# --------------------------------------------------------------------------
#
# 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 SAPC.gro
#
#---------------------------------------------------------------------------

data_SAPC

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

_entry.id	SAPC

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

_chemical.entry_id	SAPC
_chemical.name_common	'SAPC'

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

_chemical_formula.entry_id	SAPC
_chemical_formula.structural	'C46H89NO8P'

###############
## 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	SAPC	1	1
	73.13	5.53	57.89
	2	C	C12	SAPC	1	1
	74.45	6.16	58.26
	3	H	H12A	SAPC	1	1
	74.3	7.23	58.27
	4	H	H12B	SAPC	1	1
	75.15	5.9	57.47
	5	C	C13	SAPC	1	1
	72.46	6.25	56.77
	6	H	H13A	SAPC	1	1
	71.56	5.74	56.42
	7	H	H13B	SAPC	1	1
	72.23	7.28	57.05
	8	H	H13C	SAPC	1	1
	73.14	6.25	55.93
	9	C	C14	SAPC	1	1
	73.38	4.13	57.45
	10	H	H14A	SAPC	1	1
	73.98	4.1	56.56
	11	H	H14B	SAPC	1	1
	73.93	3.63	58.25
	12	H	H14C	SAPC	1	1
	72.43	3.64	57.3
	13	C	C15	SAPC	1	1
	72.25	5.5	59.1
	14	H	H15A	SAPC	1	1
	72.62	4.76	59.82
	15	H	H15B	SAPC	1	1
	72.28	6.44	59.62
	16	H	H15C	SAPC	1	1
	71.24	5.25	58.83
	17	C	C11	SAPC	1	1
	75.12	5.78	59.62
	18	H	H11A	SAPC	1	1
	74.46	6.15	60.44
	19	H	H11B	SAPC	1	1
	76.1	6.3	59.72
	20	P	P	SAPC	1	1
	75.56	3.74	61.12
	21	O	O13	SAPC	1	1
	76.23	4.71	62.01
	22	O	O14	SAPC	1	1
	74.31	3.11	61.56
	23	O	O12	SAPC	1	1
	75.35	4.37	59.69
	24	O	O11	SAPC	1	1
	76.61	2.59	60.82
	25	C	C1	SAPC	1	1
	76.5	1.62	59.8
	26	H	HA	SAPC	1	1
	76.58	0.62	60.26
	27	H	HB	SAPC	1	1
	75.55	1.69	59.25
	28	C	C2	SAPC	1	1
	77.58	1.83	58.75
	29	H	HS	SAPC	1	1
	78.52	1.66	59.25
	30	O	O21	SAPC	1	1
	77.48	3.17	58.32
	31	C	C21	SAPC	1	1
	78.49	3.64	57.71
	32	O	O22	SAPC	1	1
	79.53	3.04	57.48
	33	C	C22	SAPC	1	1
	78.18	5.17	57.71
	34	H	H2R	SAPC	1	1
	77.12	5.37	57.74
	35	H	H2S	SAPC	1	1
	78.82	5.87	58.26
	36	C	C3	SAPC	1	1
	77.48	0.86	57.58
	37	H	HX	SAPC	1	1
	77.48	-0.15	58.02
	38	H	HY	SAPC	1	1
	78.39	0.96	56.93
	39	O	O31	SAPC	1	1
	76.26	1.14	56.89
	40	C	C31	SAPC	1	1
	76.43	0.97	55.6
	41	O	O32	SAPC	1	1
	77.19	0.19	55.06
	42	C	C32	SAPC	1	1
	75.58	1.95	54.87
	43	H	H2X	SAPC	1	1
	75.98	2.2	53.88
	44	H	H2Y	SAPC	1	1
	75.09	2.75	55.45
	45	C	C23	SAPC	1	1
	78.29	5.78	56.42
	46	H	H3R	SAPC	1	1
	77.64	5.17	55.77
	47	H	H3S	SAPC	1	1
	79.35	5.68	56.41
	48	C	C24	SAPC	1	1
	78.23	7.21	56.01
	49	H	H4R	SAPC	1	1
	78.8	7.41	55.06
	50	H	H4S	SAPC	1	1
	78.9	7.72	56.71
	51	C	C25	SAPC	1	1
	76.7	7.34	56.01
	52	H	H5R	SAPC	1	1
	76.48	7.81	56.95
	53	C	C26	SAPC	1	1
	75.63	6.92	55.22
	54	H	H6R	SAPC	1	1
	74.63	7.2	55.5
	55	C	C27	SAPC	1	1
	75.44	6.12	53.94
	56	H	H7R	SAPC	1	1
	75.93	5.17	54.04
	57	H	H7S	SAPC	1	1
	75.89	6.78	53.24
	58	C	C28	SAPC	1	1
	74.28	5.45	53.3
	59	H	H8R	SAPC	1	1
	73.77	4.83	54.04
	60	C	C29	SAPC	1	1
	73.91	5.36	52.01
	61	H	H9R	SAPC	1	1
	73.01	4.81	51.78
	62	C	C210	SAPC	1	1
	74.54	5.91	50.77
	63	H	H10R	SAPC	1	1
	75.09	5.13	50.2
	64	H	H10S	SAPC	1	1
	75.26	6.59	51.14
	65	C	C211	SAPC	1	1
