# --------------------------------------------------------------------------
#
# 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 DNPA.gro
#
#---------------------------------------------------------------------------

data_DNPA

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

_entry.id	DNPA

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

_chemical.entry_id	DNPA
_chemical.name_common	'DNPA'

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

_chemical_formula.entry_id	DNPA
_chemical_formula.structural	'C51H97O8P'

###############
## 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	P	P	DNPA	1	1
	7.78	14.72	64.66
	2	O	O13	DNPA	1	1
	6.93	13.69	64.07
	3	O	O14	DNPA	1	1
	7.7	15.22	66.04
	4	O	O12	DNPA	1	1
	9.25	14.2	64.49
	5	H	H12	DNPA	1	1
	9.2	13.24	64.6
	6	O	O11	DNPA	1	1
	7.7	15.93	63.66
	7	C	C1	DNPA	1	1
	8.59	17.03	63.83
	8	H	HA	DNPA	1	1
	9.62	16.71	64.08
	9	H	HB	DNPA	1	1
	8.21	17.62	64.66
	10	C	C2	DNPA	1	1
	8.7	17.98	62.6
	11	H	HS	DNPA	1	1
	8.63	19.02	63
	12	O	O21	DNPA	1	1
	7.66	17.68	61.67
	13	C	C21	DNPA	1	1
	7.32	18.7	60.89
	14	O	O22	DNPA	1	1
	7.65	19.85	61.04
	15	C	C22	DNPA	1	1
	6.32	18.16	59.89
	16	H	H2R	DNPA	1	1
	5.72	19.02	59.51
	17	H	H2S	DNPA	1	1
	5.63	17.47	60.41
	18	C	C3	DNPA	1	1
	10.08	17.81	61.92
	19	H	HX	DNPA	1	1
	10.83	18.28	62.61
	20	H	HY	DNPA	1	1
	10.11	18.38	60.96
	21	O	O31	DNPA	1	1
	10.32	16.41	61.69
	22	C	C31	DNPA	1	1
	11.61	16.13	61.52
	23	O	O32	DNPA	1	1
	12.5	16.96	61.54
	24	C	C32	DNPA	1	1
	11.74	14.63	61.39
	25	H	H2X	DNPA	1	1
	10.89	14.12	61.88
	26	H	H2Y	DNPA	1	1
	12.65	14.3	61.93
	27	C	C23	DNPA	1	1
	7.03	17.46	58.72
	28	H	H3R	DNPA	1	1
	6.26	17.08	58.01
	29	H	H3S	DNPA	1	1
	7.63	16.58	59.07
	30	C	C24	DNPA	1	1
	7.96	18.43	57.98
	31	H	H4R	DNPA	1	1
	8.79	18.74	58.66
	32	H	H4S	DNPA	1	1
	7.38	19.35	57.73
	33	C	C25	DNPA	1	1
	8.61	17.9	56.68
	34	H	H5R	DNPA	1	1
	9.42	17.19	56.95
	35	H	H5S	DNPA	1	1
	9.08	18.77	56.17
	36	C	C26	DNPA	1	1
	7.63	17.21	55.71
	37	H	H6R	DNPA	1	1
	6.76	17.87	55.51
	38	H	H6S	DNPA	1	1
	7.23	16.31	56.22
	39	C	C27	DNPA	1	1
	8.28	16.73	54.39
	40	H	H7R	DNPA	1	1
	7.75	15.81	54.06
	41	H	H7S	DNPA	1	1
	9.33	16.46	54.6
	42	C	C28	DNPA	1	1
	8.26	17.73	53.23
	43	H	H8R	DNPA	1	1
	9.03	17.49	52.48
	44	H	H8S	DNPA	1	1
	8.48	18.75	53.64
