# --------------------------------------------------------------------------
#
# 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 PNPI2D.gro
#
#---------------------------------------------------------------------------

data_PNPI2D

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

_entry.id	PNPI2D

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

_chemical.entry_id	PNPI2D
_chemical.name_common	'PNPI2D'

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

_chemical_formula.entry_id	PNPI2D
_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	PNPI2D	1	1
	48.07	27.83	62.61
	2	H	H2	PNPI2D	1	1
	47.33	28.44	62.04
	3	O	O2	PNPI2D	1	1
	49.27	28.54	62.85
	4	H	HO2	PNPI2D	1	1
	49.22	29.19	62.15
	5	C	C13	PNPI2D	1	1
	47.31	27.54	63.93
	6	H	H3	PNPI2D	1	1
	46.44	26.89	63.69
	7	O	O3	PNPI2D	1	1
	46.78	28.74	64.61
	8	P	P3	PNPI2D	1	1
	45.83	30.13	64.68
	9	O	OP32	PNPI2D	1	1
	45.54	30.37	66.17
	10	O	OP33	PNPI2D	1	1
	44.45	29.87	64.08
	11	O	OP34	PNPI2D	1	1
	46.58	31.32	64.08
	12	C	C14	PNPI2D	1	1
	48.28	26.62	64.76
	13	H	H4	PNPI2D	1	1
	49.27	27.08	64.95
	14	O	O4	PNPI2D	1	1
	47.58	26.4	66.01
	15	P	P4	PNPI2D	1	1
	47.26	27.39	67.36
	16	O	OP42	PNPI2D	1	1
	45.87	28.22	67.47
	17	H	HP42	PNPI2D	1	1
	45.93	29.18	67.21
	18	O	OP43	PNPI2D	1	1
	48.44	28.29	67.72
	19	O	OP44	PNPI2D	1	1
	46.88	26.36	68.4
	20	C	C15	PNPI2D	1	1
	48.68	25.29	63.87
	21	H	H5	PNPI2D	1	1
	47.78	24.7	63.65
	22	O	O5	PNPI2D	1	1
	49.62	24.41	64.51
	23	H	HO5	PNPI2D	1	1
	49.25	24.06	65.32
	24	C	C16	PNPI2D	1	1
	49.34	25.66	62.49
	25	H	H6	PNPI2D	1	1
	50.32	26.16	62.64
	26	O	O6	PNPI2D	1	1
	49.68	24.49	61.68
	27	H	HO6	PNPI2D	1	1
	48.94	23.88	61.59
	28	C	C11	PNPI2D	1	1
	48.4	26.59	61.72
	29	H	H1	PNPI2D	1	1
	47.46	26.07	61.47
	30	P	P	PNPI2D	1	1
	48.16	27.59	59.19
	31	O	O13	PNPI2D	1	1
	47.31	28.69	59.65
	32	O	O14	PNPI2D	1	1
	47.48	26.43	58.56
	33	O	O12	PNPI2D	1	1
	49.03	27.08	60.51
	34	O	O11	PNPI2D	1	1
	49.24	28.2	58.21
	35	C	C1	PNPI2D	1	1
	49.72	29.53	58.44
	36	H	HA	PNPI2D	1	1
	50.74	29.46	58.85
	37	H	HB	PNPI2D	1	1
	49.1	30.13	59.15
	38	C	C2	PNPI2D	1	1
	49.8	30.32	57.11
	39	H	HS	PNPI2D	1	1
	49.96	31.39	57.36
	40	O	O21	PNPI2D	1	1
	48.63	30.15	56.29