	73.8	6.9	49.94
	66	H	H11R	SAPC	1	1
	73.13	7.57	50.51
	67	C	C212	SAPC	1	1
	73.91	7.03	48.61
	68	H	H12R	SAPC	1	1
	73.33	7.82	48.15
	69	C	C213	SAPC	1	1
	74.74	6.26	47.61
	70	H	H13R	SAPC	1	1
	74.68	6.79	46.66
	71	H	H13S	SAPC	1	1
	74.41	5.22	47.44
	72	C	C214	SAPC	1	1
	76.18	6.32	47.66
	73	H	H14R	SAPC	1	1
	76.43	6.09	48.68
	74	C	C215	SAPC	1	1
	77.06	5.71	46.89
	75	H	H15R	SAPC	1	1
	78.1	5.85	47.14
	76	C	C216	SAPC	1	1
	77.02	4.78	45.79
	77	H	H16R	SAPC	1	1
	75.99	4.7	45.57
	78	H	H16S	SAPC	1	1
	77.39	3.74	46
	79	C	C217	SAPC	1	1
	77.91	5.57	44.88
	80	H	H17R	SAPC	1	1
	79	5.39	45.01
	81	H	H17S	SAPC	1	1
	77.94	6.67	45
	82	C	C218	SAPC	1	1
	77.57	5.23	43.49
	83	H	H18R	SAPC	1	1
	76.65	5.66	43.12
	84	H	H18S	SAPC	1	1
	77.37	4.13	43.56
	85	C	C219	SAPC	1	1
	78.62	5.93	42.65
	86	H	H19R	SAPC	1	1
	79.57	5.83	43.26
	87	H	H19S	SAPC	1	1
	78.78	6.99	42.64
	88	C	C220	SAPC	1	1
	78.46	5.74	41.12
	89	H	H20R	SAPC	1	1
	77.48	5.4	40.72
	90	H	H20S	SAPC	1	1
	78.87	4.83	40.89
	91	H	H20T	SAPC	1	1
	79.32	5.91	40.46
	92	C	C33	SAPC	1	1
	74.53	1.19	54.34
	93	H	H3X	SAPC	1	1
	74.25	0.51	54.98
	94	H	H3Y	SAPC	1	1
	74.9	0.19	53.96
	95	C	C34	SAPC	1	1
	73.38	1.98	53.78
	96	H	H4X	SAPC	1	1
	72.6	2.71	54.12
	97	H	H4Y	SAPC	1	1
	72.46	1.42	53.94
	98	C	C35	SAPC	1	1
	73.84	1.94	52.3
	99	H	H5X	SAPC	1	1
	74.39	2.81	52.3
	100	H	H5Y	SAPC	1	1
	72.79	2.21	51.89
	101	C	C36	SAPC	1	1
	75.05	1.01	51.35
	102	H	H6X	SAPC	1	1
	75	-0.15	51.24
	103	H	H6Y	SAPC	1	1
	76.04	0.69	51.66
	104	C	C37	SAPC	1	1
	75.09	1.3	49.67
	105	H	H7X	SAPC	1	1
	74.07	1.39	49.07
	106	H	H7Y	SAPC	1	1
	75.62	0.43	49.25
	107	C	C38	SAPC	1	1
	75.03	2.55	48.88
	108	H	H8X	SAPC	1	1
	76.02	2.64	49.31
	109	H	H8Y	SAPC	1	1
	74.2	3.19	49.27
	110	C	C39	SAPC	1	1
	74.98	2.44	47.32
	111	H	H9X	SAPC	1	1
	75.75	1.72	46.95
	112	H	H9Y	SAPC	1	1
	75.33	3.41	46.98
	113	C	C310	SAPC	1	1
	73.59	2.34	46.6
	114	H	H10X	SAPC	1	1
	72.75	2.86	47.01
	115	H	H10Y	SAPC	1	1
	73.05	1.41	46.56
	116	C	C311	SAPC	1	1
	73.72	2.25	45.13
	117	H	H11X	SAPC	1	1
	72.9	1.68	44.62
	118	H	H11Y	SAPC	1	1
	74.74	1.85	45.18
	119	C	C312	SAPC	1	1
	73.95	3.4	44.38
	120	H	H12X	SAPC	1	1
	74.97	3.65	44.64
	121	H	H12Y	SAPC	1	1
	73.09	3.92	44.8
	122	C	C313	SAPC	1	1
	73.85	3.14	42.94
	123	H	H13X	SAPC	1	1
	74.01	4.17	42.57
	124	H	H13Y	SAPC	1	1
	72.78	2.95	42.72
	125	C	C314	SAPC	1	1
	74.98	2.18	42.44
	126	H	H14X	SAPC	1	1
	74.98	1.13	42.55
	127	H	H14Y	SAPC	1	1
	76.05	2.45	42.49
	128	C	C315	SAPC	1	1
	74.82	1.67	41.15
	129	H	H15X	SAPC	1	1
	74.89	2.79	41.19
	130	H	H15Y	SAPC	1	1
	73.82	1.33	40.73
	131	C	C316	SAPC	1	1
	75.92	1.46	40.3
	132	H	H16X	SAPC	1	1
	76.6	2.23	39.92
	133	H	H16Y	SAPC	1	1
	75.61	1.11	39.36
	134	C	C317	SAPC	1	1
	75.84	0.08	40.43
	135	H	H17X	SAPC	1	1
	76.01	-0.16	41.47
	136	H	H17Y	SAPC	1	1
	76.77	-0.16	39.8
	137	C	C318	SAPC	1	1
	74.31	-0.55	40.21
	138	H	H18X	SAPC	1	1
	74.05	-1.51	40.7
	139	H	H18Y	SAPC	1	1
	74.28	-0.64	39.14
	140	H	H18Z	SAPC	1	1
	73.3	-0.28	40.15

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

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

