# --------------------------------------------------------------------------
#
# 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 POPI2D.gro
#
#---------------------------------------------------------------------------

data_POPI2D

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

_entry.id	POPI2D

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

_chemical.entry_id	POPI2D
_chemical.name_common	'POPI2D'

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

_chemical_formula.entry_id	POPI2D
_chemical_formula.structural	'C43H85O19P3'

###############
## 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	POPI2D	1	1
	34.3	64.8	62.61
	2	H	H2	POPI2D	1	1
	33.69	65.63	62.12
	3	O	O2	POPI2D	1	1
	35.65	64.93	62.17
	4	H	HO2	POPI2D	1	1
	35.5	65.33	61.3
	5	C	C13	POPI2D	1	1
	34.06	64.9	64.18
	6	H	H3	POPI2D	1	1
	33.04	65.29	64.42
	7	O	O3	POPI2D	1	1
	35.3	65.46	64.95
	8	P	P3	POPI2D	1	1
	36.74	64.68	65.81
	9	O	OP32	POPI2D	1	1
	36.83	63.15	65.66
	10	O	OP33	POPI2D	1	1
	37.92	65.22	65.01
	11	O	OP34	POPI2D	1	1
	36.72	65.08	67.29
	12	C	C14	POPI2D	1	1
	34.35	63.59	64.69
	13	H	H4	POPI2D	1	1
	35.31	63.34	64.25
	14	O	O4	POPI2D	1	1
	34.05	63.49	66.09
	15	P	P4	POPI2D	1	1
	33.08	63.84	67.29
	16	O	OP42	POPI2D	1	1
	33.57	65.09	68.18
	17	H	HP42	POPI2D	1	1
	34.07	65.69	67.62
	18	O	OP43	POPI2D	1	1
	33.13	62.65	68.26
	19	O	OP44	POPI2D	1	1
	31.7	64.27	66.82
	20	C	C15	POPI2D	1	1
	33.74	62.37	64.14
	21	H	H5	POPI2D	1	1
	32.69	62.3	64.25
	22	O	O5	POPI2D	1	1
	34.32	61.22	64.79
	23	H	HO5	POPI2D	1	1
	34.17	60.49	64.21
	24	C	C16	POPI2D	1	1
	34.12	62.34	62.66
	25	H	H6	POPI2D	1	1
	35.22	62.35	62.55
	26	O	O6	POPI2D	1	1
	33.71	61.12	62.09
	27	H	HO6	POPI2D	1	1
	33.78	61.23	61.14
	28	C	C11	POPI2D	1	1
	33.58	63.57	61.92
	29	H	H1	POPI2D	1	1
	32.48	63.52	62.07
	30	P	P	POPI2D	1	1
	32.99	63.82	59.25
	31	O	O13	POPI2D	1	1
	32.67	65.25	59.4
	32	O	O14	POPI2D	1	1
	31.86	62.86	59.22
	33	O	O12	POPI2D	1	1
	33.96	63.41	60.52
	34	O	O11	POPI2D	1	1
	33.9	63.56	58
	35	C	C1	POPI2D	1	1
	35.28	63.85	57.81
	36	H	HA	POPI2D	1	1
	35.69	63.06	57.14
	37	H	HB	POPI2D	1	1
	35.87	63.82	58.75
	38	C	C2	POPI2D	1	1
	35.53	65.19	57.06
	39	H	HS	POPI2D	1	1
	35.21	66.01	57.74
	40	O	O21	POPI2D	1	1
	34.73	65.15	55.87