	41	C	C21	PNPI2D	1	1
	47.52	30.67	56.72
	42	O	O22	PNPI2D	1	1
	47.39	31.43	57.67
	43	C	C22	PNPI2D	1	1
	46.4	30.23	55.76
	44	H	H2R	PNPI2D	1	1
	45.56	30.92	55.84
	45	H	H2S	PNPI2D	1	1
	46.04	29.25	56.13
	46	C	C3	PNPI2D	1	1
	51.02	29.81	56.31
	47	H	HX	PNPI2D	1	1
	51.9	29.98	56.97
	48	H	HY	PNPI2D	1	1
	50.96	28.71	56.16
	49	O	O31	PNPI2D	1	1
	51.17	30.56	55.09
	50	C	C31	PNPI2D	1	1
	50.56	30.01	54.04
	51	O	O32	PNPI2D	1	1
	50.01	28.93	54.02
	52	C	C32	PNPI2D	1	1
	50.69	30.91	52.81
	53	H	H2X	PNPI2D	1	1
	51.06	31.91	53.1
	54	H	H2Y	PNPI2D	1	1
	49.67	31.02	52.38
	55	C	C23	PNPI2D	1	1
	46.81	30.11	54.27
	56	H	H3R	PNPI2D	1	1
	47.67	29.42	54.18
	57	H	H3S	PNPI2D	1	1
	47.12	31.1	53.86
	58	C	C24	PNPI2D	1	1
	45.67	29.53	53.44
	59	H	H4R	PNPI2D	1	1
	44.74	30.12	53.6
	60	H	H4S	PNPI2D	1	1
	45.45	28.51	53.84
	61	C	C25	PNPI2D	1	1
	45.94	29.54	51.93
	62	H	H5R	PNPI2D	1	1
	46.41	30.48	51.61
	63	H	H5S	PNPI2D	1	1
	44.97	29.39	51.4
	64	C	C26	PNPI2D	1	1
	47.01	28.58	51.46
	65	H	H6R	PNPI2D	1	1
	47.91	28.49	52.08
	66	H	H6S	PNPI2D	1	1
	47.16	28.56	50.36
	67	C	C27	PNPI2D	1	1
	46.66	27.28	51.72
	68	H	H7R	PNPI2D	1	1
	45.5	27.37	51.63
	69	H	H7S	PNPI2D	1	1
	46.36	27.13	52.77
	70	C	C28	PNPI2D	1	1
	47.77	26.2	50.93
	71	H	H8R	PNPI2D	1	1
	47.51	25.07	50.75
	72	H	H8S	PNPI2D	1	1
	48.51	25.75	51.61
	73	C	C29	PNPI2D	1	1
	47.93	26.2	49.44
	74	H	H91	PNPI2D	1	1
	47.06	26.55	48.86
	75	C	C210	PNPI2D	1	1
	48.78	25.48	48.77
	76	H	H101	PNPI2D	1	1
	48.65	25.51	47.69
	77	C	C211	PNPI2D	1	1
	49.74	24.55	49.44
	78	H	H11R	PNPI2D	1	1
	49.64	24.42	50.55
	79	H	H11S	PNPI2D	1	1
	50.71	25.04	49.25
	80	C	C212	PNPI2D	1	1
	49.45	23.26	48.74
	81	H	H121	PNPI2D	1	1
	49.05	22.47	49.41
	82	C	C213	PNPI2D	1	1
	49.9	22.91	47.52
	83	H	H131	PNPI2D	1	1
	49.95	21.82	47.35
	84	C	C214	PNPI2D	1	1
	50.82	23.73	46.63
	85	H	H14R	PNPI2D	1	1
	51.87	23.86	47.03
	86	H	H14S	PNPI2D	1	1
	50.44	24.75	46.57
	87	C	C215	PNPI2D	1	1
	50.96	23.02	45.3
	88	H	H151	PNPI2D	1	1
	51.13	21.92	45.33
	89	C	C216	PNPI2D	1	1
	50.96	23.61	44.11
	90	H	H161	PNPI2D	1	1
	50.98	22.99	43.2
	91	C	C217	PNPI2D	1	1
	50.82	25.07	43.88
	92	H	H17R	PNPI2D	1	1
	50.77	25.69	44.8
	93	H	H17S	PNPI2D	1	1
	49.9	25.27	43.3