	45	C	C29	DNPA	1	1
	6.9	17.79	52.53
	46	H	H9R	DNPA	1	1
	6.84	18.69	51.87
	47	H	H9S	DNPA	1	1
	6.24	17.86	53.41
	48	C	C210	DNPA	1	1
	6.25	16.59	51.86
	49	H	H10R	DNPA	1	1
	5.33	16.96	51.34
	50	H	H10S	DNPA	1	1
	5.9	15.88	52.64
	51	C	C211	DNPA	1	1
	7.15	15.87	50.89
	52	H	H11R	DNPA	1	1
	7.86	15.25	51.49
	53	H	H11S	DNPA	1	1
	7.74	16.61	50.3
	54	C	C212	DNPA	1	1
	6.29	15	49.99
	55	H	H12R	DNPA	1	1
	5.69	15.64	49.31
	56	H	H12S	DNPA	1	1
	5.58	14.44	50.64
	57	C	C213	DNPA	1	1
	7.09	13.97	49.19
	58	H	H13R	DNPA	1	1
	6.36	13.24	48.77
	59	H	H13S	DNPA	1	1
	7.78	13.43	49.88
	60	C	C214	DNPA	1	1
	7.89	14.57	48.03
	61	H	H14R	DNPA	1	1
	8.61	15.31	48.43
	62	H	H14S	DNPA	1	1
	7.2	15.15	47.38
	63	C	C215	DNPA	1	1
	8.61	13.48	47.29
	64	H	H15R	DNPA	1	1
	9.55	13.12	47.74
	65	C	C216	DNPA	1	1
	8.24	13.02	46.09
	66	H	H16R	DNPA	1	1
	8.85	12.26	45.57
	67	C	C217	DNPA	1	1
	7.06	13.57	45.35
	68	H	H17R	DNPA	1	1
	7.34	14.57	44.93
	69	H	H17S	DNPA	1	1
	6.19	13.76	46.03
	70	C	C218	DNPA	1	1
	6.58	12.72	44.19
	71	H	H18R	DNPA	1	1
	5.69	12.12	44.51
	72	H	H18S	DNPA	1	1
	7.35	12.02	43.81
	73	C	C219	DNPA	1	1
	6.18	13.63	43.04
	74	H	H19R	DNPA	1	1
	7.1	14.05	42.56
	75	H	H19S	DNPA	1	1
	5.56	14.48	43.4
	76	C	C220	DNPA	1	1
	5.44	12.85	41.98
	77	H	H20R	DNPA	1	1
	4.38	12.68	42.27
	78	H	H20S	DNPA	1	1
	5.92	11.86	41.88
	79	C	C221	DNPA	1	1
	5.54	13.65	40.7
	80	H	H21R	DNPA	1	1
	4.85	13.19	39.97
	81	H	H21S	DNPA	1	1
	6.55	13.71	40.25
	82	C	C222	DNPA	1	1
	5.03	15.04	40.89
	83	H	H22R	DNPA	1	1
	5.43	15.69	41.67
	84	H	H22S	DNPA	1	1
	4.03	14.66	41.17
	85	C	C223	DNPA	1	1
	5.11	15.69	39.55
	86	H	H23R	DNPA	1	1
	4.3	15.05	39.17
	87	H	H23S	DNPA	1	1
	5.96	15.47	38.89
	88	C	C224	DNPA	1	1
	4.69	17.13	39.44
	89	H	H24R	DNPA	1	1
	4.53	17.83	40.27
	90	H	H24S	DNPA	1	1
	4.61	17.54	38.41
	91	H	H24T	DNPA	1	1
	3.72	16.78	39.6
	92	C	C33	DNPA	1	1
	11.84	14.25	59.91
	93	H	H3X	DNPA	1	1
	11.95	13.15	59.84
	94	H	H3Y	DNPA	1	1
	12.77	14.7	59.47
	95	C	C34	DNPA	1	1
	10.6	14.69	59.15
	96	H	H4X	DNPA	1	1
	10.62	15.79	58.97
	97	H	H4Y	DNPA	1	1
	9.71	14.48	59.79
	98	C	C35	DNPA	1	1
	10.36	13.93	57.84
	99	H	H5X	DNPA	1	1
	9.45	14.38	57.4
	100	H	H5Y	DNPA	1	1
	10.2	12.86	58.08
	101	C	C36	DNPA	1	1
	11.45	13.99	56.77
	102	H	H6X	DNPA	1	1
	12.4	13.59	57.18
	103	H	H6Y	DNPA	1	1
