# --------------------------------------------------------------------------
#
# 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 DNPS.gro
#
#---------------------------------------------------------------------------

data_DNPS

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

_entry.id	DNPS

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

_chemical.entry_id	DNPS
_chemical.name_common	'DNPS'

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

_chemical_formula.entry_id	DNPS
_chemical_formula.structural	'C54H103NO10P'

###############
## 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	DNPS	1	1
	24.92	25.1	65.96
	2	H	HN1	DNPS	1	1
	25.57	25.87	65.73
	3	H	HN2	DNPS	1	1
	24.1	25.07	65.3
	4	H	HN3	DNPS	1	1
	24.56	25.14	66.94
	5	C	C12	DNPS	1	1
	25.59	23.81	65.59
	6	H	H12A	DNPS	1	1
	25.65	23.18	66.47
	7	C	C13	DNPS	1	1
	24.69	23.02	64.59
	8	O	O13A	DNPS	1	1
	23.55	23.56	64.41
	9	O	O13B	DNPS	1	1
	24.82	21.77	64.61
	10	C	C11	DNPS	1	1
	27.02	24.11	65.04
	11	H	H11A	DNPS	1	1
	27.47	24.91	65.68
	12	H	H11B	DNPS	1	1
	26.94	24.52	64
	13	P	P	DNPS	1	1
	28.73	22.44	63.92
	14	O	O13	DNPS	1	1
	29.58	23.6	63.56
	15	O	O14	DNPS	1	1
	29.38	21.16	64.25
	16	O	O12	DNPS	1	1
	27.86	22.96	65.15
	17	O	O11	DNPS	1	1
	27.61	22.22	62.83
	18	C	C1	DNPS	1	1
	27.92	21.69	61.54
	19	H	HA	DNPS	1	1
	26.99	21.21	61.16
	20	H	HB	DNPS	1	1
	28.7	20.9	61.6
	21	C	C2	DNPS	1	1
	28.35	22.79	60.52
	22	H	HS	DNPS	1	1
	29.44	22.97	60.72
	23	O	O21	DNPS	1	1
	27.56	23.98	60.72
	24	C	C21	DNPS	1	1
	28.14	25.13	60.43
	25	O	O22	DNPS	1	1
	29.19	25.3	59.86
	26	C	C22	DNPS	1	1
	27.18	26.24	60.89
	27	H	H2R	DNPS	1	1
	27.58	27.2	60.5
	28	H	H2S	DNPS	1	1
	27.22	26.3	62
	29	C	C3	DNPS	1	1
	28.19	22.28	59.06
	30	H	HX	DNPS	1	1
	28.72	22.97	58.36
	31	H	HY	DNPS	1	1
	27.12	22.33	58.8
	32	O	O31	DNPS	1	1
	28.59	20.9	58.95
	33	C	C31	DNPS	1	1
	29.61	20.63	58.15
	34	O	O32	DNPS	1	1
	30.28	21.44	57.53
	35	C	C32	DNPS	1	1
	29.72	19.14	57.98
	36	H	H2X	DNPS	1	1
	29.86	18.69	58.99
	37	H	H2Y	DNPS	1	1
	30.61	18.87	57.38
	38	C	C23	DNPS	1	1
	25.71	26.03	60.42
	39	H	H3R	DNPS	1	1
	25.06	25.89	61.31
	40	H	H3S	DNPS	1	1
	25.6	25.11	59.81
	41	C	C24	DNPS	1	1
	25.18	27.22	59.62
	42	H	H4R	DNPS	1	1
	25.16	28.11	60.29
	43	H	H4S	DNPS	1	1
	24.13	27.02	59.29
	44	C	C25	DNPS	1	1
	26.01	27.6	58.37
	45	H	H5R	DNPS	1	1
	26.97	28.06	58.7
	46	H	H5S	DNPS	1	1
	25.46	28.39	57.82
	47	C	C26	DNPS	1	1
	26.37	26.46	57.39
	48	H	H6R	DNPS	1	1
