	67.36	55
	32	H	H4S	DAPA	1	1
	58.83	69.12	55.02
	33	C	C25	DAPA	1	1
	58.41	68.11	53.17
	34	H	H5R	DAPA	1	1
	58.32	67.13	52.74
	35	C	C26	DAPA	1	1
	58.4	69.13	52.33
	36	H	H6R	DAPA	1	1
	58.36	68.89	51.26
	37	C	C27	DAPA	1	1
	58.42	70.58	52.69
	38	H	H7R	DAPA	1	1
	57.97	70.78	53.69
	39	H	H7S	DAPA	1	1
	57.7	71.08	52.01
	40	C	C28	DAPA	1	1
	59.82	71.16	52.64
	41	H	H8R	DAPA	1	1
	60.51	70.86	53.44
	42	C	C29	DAPA	1	1
	60.34	71.89	51.64
	43	H	H9R	DAPA	1	1
	61.35	72.32	51.71
	44	C	C210	DAPA	1	1
	59.58	72.23	50.4
	45	H	H10R	DAPA	1	1
	58.7	71.57	50.26
	46	H	H10S	DAPA	1	1
	60.22	72.01	49.53
	47	C	C211	DAPA	1	1
	59.13	73.64	50.38
	48	H	H11R	DAPA	1	1
	58.28	73.91	51.02
	49	C	C212	DAPA	1	1
	59.75	74.6	49.74
	50	H	H12R	DAPA	1	1
	59.16	75.5	49.68
	51	C	C213	DAPA	1	1
	61.01	74.55	48.9
	52	H	H13R	DAPA	1	1
	61.86	74.38	49.57
	53	H	H13S	DAPA	1	1
	61.17	75.55	48.44
	54	C	C214	DAPA	1	1
	61.26	73.62	47.78
	55	H	H14R	DAPA	1	1
	61.99	72.82	47.9
	56	C	C215	DAPA	1	1
	60.53	73.71	46.72
	57	H	H15R	DAPA	1	1
	60.67	73	45.89
	58	C	C216	DAPA	1	1
	59.46	74.78	46.71
	59	H	H16R	DAPA	1	1
	59.49	75.7	46.16
	60	H	H16S	DAPA	1	1
	58.85	75.02	47.57
	61	C	C217	DAPA	1	1
	58.33	74.22	46.16
	62	H	H17R	DAPA	1	1
	57.63	75.01	45.71
	63	H	H17S	DAPA	1	1
	58.1	73.31	46.81
	64	C	C218	DAPA	1	1
	58.25	74.4	44.82
	65	H	H18R	DAPA	1	1
	57.77	73.75	44.36
	66	H	H18S	DAPA	1	1
	58.77	73.5	45.3
	67	C	C219	DAPA	1	1
	57.62	74.15	43.28
	68	H	H19R	DAPA	1	1
	57.96	75.02	43.55
	69	H	H19S	DAPA	1	1
	56.66	74.47	43.02
	70	C	C220	DAPA	1	1
	58.33	73.34	42.07
	71	H	H20R	DAPA	1	1
	57.59	72.94	41.44
	72	H	H20S	DAPA	1	1
	59.33	73.42	41.53
	73	H	H20T	DAPA	1	1
	58.91	74.29	42.03
	74	C	C33	DAPA	1	1
	60.95	74.55	54.95
	75	H	H3X	DAPA	1	1
	61.68	75.37	54.88
	76	H	H3Y	DAPA	1	1
	60.35	74.56	54.01
	77	C	C34	DAPA	1	1
	61.65	73.2	54.98
	78	H	H4X	DAPA	1	1
	62.12	73.05	53.97
	79	H	H4Y	DAPA	1	1
	60.91	72.4	55.12
	80	C	C35	DAPA	1	1
	62.6	73	56.1
	81	H	H5X	DAPA	1	1
	62.29	72.64	57.07
	82	C	C36	DAPA	1	1
	63.86	72.89	55.88
	83	H	H6X	DAPA	1	1
	64.47	72.92	56.77
	84	C	C37	DAPA	1	1
	64.45	72.97	54.52
	85	H	H7X	DAPA	1	1
	65.54	73.18	54.34
	86	H	H7Y	DAPA	1	1
	63.84	73.82	54.3
	87	C	C38	DAPA	1	1
	64.76	72.1	53.41
	88	H	H8X	DAPA	1	1
	65.49	71.39	53.7
	89	C	C39	DAPA	1	1
	64.68	72.16	52.12
	90	H	H9X	DAPA	1	1
	64.89	71.23	51.6
	91	C	C310	DAPA	1	1
	64.16	73.28	51.36
	92	H	H10X	DAPA	1	1
	63.36	73.77	52
	93	H	H10Y	DAPA	1	1
	63.77	72.86	50.44
	94	C	C311	DAPA	1	1
	65.31	74.15	50.96
	95	H	H11X	DAPA	1	1
	65.82	74.67	51.71
	96	C	C312	DAPA	1	1
	65.88	74.63	49.9
	97	H	H12X	DAPA	1	1
	66.46	75.57	50.06
	98	C	C313	DAPA	1	1
	65.39	74.33	48.59
	99	H	H13X	DAPA	1	1
	64.28	74.24	48.61
	100	H	H13Y	DAPA	1	1
	65.84	73.34	48.57
	101	C	C314	DAPA	1	1
	65.82	75.22	47.45
	102	H	H14X	DAPA	1	1
	66.13	76.25	47.64
	103	C	C315	DAPA	1	1
	66.07	74.87	46.22
	104	H	H15X	DAPA	1	1
	66.18	75.69	45.51
	105	C	C316	DAPA	1	1
	65.99	73.49	45.71
	106	H	H16X	DAPA	1	1
	65.72	72.75	46.49
	107	H	H16Y	DAPA	1	1
	67.02	73.24	45.38
	108	C	C317	DAPA	1	1
	65.05	73.33	44.54
	109	H	H17X	DAPA	1	1
	65.2	72.29	44.18
	110	H	H17Y	DAPA	1	1
	65.28	74.02	43.7
	111	C	C318	DAPA	1	1
	63.61	73.49	44.88
	112	H	H18X	DAPA	1	1
	63.39	74.41	45.49
	113	H	H18Y	DAPA	1	1
	63.26	72.63	45.5
	114	C	C319	DAPA	1	1
	62.86	73.46	43.56
	115	H	H19X	DAPA	1	1
	61.94	73.22	44.03
	116	H	H19Y	DAPA	1	1
	62.97	72.59	42.92
	117	C	C320	DAPA	1	1
	62.84	74.7	42.68
	118	H	H20X	DAPA	1	1
	63.64	74.84	41.98
	119	H	H20Y	DAPA	1	1
	62.75	75.57	43.39
	120	H	H20Z	DAPA	1	1
	61.96	74.67	41.97

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

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

