# --------------------------------------------------------------------------
#
# 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 PNPI2B.gro
#
#---------------------------------------------------------------------------

data_PNPI2B

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

_entry.id	PNPI2B

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

_chemical.entry_id	PNPI2B
_chemical.name_common	'PNPI2B'

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

_chemical_formula.entry_id	PNPI2B
_chemical_formula.structural	'C43H83O19P3'

###############
## 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	PNPI2B	1	1
	17.4	68.96	62.48
	2	H	H2	PNPI2B	1	1
	17.99	69.73	61.88
	3	O	O2	PNPI2B	1	1
	18.21	67.81	62.52
	4	H	HO2	PNPI2B	1	1
	19.01	68.04	62.05
	5	C	C13	PNPI2B	1	1
	17.12	69.42	63.9
	6	H	H3	PNPI2B	1	1
	16.68	70.15	63.23
	7	O	O3	PNPI2B	1	1
	17.63	70.38	64.74
	8	P	P3	PNPI2B	1	1
	16.54	71.63	65.11
	9	O	OP32	PNPI2B	1	1
	17.79	72.43	65.12
	10	O	OP33	PNPI2B	1	1
	15.79	71.28	66.4
	11	O	OP34	PNPI2B	1	1
	15.59	71.83	63.92
	12	C	C14	PNPI2B	1	1
	16.29	68.46	64.81
	13	H	H4	PNPI2B	1	1
	16.9	67.53	64.76
	14	O	O4	PNPI2B	1	1
	16.25	68.71	66.25
	15	H	HO4	PNPI2B	1	1
	15.86	69.63	66.31
	16	C	C15	PNPI2B	1	1
	14.91	68.34	64.18
	17	H	H5	PNPI2B	1	1
	14.47	69.37	64.15
	18	O	O5	PNPI2B	1	1
	14.06	67.61	65.05
	19	P	P5	PNPI2B	1	1
	12.92	66.52	65.37
	20	O	OP52	PNPI2B	1	1
	12.1	65.84	64.22
	21	H	HP52	PNPI2B	1	1
	12.51	64.98	64.05
	22	O	OP53	PNPI2B	1	1
	11.81	67.07	66.29
	23	O	OP54	PNPI2B	1	1
	13.73	65.38	65.95
	24	C	C16	PNPI2B	1	1
	15.14	67.85	62.73
	25	H	H6	PNPI2B	1	1
	15.72	66.91	62.76
	26	O	O6	PNPI2B	1	1
	13.9	67.64	62.11
	27	H	HO6	PNPI2B	1	1
	13.34	68.42	62.22
	28	C	C11	PNPI2B	1	1
	15.98	68.82	61.87
	29	H	H1	PNPI2B	1	1
	15.41	69.81	61.91
	30	P	P	PNPI2B	1	1
	16.1	69.55	59.33
	31	O	O13	PNPI2B	1	1
	17.33	70.36	59.34
	32	O	O14	PNPI2B	1	1
	14.79	70.23	59.29
	33	O	O12	PNPI2B	1	1
	16.12	68.41	60.52
	34	O	O11	PNPI2B	1	1
	16.15	68.56	58.11
	35	C	C1	PNPI2B	1	1
	15.56	67.25	58.08
	36	H	HA	PNPI2B	1	1
	14.74	67.1	58.83
	37	H	HB	PNPI2B	1	1
	16.34	66.49	58.32
	38	C	C2	PNPI2B	1	1
	14.97	66.96	56.67
	39	H	HS	PNPI2B	1	1
	15.03	65.88	56.43