	27.11	25.77	57.85
	49	H	H6S	DNPS	1	1
	26.85	26.93	56.5
	50	C	C27	DNPS	1	1
	25.17	25.65	56.87
	51	H	H7R	DNPS	1	1
	24.62	26.38	56.25
	52	H	H7S	DNPS	1	1
	24.51	25.36	57.72
	53	C	C28	DNPS	1	1
	25.48	24.38	56.03
	54	H	H8R	DNPS	1	1
	24.62	23.83	55.62
	55	H	H8S	DNPS	1	1
	25.93	23.61	56.69
	56	C	C29	DNPS	1	1
	26.22	24.63	54.72
	57	H	H9R	DNPS	1	1
	25.98	25.63	54.29
	58	H	H9S	DNPS	1	1
	25.86	23.87	53.98
	59	C	C210	DNPS	1	1
	27.7	24.4	54.98
	60	H	H10R	DNPS	1	1
	27.78	23.85	55.95
	61	H	H10S	DNPS	1	1
	28.22	25.37	55.11
	62	C	C211	DNPS	1	1
	28.36	23.49	53.94
	63	H	H11R	DNPS	1	1
	27.7	22.62	53.73
	64	H	H11S	DNPS	1	1
	29.29	23.1	54.4
	65	C	C212	DNPS	1	1
	28.72	24.24	52.66
	66	H	H12R	DNPS	1	1
	29.15	25.23	52.95
	67	H	H12S	DNPS	1	1
	27.8	24.44	52.07
	68	C	C213	DNPS	1	1
	29.75	23.45	51.83
	69	H	H13R	DNPS	1	1
	30.62	23.21	52.48
	70	H	H13S	DNPS	1	1
	30.12	24.09	50.99
	71	C	C214	DNPS	1	1
	29.13	22.15	51.27
	72	H	H14R	DNPS	1	1
	28.21	22.45	50.72
	73	H	H14S	DNPS	1	1
	28.82	21.52	52.13
	74	C	C215	DNPS	1	1
	30.04	21.35	50.38
	75	H	H15R	DNPS	1	1
	30.8	20.75	50.91
	76	C	C216	DNPS	1	1
	29.94	21.22	49.04
	77	H	H16R	DNPS	1	1
	30.74	20.7	48.51
	78	C	C217	DNPS	1	1
	28.89	21.84	48.15
	79	H	H17R	DNPS	1	1
	28.83	22.93	48.4
	80	H	H17S	DNPS	1	1
	27.92	21.41	48.36
	81	C	C218	DNPS	1	1
	29.11	21.7	46.61
	82	H	H18R	DNPS	1	1
	30.17	21.79	46.37
	83	H	H18S	DNPS	1	1
	28.59	22.49	46.06
	84	C	C219	DNPS	1	1
	29.07	20.36	45.94
	85	H	H19R	DNPS	1	1
	28.05	19.96	45.93
	86	H	H19S	DNPS	1	1
	29.69	19.77	46.63
	87	C	C220	DNPS	1	1
	29.73	20.36	44.54
	88	H	H20R	DNPS	1	1
	29.88	19.3	44.25
	89	H	H20S	DNPS	1	1
	30.75	20.8	44.53
	90	C	C221	DNPS	1	1
	28.9	21.09	43.48
	91	H	H21R	DNPS	1	1
	28.79	22.16	43.75
	92	H	H21S	DNPS	1	1
	27.88	20.64	43.47
	93	C	C222	DNPS	1	1
	29.55	20.98	42.09
	94	H	H22R	DNPS	1	1
	29.62	19.91	41.82
	95	H	H22S	DNPS	1	1
	30.58	21.38	42.15
	96	C	C223	DNPS	1	1
	28.82	21.73	40.95
	97	H	H23R	DNPS	1	1
	27.75	21.44	40.93
	98	H	H23S	DNPS	1	1
	29.27	21.4	39.98
	99	C	C224	DNPS	1	1
	28.94	23.25	41.03
	100	H	H24R	DNPS	1	1
	29.99	23.56	41.18
	101	H	H24S	DNPS	1	1
	28.57	23.73	40.11
	102	H	H24T	DNPS	1	1
	28.33	23.64	41.88
	103	C	C33	DNPS	1	1
	28.43	18.62	57.32
	104	H	H3X	DNPS	1	1
	27.56	18.86	57.97
	105	H	H3Y	DNPS	1	1
	28.53	17.51	57.32
	106	C	C34	DNPS	1	1
	28.2	19.11	55.86
	107	H	H4X	DNPS	1	1
	28.94	18.57	55.22
	108	H	H4Y	DNPS	1	1
	28.32	20.21	55.75
	109	C	C35	DNPS	1	1
	26.8	18.69	55.39