	94	C	C218	PNPI2D	1	1
	52.03	25.54	43.1
	95	H	H18R	PNPI2D	1	1
	52.99	25.05	43.38
	96	H	H18S	PNPI2D	1	1
	51.9	25.44	42.01
	97	H	H18T	PNPI2D	1	1
	52.11	26.62	43.35
	98	C	C33	PNPI2D	1	1
	51.65	30.25	51.79
	99	H	H3X	PNPI2D	1	1
	51.49	29.15	51.76
	100	H	H3Y	PNPI2D	1	1
	52.69	30.42	52.16
	101	C	C34	PNPI2D	1	1
	51.52	30.78	50.35
	102	H	H4X	PNPI2D	1	1
	52.37	30.4	49.74
	103	H	H4Y	PNPI2D	1	1
	51.6	31.89	50.38
	104	C	C35	PNPI2D	1	1
	50.21	30.35	49.67
	105	H	H5X	PNPI2D	1	1
	49.4	31.04	49.99
	106	H	H5Y	PNPI2D	1	1
	49.93	29.32	50.01
	107	C	C36	PNPI2D	1	1
	50.26	30.32	48.13
	108	H	H6X	PNPI2D	1	1
	50.85	29.45	47.77
	109	H	H6Y	PNPI2D	1	1
	50.8	31.24	47.82
	110	C	C37	PNPI2D	1	1
	48.84	30.32	47.51
	111	H	H7X	PNPI2D	1	1
	48.9	30.77	46.5
	112	H	H7Y	PNPI2D	1	1
	48.19	30.96	48.14
	113	C	C38	PNPI2D	1	1
	48.18	28.92	47.36
	114	H	H8X	PNPI2D	1	1
	48.1	28.43	48.35
	115	H	H8Y	PNPI2D	1	1
	48.87	28.32	46.74
	116	C	C39	PNPI2D	1	1
	46.76	28.94	46.74
	117	H	H9X	PNPI2D	1	1
	46.71	29.77	46
	118	H	H9Y	PNPI2D	1	1
	46.02	29.17	47.54
	119	C	C310	PNPI2D	1	1
	46.33	27.63	46.03
	120	H	H10X	PNPI2D	1	1
	45.34	27.74	45.52
	121	H	H10Y	PNPI2D	1	1
	46.2	26.83	46.78
	122	C	C311	PNPI2D	1	1
	47.31	27.17	44.95
	123	H	H11X	PNPI2D	1	1
	46.98	26.21	44.51
	124	H	H11Y	PNPI2D	1	1
	48.31	26.95	45.4
	125	C	C312	PNPI2D	1	1
	47.43	28.2	43.82
	126	H	H12X	PNPI2D	1	1
	47.66	29.2	44.24
	127	H	H12Y	PNPI2D	1	1
	46.45	28.28	43.3
	128	C	C313	PNPI2D	1	1
	48.57	27.86	42.86
	129	H	H13X	PNPI2D	1	1
	49.33	27.29	43.43
	130	H	H13Y	PNPI2D	1	1
	49.04	28.78	42.47
	131	C	C314	PNPI2D	1	1
	48.14	27.03	41.68
	132	H	H14X	PNPI2D	1	1
	47.35	27.58	41.11
	133	H	H14Y	PNPI2D	1	1
	47.8	26.08	42.14
	134	C	C315	PNPI2D	1	1
	49.21	26.54	40.79
	135	H	H15X	PNPI2D	1	1
	48.9	25.74	40.08
	136	H	H15Y	PNPI2D	1	1
	49.98	26.09	41.44
	137	C	C316	PNPI2D	1	1
	49.81	27.69	40.06
	138	H	H16X	PNPI2D	1	1
	50.73	27.16	39.88
	139	H	H16Y	PNPI2D	1	1
	49.32	27.96	39.1
	140	H	H16Z	PNPI2D	1	1
	50.1	28.58	40.64

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

_cell.entry_id	PNPI2D
_cell.length_a	50
_cell.length_b	50
_cell.length_c	50
_cell.angle_alpha	90
_cell.angle_beta	90
_cell.angle_gamma	90