	40	O	O21	PNPI2B	1	1
	15.63	67.7	55.65
	41	C	C21	PNPI2B	1	1
	16.87	67.46	55.51
	42	O	O22	PNPI2B	1	1
	17.53	66.51	55.91
	43	C	C22	PNPI2B	1	1
	17.34	68.67	54.74
	44	H	H2R	PNPI2B	1	1
	18.33	68.41	54.75
	45	H	H2S	PNPI2B	1	1
	17.3	69.6	55.31
	46	C	C3	PNPI2B	1	1
	13.5	67.42	56.63
	47	H	HX	PNPI2B	1	1
	12.88	66.71	57.25
	48	H	HY	PNPI2B	1	1
	13.49	68.41	57.14
	49	O	O31	PNPI2B	1	1
	13.03	67.64	55.27
	50	C	C31	PNPI2B	1	1
	12.65	66.51	54.68
	51	O	O32	PNPI2B	1	1
	12.48	65.49	55.25
	52	C	C32	PNPI2B	1	1
	12.32	66.52	53.22
	53	H	H2X	PNPI2B	1	1
	11.93	67.46	52.87
	54	H	H2Y	PNPI2B	1	1
	11.5	65.79	53.08
	55	C	C23	PNPI2B	1	1
	17.08	68.78	53.23
	56	H	H3R	PNPI2B	1	1
	17.24	67.79	52.73
	57	H	H3S	PNPI2B	1	1
	17.77	69.54	52.77
	58	C	C24	PNPI2B	1	1
	15.8	69.45	52.94
	59	H	H4R	PNPI2B	1	1
	15.88	70.48	53.38
	60	H	H4S	PNPI2B	1	1
	15.04	68.87	53.49
	61	C	C25	PNPI2B	1	1
	15.6	69.56	51.43
	62	H	H5R	PNPI2B	1	1
	15.52	68.53	51.01
	63	H	H5S	PNPI2B	1	1
	16.49	70.04	50.96
	64	C	C26	PNPI2B	1	1
	14.36	70.38	51.06
	65	H	H6R	PNPI2B	1	1
	14.37	71.36	51.59
	66	H	H6S	PNPI2B	1	1
	13.48	69.79	51.4
	67	C	C27	PNPI2B	1	1
	14.21	70.71	49.58
	68	H	H7R	PNPI2B	1	1
	13.16	71.03	49.39
	69	H	H7S	PNPI2B	1	1
	14.4	69.8	48.97
	70	C	C28	PNPI2B	1	1
	15.1	71.92	49.18
	71	H	H8R	PNPI2B	1	1
	16.13	71.74	49.57
	72	H	H8S	PNPI2B	1	1
	14.71	72.84	49.63
	73	C	C29	PNPI2B	1	1
	15.01	72.09	47.71
	74	H	H91	PNPI2B	1	1
	14.57	72.92	47.18
	75	C	C210	PNPI2B	1	1
	15.57	71.26	46.94
	76	H	H101	PNPI2B	1	1
	15.54	71.37	45.86
	77	C	C211	PNPI2B	1	1
	16.34	70.16	47.29
	78	H	H11R	PNPI2B	1	1
	16.61	70.04	48.4
	79	H	H11S	PNPI2B	1	1
	17.2	70.51	46.75
	80	C	C212	PNPI2B	1	1
	16.07	68.93	46.6
	81	H	H121	PNPI2B	1	1
	16.26	68.37	47.56
	82	C	C213	PNPI2B	1	1
	16.36	68.49	45.28
	83	H	H131	PNPI2B	1	1
	16.72	67.45	45.16
	84	C	C214	PNPI2B	1	1
	17.02	69.1	44.03
	85	H	H14R	PNPI2B	1	1
	16.75	70.11	44.22
	86	H	H14S	PNPI2B	1	1
	16.48	68.82	43.17
	87	C	C215	PNPI2B	1	1
	18.42	69.07	43.39
	88	H	H151	PNPI2B	1	1
	19.3	69.16	43.8
	89	C	C216	PNPI2B	1	1
	19.31	69.23	42.42
	90	H	H161	PNPI2B	1	1
	20.44	69.54	42.65
	91	C	C217	PNPI2B	1	1
	18.68	69.72	41.28
	92	H	H17R	PNPI2B	1	1
	17.55	69.86	41.23
	93	H	H17S	PNPI2B	1	1
