# --------------------------------------------------------------------------
#
# 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 SOPS.gro
#
#---------------------------------------------------------------------------

data_SOPS

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

_entry.id	SOPS

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

_chemical.entry_id	SOPS
_chemical.name_common	'SOPS'

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

_chemical_formula.entry_id	SOPS
_chemical_formula.structural	'C42H81NO10P'

###############
## 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	SOPS	1	1
	19.3	35.29	62.89
	2	H	HN1	SOPS	1	1
	19.43	36.32	62.94
	3	H	HN2	SOPS	1	1
	18.44	35.08	62.33
	4	H	HN3	SOPS	1	1
	19.26	34.84	63.82
	5	C	C12	SOPS	1	1
	20.42	34.65	62.08
	6	H	H12A	SOPS	1	1
	21.3	34.54	62.66
	7	C	C13	SOPS	1	1
	20.05	33.31	61.42
	8	O	O13A	SOPS	1	1
	18.92	32.83	61.71
	9	O	O13B	SOPS	1	1
	20.99	32.64	60.9
	10	C	C11	SOPS	1	1
	20.71	35.59	60.96
	11	H	H11A	SOPS	1	1
	21.53	35.36	60.24
	12	H	H11B	SOPS	1	1
	21.02	36.55	61.46
	13	P	P	SOPS	1	1
	18.99	36.86	59.73
	14	O	O13	SOPS	1	1
	20.2	37.67	59.86
	15	O	O14	SOPS	1	1
	17.88	37.45	60.51
	16	O	O12	SOPS	1	1
	19.45	35.59	60.29
	17	O	O11	SOPS	1	1
	18.71	36.62	58.24
	18	C	C1	SOPS	1	1
	17.65	35.87	57.76
	19	H	HA	SOPS	1	1
	16.78	36.16	58.3
	20	H	HB	SOPS	1	1
	17.78	34.79	57.98
	21	C	C2	SOPS	1	1
	17.49	36.07	56.25
	22	H	HS	SOPS	1	1
	16.77	35.3	55.87
	23	O	O21	SOPS	1	1
	18.7	36.18	55.57
	24	C	C21	SOPS	1	1
	19.19	35.03	55.42
	25	O	O22	SOPS	1	1
	18.72	33.97	55.81
	26	C	C22	SOPS	1	1
	20.2	35.22	54.33
	27	H	H2R	SOPS	1	1
	21.16	34.82	54.72
	28	H	H2S	SOPS	1	1
	20.33	36.3	54.09
	29	C	C3	SOPS	1	1
	16.85	37.28	55.79
	30	H	HX	SOPS	1	1
	17.03	38.25	56.18
	31	H	HY	SOPS	1	1
	15.99	37.14	56.37
	32	O	O31	SOPS	1	1
	16.54	37.19	54.41
	33	C	C31	SOPS	1	1
	17.26	37.67	53.43
	34	O	O32	SOPS	1	1
	18.31	38.27	53.45
	35	C	C32	SOPS	1	1
	16.43	37.62	52.21
	36	H	H2X	SOPS	1	1
	15.59	38.33	52.27
	37	H	H2Y	SOPS	1	1
	16.05	36.6	52.01
	38	C	C23	SOPS	1	1
	19.69	34.45	53.1
	39	H	H3R	SOPS	1	1
	19.39	33.42	53.39
	40	H	H3S	SOPS	1	1
	20.51	34.42	52.37
	41	C	C24	SOPS	1	1
	18.49	35.13	52.44
	42	H	H4R	SOPS	1	1
	17.63	35.16	53.15
	43	H	H4S	SOPS	1	1
	18.82	36.17	52.24
	44	C	C25	SOPS	1	1
	18.03	34.46	51.15
	45	H	H5R	SOPS	1	1
	18.03	33.37	51.32
	46	H	H5S	SOPS	1	1
	16.99	34.78	50.92
	47	C	C26	SOPS	1	1
	18.9	34.82	49.93
	48	H	H6R	SOPS	1	1
	18.82	35.9	49.76
	49	H	H6S	SOPS	1	1
	19.97	34.61	50.14
	50	C	C27	SOPS	1	1
	18.47	34.08	48.67
	51	H	H7R	SOPS	1	1
	18.84	33.06	48.87
	52	H	H7S	SOPS	1	1
	17.36	34.02	48.61
	53	C	C28	SOPS	1	1
	19.04	34.63	47.34
	54	H	H8R	SOPS	1	1
	18.5	35.57	47.09
	55	H	H8S	SOPS	1	1
	20.1	34.9	47.48
	56	C	C29	SOPS	1	1
	18.95	33.64	46.2
	57	H	H91	SOPS	1	1
	19.72	32.86	46.21
	58	C	C210	SOPS	1	1
	18.07	33.65	45.19
	59	H	H101	SOPS	1	1
	18.14	32.85	44.42
	60	C	C211	SOPS	1	1
	16.97	34.64	44.95
	61	H	H11R	SOPS	1	1
	16.72	35.25	45.84
