# --------------------------------------------------------------------------
#
# 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 DMPI2A.gro
#
#---------------------------------------------------------------------------

data_DMPI2A

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

_entry.id	DMPI2A

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

_chemical.entry_id	DMPI2A
_chemical.name_common	'DMPI2A'

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

_chemical_formula.entry_id	DMPI2A
_chemical_formula.structural	'C37H77O19P3'

###############
## 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	C	C12	DMPI2A	1	1
	51.35	1.82	60.24
	2	H	H2	DMPI2A	1	1
	51.88	2.62	59.55
	3	O	O2	DMPI2A	1	1
	51.92	0.65	59.9
	4	H	HO2	DMPI2A	1	1
	52.8	0.75	60.28
	5	C	C13	DMPI2A	1	1
	51.56	2.25	61.66
	6	H	H3	DMPI2A	1	1
	51.72	3.41	61.56
	7	O	O3	DMPI2A	1	1
	51.98	0.71	62.31
	8	P	P3	DMPI2A	1	1
	50.55	-0.61	63.11
	9	O	OP32	DMPI2A	1	1
	49.6	-1.72	63.89
	10	H	HP32	DMPI2A	1	1
	49.38	-1.5	64.82
	11	O	OP33	DMPI2A	1	1
	50.33	-0.26	64.59
	12	O	OP34	DMPI2A	1	1
	49.26	-0.57	62.49
	13	C	C14	DMPI2A	1	1
	50.8	1.95	62.73
	14	H	H4	DMPI2A	1	1
	50.66	1.64	63.7
	15	O	O4	DMPI2A	1	1
	51.35	2.04	64.14
	16	H	HO4	DMPI2A	1	1
	52.23	2.28	64.32
	17	C	C15	DMPI2A	1	1
	49.43	2.25	62.46
	18	H	H5	DMPI2A	1	1
	49.05	3.05	61.84
	19	O	O5	DMPI2A	1	1
	49.27	3.42	63.36
	20	P	P5	DMPI2A	1	1
	50.5	4.66	63.9
	21	O	OP52	DMPI2A	1	1
	51.77	4.85	63.07
	22	O	OP53	DMPI2A	1	1
	51.03	4.29	65.29
	23	O	OP54	DMPI2A	1	1
	49.89	6.03	64.04
	24	C	C16	DMPI2A	1	1
	49.11	1.42	60.97
	25	H	H6	DMPI2A	1	1
	49.58	0.39	60.79
	26	O	O6	DMPI2A	1	1
	47.75	1.22	60.64
	27	H	HO6	DMPI2A	1	1
	47.76	0.44	60.04
	28	C	C11	DMPI2A	1	1
	49.92	2.08	59.86
	29	H	H1	DMPI2A	1	1
	49.54	3.11	59.89
	30	P	P	DMPI2A	1	1
	49.96	2.14	57.18
	31	O	O13	DMPI2A	1	1
	49.11	3.33	57.08
	32	O	O14	DMPI2A	1	1
	51.4	2.31	56.95
	33	O	O11	DMPI2A	1	1
	49.38	1.03	56.23
	34	O	O12	DMPI2A	1	1
	49.61	1.43	58.61
	35	C	C1	DMPI2A	1	1
	48.08	0.48	56.5
	36	H	HA	DMPI2A	1	1
	47.34	1.23	56.84
	37	H	HB	DMPI2A	1	1
	48.18	-0.32	57.27
	38	C	C2	DMPI2A	1	1
	47.54	-0.12	55.2
	39	H	HS	DMPI2A	1	1
	46.64	-0.74	55.42
	40	O	O21	DMPI2A	1	1
	48.59	-0.93	54.72
	41	C	C21	DMPI2A	1	1
	48.38	-1.59	53.67
	42	O	O22	DMPI2A	1	1
	47.3	-1.95	53.21
	43	C	C22	DMPI2A	1	1
	49.78	-2.07	53.3
	44	H	H2R	DMPI2A	1	1
	50.04	-2.57	54.27
	45	H	H2S	DMPI2A	1	1
	50.58	-1.37	53.13
	46	C	C3	DMPI2A	1	1
	47.11	0.96	54.16
	47	H	HX	DMPI2A	1	1
	46.24	1.49	54.62
	48	H	HY	DMPI2A	1	1
	46.75	0.46	53.23
	49	O	O31	DMPI2A	1	1
	48.14	1.93	53.89
	50	C	C31	DMPI2A	1	1
	48.92	1.72	52.85
	51	O	O32	DMPI2A	1	1
	48.74	0.87	51.99
	52	C	C32	DMPI2A	1	1
	50.08	2.72	52.88
	53	H	H2X	DMPI2A	1	1
	50.98	2.13	53.15
	54	H	H2Y	DMPI2A	1	1
	49.9	3.45	53.69
	55	C	C23	DMPI2A	1	1
	49.81	-2.97	52.08
	56	H	H3R	DMPI2A	1	1
	48.75	-3.29	52.21
	57	H	H3S	DMPI2A	1	1
	50.66	-3.74	52.11
	58	C	C24	DMPI2A	1	1
	49.58	-2.83	50.69
	59	H	H4R	DMPI2A	1	1
	48.61	-2.31	50.61
	60	H	H4S	DMPI2A	1	1