	19.26	69.41	40.49
	94	C	C218	PNPI2B	1	1
	19.21	70.84	41.94
	95	H	H18R	PNPI2B	1	1
	18.18	71.07	42.41
	96	H	H18S	PNPI2B	1	1
	20.06	71.55	41.75
	97	H	H18T	PNPI2B	1	1
	19.25	71.62	41.32
	98	C	C33	PNPI2B	1	1
	13.56	66.17	52.4
	99	H	H3X	PNPI2B	1	1
	14	65.22	52.77
	100	H	H3Y	PNPI2B	1	1
	14.31	66.97	52.54
	101	C	C34	PNPI2B	1	1
	13.2	65.99	50.92
	102	H	H4X	PNPI2B	1	1
	13.01	66.99	50.46
	103	H	H4Y	PNPI2B	1	1
	12.24	65.43	50.85
	104	C	C35	PNPI2B	1	1
	14.28	65.2	50.17
	105	H	H5X	PNPI2B	1	1
	14.38	64.21	50.69
	106	H	H5Y	PNPI2B	1	1
	15.25	65.72	50.21
	107	C	C36	PNPI2B	1	1
	13.88	64.96	48.72
	108	H	H6X	PNPI2B	1	1
	13.76	65.94	48.22
	109	H	H6Y	PNPI2B	1	1
	12.9	64.45	48.78
	110	C	C37	PNPI2B	1	1
	14.79	64.04	47.88
	111	H	H7X	PNPI2B	1	1
	14.29	63.88	46.9
	112	H	H7Y	PNPI2B	1	1
	14.88	63.06	48.38
	113	C	C38	PNPI2B	1	1
	16.21	64.57	47.67
	114	H	H8X	PNPI2B	1	1
	16.71	64.58	48.66
	115	H	H8Y	PNPI2B	1	1
	16.11	65.6	47.34
	116	C	C39	PNPI2B	1	1
	17.12	63.81	46.71
	117	H	H9X	PNPI2B	1	1
	17.37	62.86	47.23
	118	H	H9Y	PNPI2B	1	1
	18.09	64.32	46.55
	119	C	C310	PNPI2B	1	1
	16.53	63.47	45.34
	120	H	H10X	PNPI2B	1	1
	15.66	62.84	45.58
	121	H	H10Y	PNPI2B	1	1
	17.25	62.85	44.75
	122	C	C311	PNPI2B	1	1
	15.98	64.64	44.51
	123	H	H11X	PNPI2B	1	1
	15.62	65.48	45.14
	124	H	H11Y	PNPI2B	1	1
	15.09	64.25	43.94
	125	C	C312	PNPI2B	1	1
	16.91	65.13	43.41
	126	H	H12X	PNPI2B	1	1
	17.14	64.26	42.75
	127	H	H12Y	PNPI2B	1	1
	17.86	65.53	43.8
	128	C	C313	PNPI2B	1	1
	16.21	66.15	42.55
	129	H	H13X	PNPI2B	1	1
	16.94	66.91	42.17
	130	H	H13Y	PNPI2B	1	1
	15.41	66.72	43.09
	131	C	C314	PNPI2B	1	1
	15.71	65.54	41.25
	132	H	H14X	PNPI2B	1	1
	14.76	65	41.43
	133	H	H14Y	PNPI2B	1	1
	16.23	64.64	40.93
	134	C	C315	PNPI2B	1	1
	15.92	66.63	40.13
	135	H	H15X	PNPI2B	1	1
	15.69	66.14	39.17
	136	H	H15Y	PNPI2B	1	1
	16.94	66.87	39.93
	137	C	C316	PNPI2B	1	1
	15.41	68.07	40.37
	138	H	H16X	PNPI2B	1	1
	15.68	68.74	41.17
	139	H	H16Y	PNPI2B	1	1
	14.55	68.5	39.76
	140	H	H16Z	PNPI2B	1	1
	14.99	67.64	41.26

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

_cell.entry_id	PNPI2B
_cell.length_a	50
_cell.length_b	50
_cell.length_c	50
_cell.angle_alpha	90
_cell.angle_beta	90
_cell.angle_gamma	90