	41	C	C21	POPI2D	1	1
	34.28	66.29	55.47
	42	O	O22	POPI2D	1	1
	34.47	67.38	55.98
	43	C	C22	POPI2D	1	1
	33.46	66.01	54.21
	44	H	H2R	POPI2D	1	1
	32.41	65.81	54.41
	45	H	H2S	POPI2D	1	1
	33.92	65.23	53.58
	46	C	C3	POPI2D	1	1
	37.05	65.39	56.71
	47	H	HX	POPI2D	1	1
	37.22	66.41	56.3
	48	H	HY	POPI2D	1	1
	37.62	65.37	57.67
	49	O	O31	POPI2D	1	1
	37.56	64.34	55.84
	50	C	C31	POPI2D	1	1
	37.43	64.59	54.52
	51	O	O32	POPI2D	1	1
	36.97	65.6	54.04
	52	C	C32	POPI2D	1	1
	37.98	63.43	53.65
	53	H	H2X	POPI2D	1	1
	38.07	62.51	54.26
	54	H	H2Y	POPI2D	1	1
	39	63.73	53.31
	55	C	C23	POPI2D	1	1
	33.62	67.21	53.39
	56	H	H3R	POPI2D	1	1
	34.65	67.22	53.09
	57	H	H3S	POPI2D	1	1
	33.22	68.14	53.88
	58	C	C24	POPI2D	1	1
	33.26	67.16	51.94
	59	H	H4R	POPI2D	1	1
	33.46	68.09	51.44
	60	H	H4S	POPI2D	1	1
	32.39	67.42	52.37
	61	C	C25	POPI2D	1	1
	33.32	65.91	51.04
	62	H	H5R	POPI2D	1	1
	33.03	65.05	51.63
	63	H	H5S	POPI2D	1	1
	34.36	66.12	50.78
	64	C	C26	POPI2D	1	1
	32.57	65.7	49.69
	65	H	H6R	POPI2D	1	1
	33.04	66.54	49.1
	66	H	H6S	POPI2D	1	1
	31.45	65.69	49.81
	67	C	C27	POPI2D	1	1
	32.86	64.77	48.59
	68	H	H7R	POPI2D	1	1
	32.43	63.85	49.04
	69	H	H7S	POPI2D	1	1
	33.97	64.84	48.54
	70	C	C28	POPI2D	1	1
	32.2	65.2	47.26
	71	H	H8R	POPI2D	1	1
	32.51	66.24	46.98
	72	H	H8S	POPI2D	1	1
	31.09	65.26	47.39
	73	C	C29	POPI2D	1	1
	32.54	64.18	46.19
	74	H	H91	POPI2D	1	1
	31.81	63.42	46
	75	C	C210	POPI2D	1	1
	33.65	64.03	45.47
	76	H	H101	POPI2D	1	1
	33.79	63.4	44.6
	77	C	C211	POPI2D	1	1
	34.81	64.81	45.53
	78	H	H11R	POPI2D	1	1
	34.33	65.7	45.93
	79	H	H11S	POPI2D	1	1
	35.07	65	44.46
	80	C	C212	POPI2D	1	1
	36.2	64.4	45.95
	81	H	H12R	POPI2D	1	1
	36.26	64.17	47.02
	82	H	H12S	POPI2D	1	1
	36.95	65.17	45.7
	83	C	C213	POPI2D	1	1
	36.82	63.51	44.93
	84	H	H13R	POPI2D	1	1
	36.02	62.91	44.48
	85	H	H13S	POPI2D	1	1
	37.35	62.9	45.64
	86	C	C214	POPI2D	1	1
	37.79	64.2	43.93
	87	H	H14R	POPI2D	1	1
	38.64	63.6	43.58
	88	H	H14S	POPI2D	1	1
	38.38	65.01	44.4
	89	C	C215	POPI2D	1	1
	37.18	64.54	42.59
	90	H	H15R	POPI2D	1	1
	36.58	65.44	42.69
	91	H	H15S	POPI2D	1	1
	36.54	63.7	42.22
	92	C	C216	POPI2D	1	1
	38.19	64.91	41.55
	93	H	H16R	POPI2D	1	1
	39.24	65.08	41.96
	94	H	H16S	POPI2D	1	1
	37.92	65.69	40.83
	95	C	C217	POPI2D	1	1
	38.08	63.86	40.53
	96	H	H17R	POPI2D	1	1
