# --------------------------------------------------------------------------
#
# 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 DNPE.gro
#
#---------------------------------------------------------------------------

data_DNPE

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

_entry.id	DNPE

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

_chemical.entry_id	DNPE
_chemical.name_common	'DNPE'

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

_chemical_formula.entry_id	DNPE
_chemical_formula.structural	'C53H115NO8P'

###############
## 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	N	N	DNPE	1	1
	20.01	3.41	66.27
	2	H	HN1	DNPE	1	1
	19.44	4.22	66.63
	3	H	HN2	DNPE	1	1
	19.56	2.52	66.55
	4	H	HN3	DNPE	1	1
	20.98	3.42	66.69
	5	C	C12	DNPE	1	1
	20.07	3.4	64.76
	6	H	H12A	DNPE	1	1
	20.02	2.34	64.45
	7	H	H12B	DNPE	1	1
	21.04	3.81	64.44
	8	C	C11	DNPE	1	1
	18.9	4.19	64.15
	9	H	H11A	DNPE	1	1
	19	4.18	63.04
	10	H	H11B	DNPE	1	1
	18.95	5.24	64.51
	11	P	P	DNPE	1	1
	16.27	4.27	64.13
	12	O	O13	DNPE	1	1
	16.1	5.5	64.9
	13	O	O14	DNPE	1	1
	16.11	4.38	62.66
	14	O	O12	DNPE	1	1
	17.66	3.59	64.51
	15	O	O11	DNPE	1	1
	15.18	3.28	64.65
	16	C	C1	DNPE	1	1
	15.55	2.24	65.56
	17	H	HA	DNPE	1	1
	14.73	2.08	66.29
	18	H	HB	DNPE	1	1
	16.49	2.44	66.14
	19	C	C2	DNPE	1	1
	15.79	0.93	64.83
	20	H	HS	DNPE	1	1
	15.98	0.18	65.59
	21	O	O21	DNPE	1	1
	16.95	1.14	64.04
	22	C	C21	DNPE	1	1
	17.44	0.13	63.41
	23	O	O22	DNPE	1	1
	17.09	-1.03	63.53
	24	C	C22	DNPE	1	1
	18.54	0.69	62.5
	25	H	H2R	DNPE	1	1
	18.56	1.78	62.48
	26	H	H2S	DNPE	1	1
	18.39	0.39	61.46
	27	C	C3	DNPE	1	1
	14.57	0.48	63.98
	28	H	HX	DNPE	1	1
	13.71	0.23	64.65
	29	H	HY	DNPE	1	1
	14.91	-0.45	63.54
	30	O	O31	DNPE	1	1
	14.19	1.39	62.93
	31	C	C31	DNPE	1	1
	14.26	0.92	61.71
	32	O	O32	DNPE	1	1
	14.27	-0.25	61.38
	33	C	C32	DNPE	1	1
	14.28	1.98	60.7
	34	H	H2X	DNPE	1	1
	14.44	2.96	61.18
	35	H	H2Y	DNPE	1	1
	13.27	1.89	60.23
	36	C	C23	DNPE	1	1
	19.9	0.15	62.79
	37	H	H3R	DNPE	1	1
	19.75	-0.86	63.12
	38	H	H3S	DNPE	1	1
	20.4	0.57	63.66
	39	C	C24	DNPE	1	1
	20.69	-0.14	61.55
	40	H	H4R	DNPE	1	1
	20.07	-0.62	60.76
	41	H	H4S	DNPE	1	1
	21.22	-1.01	61.98
	42	C	C25	DNPE	1	1
	21.65	0.99	61.08
	43	H	H5R	DNPE	1	1
	22.55	0.67	60.54
	44	H	H5S	DNPE	1	1
	22.23	1.53	61.85
	45	C	C26	DNPE	1	1
	20.91	2.11	60.42
	46	H	H6R	DNPE	1	1
	21.68	2.88	60.15
	47	H	H6S	DNPE	1	1