	11.62	15.06	56.51
	104	C	C37	DNPA	1	1
	10.98	13.16	55.55
	105	H	H7X	DNPA	1	1
	9.98	13.53	55.27
	106	H	H7Y	DNPA	1	1
	10.91	12.09	55.85
	107	C	C38	DNPA	1	1
	11.78	13.3	54.25
	108	H	H8X	DNPA	1	1
	11.24	12.81	53.42
	109	H	H8Y	DNPA	1	1
	12.68	12.67	54.37
	110	C	C39	DNPA	1	1
	11.97	14.8	53.92
	111	H	H9X	DNPA	1	1
	12.59	15.3	54.69
	112	H	H9Y	DNPA	1	1
	10.96	15.26	53.95
	113	C	C310	DNPA	1	1
	12.56	15.19	52.55
	114	H	H10X	DNPA	1	1
	13.63	15.01	52.55
	115	H	H10Y	DNPA	1	1
	12.54	16.3	52.51
	116	C	C311	DNPA	1	1
	11.85	14.54	51.35
	117	H	H11X	DNPA	1	1
	10.77	14.79	51.44
	118	H	H11Y	DNPA	1	1
	11.99	13.44	51.4
	119	C	C312	DNPA	1	1
	12.31	14.99	49.95
	120	H	H12X	DNPA	1	1
	11.86	14.4	49.13
	121	H	H12Y	DNPA	1	1
	13.42	14.87	49.89
	122	C	C313	DNPA	1	1
	12	16.46	49.69
	123	H	H13X	DNPA	1	1
	12.56	16.78	48.79
	124	H	H13Y	DNPA	1	1
	12.49	16.82	50.6
	125	C	C314	DNPA	1	1
	10.56	17.07	49.74
	126	H	H14X	DNPA	1	1
	10.15	16.83	50.73
	127	H	H14Y	DNPA	1	1
	10.02	16.49	48.99
	128	C	C315	DNPA	1	1
	10.35	18.58	49.48
	129	H	H15X	DNPA	1	1
	10.83	19.24	50.22
	130	C	C316	DNPA	1	1
	9.63	19.23	48.56
	131	H	H16X	DNPA	1	1
	9.71	20.33	48.5
	132	C	C317	DNPA	1	1
	8.8	18.59	47.5
	133	H	H17X	DNPA	1	1
	7.94	19.25	47.31
	134	H	H17Y	DNPA	1	1
	8.38	17.64	47.89
	135	C	C318	DNPA	1	1
	9.54	18.29	46.18
	136	H	H18X	DNPA	1	1
	10.23	19.12	45.91
	137	H	H18Y	DNPA	1	1
	8.77	18.24	45.38
	138	C	C319	DNPA	1	1
	10.28	16.94	46.26
	139	H	H19X	DNPA	1	1
	9.81	16.37	47.07
	140	H	H19Y	DNPA	1	1
	11.31	17.1	46.61
	141	C	C320	DNPA	1	1
	10.1	15.94	45.09
	142	H	H20X	DNPA	1	1
	10.23	16.28	44.07
	143	H	H20Y	DNPA	1	1
	9.04	15.67	45.06
	144	C	C321	DNPA	1	1
	11.09	14.77	45.16
	145	H	H21X	DNPA	1	1
	10.69	14.02	45.86
	146	H	H21Y	DNPA	1	1
	12.06	15.13	45.58
	147	C	C322	DNPA	1	1
	11.37	14.1	43.8
	148	H	H22X	DNPA	1	1
	11.95	13.17	43.95
	149	H	H22Y	DNPA	1	1
	12.04	14.75	43.22
	150	C	C323	DNPA	1	1
	10.1	13.84	42.96
	151	H	H23X	DNPA	1	1
	9.66	14.8	42.64
	152	H	H23Y	DNPA	1	1
	9.37	13.36	43.65
	153	C	C324	DNPA	1	1
	10.27	12.93	41.74
	154	H	H24X	DNPA	1	1
	10.46	11.89	42.06
	155	H	H24Y	DNPA	1	1
	9.34	12.94	41.13
	156	H	H24Z	DNPA	1	1
	11.11	13.27	41.09

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

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