	37.38	63.11	40.18
	97	H	H17S	POPI2D	1	1
	38.59	63.37	41.33
	98	C	C218	POPI2D	1	1
	38.98	64.06	39.55
	99	H	H18R	POPI2D	1	1
	39.15	63.19	39.09
	100	H	H18S	POPI2D	1	1
	39.2	64.65	38.67
	101	H	H18T	POPI2D	1	1
	39.75	63.97	40.31
	102	C	C33	POPI2D	1	1
	37.21	63.22	52.34
	103	H	H3X	POPI2D	1	1
	37.93	62.92	51.54
	104	H	H3Y	POPI2D	1	1
	36.75	64.17	52.01
	105	C	C34	POPI2D	1	1
	36.17	62.1	52.43
	106	H	H4X	POPI2D	1	1
	35.24	62.51	52.87
	107	H	H4Y	POPI2D	1	1
	36.53	61.31	53.12
	108	C	C35	POPI2D	1	1
	35.91	61.41	51.08
	109	H	H5X	POPI2D	1	1
	35.13	60.64	51.26
	110	H	H5Y	POPI2D	1	1
	36.83	60.85	50.78
	111	C	C36	POPI2D	1	1
	35.44	62.3	49.91
	112	H	H6X	POPI2D	1	1
	36.32	62.67	49.33
	113	H	H6Y	POPI2D	1	1
	34.91	63.19	50.31
	114	C	C37	POPI2D	1	1
	34.5	61.54	48.96
	115	H	H7X	POPI2D	1	1
	34.16	62.2	48.13
	116	H	H7Y	POPI2D	1	1
	33.59	61.24	49.52
	117	C	C38	POPI2D	1	1
	35.14	60.27	48.38
	118	H	H8X	POPI2D	1	1
	35.31	59.56	49.22
	119	H	H8Y	POPI2D	1	1
	36.13	60.48	47.93
	120	C	C39	POPI2D	1	1
	34.19	59.57	47.39
	121	H	H9X	POPI2D	1	1
	33.18	59.57	47.84
	122	H	H9Y	POPI2D	1	1
	34.52	58.51	47.28
	123	C	C310	POPI2D	1	1
	34.08	60.21	46
	124	H	H10X	POPI2D	1	1
	35.05	60.66	45.68
	125	H	H10Y	POPI2D	1	1
	33.32	61.02	46.03
	126	C	C311	POPI2D	1	1
	33.7	59.17	44.94
	127	H	H11X	POPI2D	1	1
	34.25	58.23	45.17
	128	H	H11Y	POPI2D	1	1
	34.01	59.5	43.92
	129	C	C312	POPI2D	1	1
	32.2	58.87	44.9
	130	H	H12X	POPI2D	1	1
	31.71	59.1	45.86
	131	H	H12Y	POPI2D	1	1
	32.08	57.77	44.72
	132	C	C313	POPI2D	1	1
	31.53	59.58	43.73
	133	H	H13X	POPI2D	1	1
	30.55	59.12	43.65
	134	H	H13Y	POPI2D	1	1
	32.09	59.41	42.79
	135	C	C314	POPI2D	1	1
	31.2	61.06	43.91
	136	H	H14X	POPI2D	1	1
	32.14	61.65	43.94
	137	H	H14Y	POPI2D	1	1
	30.65	61.2	44.86
	138	C	C315	POPI2D	1	1
	30.31	61.58	42.78
	139	H	H15X	POPI2D	1	1
	29.88	62.56	43.02
	140	H	H15Y	POPI2D	1	1
	29.46	60.85	42.66
	141	C	C316	POPI2D	1	1
	31.06	61.67	41.47
	142	H	H16X	POPI2D	1	1
	32.17	61.61	41.58
	143	H	H16Y	POPI2D	1	1
	30.71	60.77	40.96
	144	H	H16Z	POPI2D	1	1
	30.82	62.57	40.87

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

_cell.entry_id	POPI2D
_cell.length_a	50
_cell.length_b	50
_cell.length_c	50
_cell.angle_alpha	90
_cell.angle_beta	90
_cell.angle_gamma	90