	110	H	H5X	DNPS	1	1
	25.97	19.23	55.9
	111	H	H5Y	DNPS	1	1
	26.99	17.68	55.74
	112	C	C36	DNPS	1	1
	26.46	18.23	53.97
	113	H	H6X	DNPS	1	1
	25.61	17.5	54
	114	H	H6Y	DNPS	1	1
	27.33	17.69	53.54
	115	C	C37	DNPS	1	1
	26.05	19.42	53.15
	116	H	H7X	DNPS	1	1
	26.84	20.19	53.28
	117	H	H7Y	DNPS	1	1
	25.09	19.85	53.53
	118	C	C38	DNPS	1	1
	25.93	19.14	51.66
	119	H	H8X	DNPS	1	1
	25.04	18.51	51.43
	120	H	H8Y	DNPS	1	1
	26.83	18.61	51.29
	121	C	C39	DNPS	1	1
	25.81	20.51	51.02
	122	H	H9X	DNPS	1	1
	26.75	21.08	51.2
	123	H	H9Y	DNPS	1	1
	25	21.08	51.54
	124	C	C310	DNPS	1	1
	25.51	20.47	49.54
	125	H	H10X	DNPS	1	1
	24.86	19.59	49.32
	126	H	H10Y	DNPS	1	1
	26.45	20.32	48.97
	127	C	C311	DNPS	1	1
	24.77	21.74	49.1
	128	H	H11X	DNPS	1	1
	25.41	22.64	49.3
	129	H	H11Y	DNPS	1	1
	23.85	21.84	49.73
	130	C	C312	DNPS	1	1
	24.37	21.69	47.63
	131	H	H12X	DNPS	1	1
	23.64	22.5	47.43
	132	H	H12Y	DNPS	1	1
	23.86	20.71	47.43
	133	C	C313	DNPS	1	1
	25.59	21.83	46.71
	134	H	H13X	DNPS	1	1
	26.09	20.84	46.64
	135	H	H13Y	DNPS	1	1
	26.31	22.54	47.17
	136	C	C314	DNPS	1	1
	25.24	22.29	45.29
	137	H	H14X	DNPS	1	1
	24.35	21.72	44.96
	138	H	H14Y	DNPS	1	1
	26.07	22.03	44.61
	139	C	C315	DNPS	1	1
	25.04	23.77	45.2
	140	H	H15X	DNPS	1	1
	25.33	24.42	46.02
	141	C	C316	DNPS	1	1
	24.39	24.31	44.19
	142	H	H16X	DNPS	1	1
	24.06	25.35	44.2
	143	C	C317	DNPS	1	1
	23.8	23.5	43.09
	144	H	H17X	DNPS	1	1
	22.79	23.27	43.36
	145	H	H17Y	DNPS	1	1
	24.27	22.53	42.86
	146	C	C318	DNPS	1	1
	23.85	24.39	41.9
	147	H	H18X	DNPS	1	1
	23.4	25.4	42.05
	148	H	H18Y	DNPS	1	1
	23.17	24	41.16
	149	C	C319	DNPS	1	1
	25.3	24.32	41.45
	150	H	H19X	DNPS	1	1
	25.61	23.3	41.17
	151	H	H19Y	DNPS	1	1
	26	24.65	42.25
	152	C	C320	DNPS	1	1
	25.47	25.24	40.31
	153	H	H20X	DNPS	1	1
	26.52	25.48	40.08
	154	H	H20Y	DNPS	1	1
	24.9	26.1	40.62
	155	C	C321	DNPS	1	1
	24.54	25.22	39.16
	156	H	H21X	DNPS	1	1
	24.66	26.14	38.69
	157	H	H21Y	DNPS	1	1
	23.45	25.15	39.39
	158	C	C322	DNPS	1	1
	25.1	24.44	38.06
	159	H	H22X	DNPS	1	1
	24.4	24.44	37.2
	160	H	H22Y	DNPS	1	1
	24.91	23.73	38.85
	161	C	C323	DNPS	1	1
	26.6	24.23	37.85
	162	H	H23X	DNPS	1	1
	27.07	23.96	38.82
	163	H	H23Y	DNPS	1	1
	27.21	25	37.38
	164	C	C324	DNPS	1	1
	26.79	23.11	36.92
	165	H	H24X	DNPS	1	1
	26.14	23.16	36.02
	166	H	H24Y	DNPS	1	1
	27.84	22.87	36.67
	167	H	H24Z	DNPS	1	1
	26.44	22.34	37.6

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

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