	20.26	2.56	61.2
	48	C	C27	DNPE	1	1
	20.05	1.72	59.23
	49	H	H7R	DNPE	1	1
	19.32	2.54	59.08
	50	H	H7S	DNPE	1	1
	19.41	0.84	59.44
	51	C	C28	DNPE	1	1
	20.87	1.67	57.96
	52	H	H8R	DNPE	1	1
	21.53	0.86	57.77
	53	H	H8S	DNPE	1	1
	21.59	2.51	57.85
	54	C	C29	DNPE	1	1
	20.05	1.46	56.76
	55	H	H9R	DNPE	1	1
	19.58	2.4	56.42
	56	H	H9S	DNPE	1	1
	19.27	0.67	56.93
	57	C	C210	DNPE	1	1
	20.98	0.97	55.72
	58	H	H10R	DNPE	1	1
	21.32	-0.09	55.91
	59	H	H10S	DNPE	1	1
	21.88	1.58	55.48
	60	C	C211	DNPE	1	1
	20.17	1	54.55
	61	H	H11R	DNPE	1	1
	19.82	1.99	54.14
	62	H	H11S	DNPE	1	1
	19.2	0.41	54.76
	63	C	C212	DNPE	1	1
	21.06	0.07	53.73
	64	H	H12R	DNPE	1	1
	20.12	0.38	53.11
	65	H	H12S	DNPE	1	1
	20.9	-0.89	54.16
	66	C	C213	DNPE	1	1
	22.71	-0.18	52.9
	67	H	H13R	DNPE	1	1
	23.44	0.5	53.31
	68	H	H13S	DNPE	1	1
	22.18	0.81	53.16
	69	C	C214	DNPE	1	1
	23.11	-0.77	50.73
	70	H	H14R	DNPE	1	1
	23.01	-1.68	50.26
	71	H	H14S	DNPE	1	1
	24.16	-0.76	50.83
	72	C	C215	DNPE	1	1
	21.84	-0.44	49.33
	73	H	H15R	DNPE	1	1
	20.85	0.05	49.61
	74	C	C216	DNPE	1	1
	21.05	-0.95	48.4
	75	H	H16R	DNPE	1	1
	20.08	-0.4	48.04
	76	C	C217	DNPE	1	1
	21.25	-2.31	48.41
	77	H	H17R	DNPE	1	1
	20.35	-2.18	47.97
	78	H	H17S	DNPE	1	1
	21.12	-2.99	49.24
	79	C	C218	DNPE	1	1
	22.27	-2.16	47.4
	80	H	H18R	DNPE	1	1
	22.65	-3.16	47.64
	81	H	H18S	DNPE	1	1
	23.08	-1.35	47.46
	82	C	C219	DNPE	1	1
	21.59	-2.06	46.1
	83	H	H19R	DNPE	1	1
	21.93	-1.14	45.71
	84	H	H19S	DNPE	1	1
	20.51	-1.92	46.1
	85	C	C220	DNPE	1	1
	22.19	-2.91	45.12
	86	H	H20R	DNPE	1	1
	21.75	-3.93	45.17
	87	H	H20S	DNPE	1	1
	23.19	-3.02	44.92
	88	C	C221	DNPE	1	1
	22.33	-2.12	43.92
	89	H	H21R	DNPE	1	1
	23.08	-1.98	43.17
	90	H	H21S	DNPE	1	1
	22.45	-1.05	43.91
	91	C	C222	DNPE	1	1
	21.44	-2.98	43.38
	92	H	H22R	DNPE	1	1
	20.43	-2.9	44.01
	93	H	H22S	DNPE	1	1
	21.72	-3.97	43.19
	94	C	C223	DNPE	1	1
	21.51	-2.37	42.19
	95	H	H23R	DNPE	1	1
	20.76	-1.79	42.52
	96	H	H23S	DNPE	1	1
	20.47	-2.24	42.42
	97	C	C224	DNPE	1	1
	22.19	-2.22	40.79
	98	H	H24R	DNPE	1	1
	21.9	-1.48	39.98
	99	H	H24S	DNPE	1	1
	23.01	-1.55	40.87
	100	H	H24T	DNPE	1	1
	22.1	-3.12	40.17
	101	C	C33	DNPE	1	1
	15.38	1.71	59.69
	102	H	H3X	DNPE	1	1
	15.34	0.67	59.3
	103	H	H3Y	DNPE	1	1
	16.38	1.88	60.17
	104	C	C34	DNPE	1	1
	15.19	2.67	58.54
	105	H	H4X	DNPE	1	1
	14.98	3.68	58.93
	106	H	H4Y	DNPE	1	1
	14.26	2.35	58.02
	107	C	C35	DNPE	1	1
	16.39	2.74	57.6
	108	H	H5X	DNPE	1	1