	49.43	-3.79	50.11
	61	C	C25	DMPI2A	1	1
	50.86	-2.18	50.35
	62	H	H5R	DMPI2A	1	1
	51.77	-2.83	50.39
	63	H	H5S	DMPI2A	1	1
	51.01	-1.24	50.85
	64	C	C26	DMPI2A	1	1
	50.51	-1.7	49.07
	65	H	H6R	DMPI2A	1	1
	49.47	-1.65	48.95
	66	H	H6S	DMPI2A	1	1
	50.81	-2.74	48.84
	67	C	C27	DMPI2A	1	1
	51.29	-0.74	48.24
	68	H	H7R	DMPI2A	1	1
	51.76	-1.6	47.8
	69	H	H7S	DMPI2A	1	1
	52.12	-0.27	48.77
	70	C	C28	DMPI2A	1	1
	50.55	0.12	47.1
	71	H	H8R	DMPI2A	1	1
	51.27	0.9	46.81
	72	H	H8S	DMPI2A	1	1
	49.66	0.54	47.57
	73	C	C29	DMPI2A	1	1
	50.19	-0.41	45.64
	74	H	H9R	DMPI2A	1	1
	49.62	-1.24	45.75
	75	H	H9S	DMPI2A	1	1
	50.89	-0.93	45.04
	76	C	C210	DMPI2A	1	1
	49.25	0.15	44.64
	77	H	H10R	DMPI2A	1	1
	49.8	0.99	44.23
	78	H	H10S	DMPI2A	1	1
	48.42	0.58	45.17
	79	C	C211	DMPI2A	1	1
	48.84	-0.82	43.48
	80	H	H11R	DMPI2A	1	1
	49.62	-1.21	42.89
	81	H	H11S	DMPI2A	1	1
	48.41	-0.05	42.84
	82	C	C212	DMPI2A	1	1
	47.94	-2.09	43.67
	83	H	H12R	DMPI2A	1	1
	47.13	-1.84	44.31
	84	H	H12S	DMPI2A	1	1
	48.52	-2.92	43.95
	85	C	C213	DMPI2A	1	1
	46.87	-2.73	42.82
	86	H	H13R	DMPI2A	1	1
	46.24	-2.05	42.32
	87	H	H13S	DMPI2A	1	1
	46.21	-3.43	43.39
	88	C	C214	DMPI2A	1	1
	47.57	-3.24	41.71
	89	H	H14R	DMPI2A	1	1
	46.93	-3.79	41.06
	90	H	H14S	DMPI2A	1	1
	48.2	-2.5	41.21
	91	H	H14T	DMPI2A	1	1
	48.3	-3.85	42.18
	92	C	C33	DMPI2A	1	1
	50.4	3.42	51.54
	93	H	H3X	DMPI2A	1	1
	50.54	2.68	50.72
	94	H	H3Y	DMPI2A	1	1
	51.38	3.92	51.71
	95	C	C34	DMPI2A	1	1
	49.41	4.5	51.11
	96	H	H4X	DMPI2A	1	1
	49.2	5.17	51.98
	97	H	H4Y	DMPI2A	1	1
	48.45	4.02	50.82
	98	C	C35	DMPI2A	1	1
	49.92	5.4	49.97
	99	H	H5X	DMPI2A	1	1
	50.95	5.77	50.18
	100	H	H5Y	DMPI2A	1	1
	49.22	6.27	49.98
	101	C	C36	DMPI2A	1	1
	49.78	4.89	48.54
	102	H	H6X	DMPI2A	1	1
	50.5	4.08	48.29
	103	H	H6Y	DMPI2A	1	1
	49.99	5.75	47.89
	104	C	C37	DMPI2A	1	1
	48.37	4.44	48.2
	105	H	H7X	DMPI2A	1	1
	47.6	5.17	48.55
	106	H	H7Y	DMPI2A	1	1
	48.21	3.48	48.76
	107	C	C38	DMPI2A	1	1
	48.2	4.24	46.71
	108	H	H8X	DMPI2A	1	1
	49.06	3.64	46.31
	109	H	H8Y	DMPI2A	1	1
	48.07	5.14	46.1
	110	C	C39	DMPI2A	1	1
	46.92	3.55	46.46
	111	H	H9X	DMPI2A	1	1
	46	3.89	46.99
	112	H	H9Y	DMPI2A	1	1
	47.24	2.64	46.88
	113	C	C310	DMPI2A	1	1
	46.63	3.37	45.03
	114	H	H10X	DMPI2A	1	1
	45.56	3.02	45.16
	115	H	H10Y	DMPI2A	1	1
	47.33	2.66	44.47
	116	C	C311	DMPI2A	1	1
	46.16	4.5	44.24
	117	H	H11X	DMPI2A	1	1
	47.03	5.1	44.02
	118	H	H11Y	DMPI2A	1	1
	45.49	4.94	45.02
	119	C	C312	DMPI2A	1	1
	45.36	4.23	42.98
	120	H	H12X	DMPI2A	1	1
	44.99	5.24	42.71
	121	H	H12Y	DMPI2A	1	1
	44.44	3.71	43.17
	122	C	C313	DMPI2A	1	1
	46.13	3.65	41.78
	123	H	H13X	DMPI2A	1	1
	45.49	3.77	40.91
	124	H	H13Y	DMPI2A	1	1
	46.31	2.57	41.78
	125	C	C314	DMPI2A	1	1
	47.47	4.3	41.5
	126	H	H14X	DMPI2A	1	1
	47.44	5.4	41.61
	127	H	H14Y	DMPI2A	1	1
	48.23	3.99	42.23
	128	H	H14Z	DMPI2A	1	1
	47.73	4.05	40.44

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

_cell.entry_id	DMPI2A
_cell.length_a	50
_cell.length_b	50
_cell.length_c	50
_cell.angle_alpha	90
_cell.angle_beta	90
_cell.angle_gamma	90