	62	H	H11S	SOPS	1	1
	16.04	34.1	44.64
	63	C	C212	SOPS	1	1
	17.34	35.56	43.79
	64	H	H12R	SOPS	1	1
	18.17	36.27	44.02
	65	H	H12S	SOPS	1	1
	16.43	36.18	43.58
	66	C	C213	SOPS	1	1
	17.71	34.76	42.56
	67	H	H13R	SOPS	1	1
	16.97	33.94	42.4
	68	H	H13S	SOPS	1	1
	18.73	34.32	42.6
	69	C	C214	SOPS	1	1
	17.68	35.64	41.35
	70	H	H14R	SOPS	1	1
	18.4	36.48	41.38
	71	H	H14S	SOPS	1	1
	16.65	36.07	41.43
	72	C	C215	SOPS	1	1
	17.91	34.75	40.15
	73	H	H15R	SOPS	1	1
	16.94	34.21	39.99
	74	H	H15S	SOPS	1	1
	18.69	33.98	40.29
	75	C	C216	SOPS	1	1
	18.33	35.37	38.84
	76	H	H16R	SOPS	1	1
	17.82	36.25	38.53
	77	H	H16S	SOPS	1	1
	17.98	34.57	38.15
	78	C	C217	SOPS	1	1
	19.56	36.22	38.61
	79	H	H17R	SOPS	1	1
	20.45	35.6	38.77
	80	H	H17S	SOPS	1	1
	19.52	37.1	39.3
	81	C	C218	SOPS	1	1
	19.52	36.84	37.22
	82	H	H18R	SOPS	1	1
	20.31	37.43	36.89
	83	H	H18S	SOPS	1	1
	18.88	37.75	37.18
	84	H	H18T	SOPS	1	1
	19.42	36.11	36.39
	85	C	C33	SOPS	1	1
	17.33	38.05	51.12
	86	H	H3X	SOPS	1	1
	18.35	37.65	51.17
	87	H	H3Y	SOPS	1	1
	17.49	39.15	51.14
	88	C	C34	SOPS	1	1
	16.71	37.52	49.88
	89	H	H4X	SOPS	1	1
	15.69	38.02	49.85
	90	H	H4Y	SOPS	1	1
	16.52	36.44	49.81
	91	C	C35	SOPS	1	1
	17.61	37.95	48.74
	92	H	H5X	SOPS	1	1
	17.2	38.89	49.11
	93	H	H5Y	SOPS	1	1
	17.08	37.73	47.81
	94	C	C36	SOPS	1	1
	19.23	37.98	48.73
	95	H	H6X	SOPS	1	1
	19.51	37.05	48.22
	96	H	H6Y	SOPS	1	1
	19.58	38.03	49.78
	97	C	C37	SOPS	1	1
	20.35	39	48.2
	98	H	H7X	SOPS	1	1
	21.38	38.61	48.3
	99	H	H7Y	SOPS	1	1
	20.33	39.96	48.78
	100	C	C38	SOPS	1	1
	20.5	39.39	46.76
	101	H	H8X	SOPS	1	1
	21.36	40.07	46.56
	102	H	H8Y	SOPS	1	1
	19.93	40.29	46.81
	103	C	C39	SOPS	1	1
	20.16	38.4	45.61
	104	H	H9X	SOPS	1	1
	19.84	38.79	44.61
	105	H	H9Y	SOPS	1	1
	19.38	37.66	45.81
	106	C	C310	SOPS	1	1
	21.47	37.92	45.12
	107	H	H10X	SOPS	1	1
	21.27	37.03	44.49
	108	H	H10Y	SOPS	1	1
	22.02	37.66	46.04
	109	C	C311	SOPS	1	1
	22.18	39.04	44.32
	110	H	H11X	SOPS	1	1
	22.25	40.01	44.85
	111	H	H11Y	SOPS	1	1
	21.66	39.27	43.36
	112	C	C312	SOPS	1	1
	23.6	38.63	44.08
	113	H	H12X	SOPS	1	1
	24.03	38.48	45.09
	114	H	H12Y	SOPS	1	1
	24.14	39.45	43.57
	115	C	C313	SOPS	1	1
	23.63	37.32	43.29
	116	H	H13X	SOPS	1	1
	23.27	36.52	43.98
	117	H	H13Y	SOPS	1	1
	24.68	37.09	43.04
	118	C	C314	SOPS	1	1
	22.77	37.31	42.01
	119	H	H14X	SOPS	1	1
	23.07	38.16	41.37
	120	H	H14Y	SOPS	1	1
	21.69	37.43	42.24
	121	C	C315	SOPS	1	1
	22.95	35.99	41.25
	122	H	H15X	SOPS	1	1
	24	35.92	40.91
	123	H	H15Y	SOPS	1	1
	22.29	35.96	40.35
	124	C	C316	SOPS	1	1
	22.62	34.78	42.13
	125	H	H16X	SOPS	1	1
	21.64	34.94	42.64
	126	H	H16Y	SOPS	1	1
	23.4	34.69	42.92
	127	C	C317	SOPS	1	1
	22.55	33.46	41.36
	128	H	H17X	SOPS	1	1
	23.55	33.28	40.92
	129	H	H17Y	SOPS	1	1
	21.84	33.55	40.51
	130	C	C318	SOPS	1	1
	22.12	32.31	42.27
	131	H	H18X	SOPS	1	1
	22.62	32.38	43.26
	132	H	H18Y	SOPS	1	1
	22.37	31.33	41.81
	133	H	H18Z	SOPS	1	1
	21.02	32.36	42.44

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

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