	17.31	3.05	58.13
	109	H	H5Y	DNPE	1	1
	16.15	3.44	56.77
	110	C	C36	DNPE	1	1
	16.69	1.4	57.02
	111	H	H6X	DNPE	1	1
	17.05	0.62	57.73
	112	H	H6Y	DNPE	1	1
	17.39	1.49	56.15
	113	C	C37	DNPE	1	1
	15.44	0.85	56.52
	114	H	H7X	DNPE	1	1
	14.95	1.59	55.85
	115	H	H7Y	DNPE	1	1
	14.68	0.48	57.26
	116	C	C38	DNPE	1	1
	15.84	-0.3	55.77
	117	H	H8X	DNPE	1	1
	16.26	-1.18	56.32
	118	H	H8Y	DNPE	1	1
	16.76	-0.18	55.2
	119	C	C39	DNPE	1	1
	14.46	-0.43	55.19
	120	H	H9X	DNPE	1	1
	13.66	-0.76	55.87
	121	H	H9Y	DNPE	1	1
	14.8	-1.45	54.97
	122	C	C310	DNPE	1	1
	13.69	0.56	54.07
	123	H	H10X	DNPE	1	1
	12.77	0.9	54.17
	124	H	H10Y	DNPE	1	1
	12.89	-0.21	54.14
	125	C	C311	DNPE	1	1
	14	1.15	52.5
	126	H	H11X	DNPE	1	1
	13.62	0.83	51.52
	127	H	H11Y	DNPE	1	1
	14.33	0.45	51.8
	128	C	C312	DNPE	1	1
	14.81	2.4	52.29
	129	H	H12X	DNPE	1	1
	15.03	2.61	53.36
	130	H	H12Y	DNPE	1	1
	13.99	2.85	51.69
	131	C	C313	DNPE	1	1
	16.15	2.94	51.9
	132	H	H13X	DNPE	1	1
	17.05	2.44	52.29
	133	H	H13Y	DNPE	1	1
	16.12	3.97	52.35
	134	C	C314	DNPE	1	1
	16.16	3.42	50.53
	135	H	H14X	DNPE	1	1
	15.22	3.69	49.99
	136	H	H14Y	DNPE	1	1
	15.93	2.65	49.91
	137	C	C315	DNPE	1	1
	17.57	3.57	50.12
	138	H	H15X	DNPE	1	1
	18.19	2.68	50.3
	139	C	C316	DNPE	1	1
	17.81	4.43	49.15
	140	H	H16X	DNPE	1	1
	18.76	4.34	48.62
	141	C	C317	DNPE	1	1
	16.66	5.21	48.54
	142	H	H17X	DNPE	1	1
	16.95	6.26	48.65
	143	H	H17Y	DNPE	1	1
	15.69	5.21	49.08
	144	C	C318	DNPE	1	1
	16.26	4.86	47.1
	145	H	H18X	DNPE	1	1
	15.51	5.61	46.79
	146	H	H18Y	DNPE	1	1
	15.77	3.86	47
	147	C	C319	DNPE	1	1
	17.45	4.98	46.17
	148	H	H19X	DNPE	1	1
	18.12	4.1	46.16
	149	H	H19Y	DNPE	1	1
	18.08	5.79	46.55
	150	C	C320	DNPE	1	1
	17.1	5.35	44.76
	151	H	H20X	DNPE	1	1
	18.08	5.66	44.36
	152	H	H20Y	DNPE	1	1
	16.45	6.22	44.62
	153	C	C321	DNPE	1	1
	16.5	4.2	44
	154	H	H21X	DNPE	1	1
	15.5	3.87	44.3
	155	H	H21Y	DNPE	1	1
	17.19	3.32	44.06
	156	C	C322	DNPE	1	1
	16.22	4.56	42.59
	157	H	H22X	DNPE	1	1
	15.63	5.43	42.23
	158	H	H22Y	DNPE	1	1
	15.92	3.55	42.3
	159	C	C323	DNPE	1	1
	17.4	4.62	41.86
	160	H	H23X	DNPE	1	1
	17.99	3.92	42.4
	161	H	H23Y	DNPE	1	1
	17.75	5.68	41.8
	162	C	C324	DNPE	1	1
	17.83	3.66	40.84
	163	H	H24X	DNPE	1	1
	17.16	4.02	40.05
	164	H	H24Y	DNPE	1	1
	18.91	3.75	40.68
	165	H	H24Z	DNPE	1	1
	17.53	2.76	40.47

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

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

