A1BC9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	S	doub	0.00Å	1.75Å
O	S	doub	0.00Å	1.75Å
O13	C1O	doub	0.00Å	1.23Å
C1M	N12	sing	0.00Å	1.49Å
S	N1	sing	0.00Å	1.47Å
S	N	sing	0.00Å	1.48Å
C1N	N12	sing	0.00Å	1.49Å
N12	C1C	doub	0.00Å	1.29Å
N1	C1	sing	0.00Å	1.51Å
N1	C	sing	0.00Å	1.51Å
C1C	C1A	sing	0.00Å	1.48Å
C1C	C1F	sing	0.00Å	1.48Å
C1O	N	sing	0.00Å	1.48Å
C1O	C1E	sing	0.00Å	1.46Å
C1A	C15	doub	0.00Å	1.34Å
C1F	C18	doub	0.00Å	1.34Å
C15	O12	sing	0.00Å	1.39Å
C15	C13	sing	0.00Å	1.47Å
O12	C16	sing	0.00Å	1.37Å
C18	C13	sing	0.00Å	1.47Å
C13	C12	doub	0.00Å	1.37Å
C1E	C1L	doub	0.00Å	1.40Å	Aromatic
C1E	C17	sing	0.00Å	1.39Å	Aromatic
C16	C1B	doub	0.00Å	1.40Å	Aromatic
C16	C14	sing	0.00Å	1.39Å	Aromatic
C1B	C1D	sing	0.00Å	1.39Å	Aromatic
C12	C14	sing	0.00Å	1.48Å
C12	C17	sing	0.00Å	1.47Å
C1L	C1K	sing	0.00Å	1.39Å	Aromatic
C1Q	N13	sing	0.00Å	1.45Å
C14	C19	doub	0.00Å	1.40Å	Aromatic
C17	C1H	doub	0.00Å	1.39Å	Aromatic
C1D	N13	sing	0.00Å	1.41Å
C1D	C1G	doub	0.00Å	1.39Å	Aromatic
N13	C1P	sing	0.00Å	1.45Å
C19	C1G	sing	0.00Å	1.39Å	Aromatic
C1K	C1I	doub	0.00Å	1.39Å	Aromatic
C1H	C1I	sing	0.00Å	1.40Å	Aromatic
C1I	C1R	sing	0.00Å	1.47Å
C1R	O14	doub	0.00Å	1.29Å
C1R	O15	sing	0.00Å	1.29Å
N	H2	sing	0.00Å	1.00Å
C	H124	sing	0.00Å	1.10Å
C	H12	sing	0.00Å	1.10Å
C	H1	sing	0.00Å	1.10Å
C1	H125	sing	0.00Å	1.10Å
C1	H123	sing	0.00Å	1.10Å
C1	H	sing	0.00Å	1.10Å
C18	H126	sing	0.00Å	1.08Å
C19	H127	sing	0.00Å	1.08Å
C1A	H128	sing	0.00Å	1.08Å
C1B	H129	sing	0.00Å	1.08Å
C1F	H12A	sing	0.00Å	1.08Å
C1G	H12B	sing	0.00Å	1.08Å
C1H	H12C	sing	0.00Å	1.08Å
C1K	H12E	sing	0.00Å	1.08Å
C1L	H12D	sing	0.00Å	1.08Å
C1M	H12G	sing	0.00Å	1.10Å
C1M	H12F	sing	0.00Å	1.10Å
C1M	H12H	sing	0.00Å	1.10Å
C1N	H12L	sing	0.00Å	1.10Å
C1N	H12K	sing	0.00Å	1.10Å
C1N	H12I	sing	0.00Å	1.10Å
C1P	H12O	sing	0.00Å	1.10Å
C1P	H12M	sing	0.00Å	1.10Å
C1P	H12N	sing	0.00Å	1.10Å
C1Q	H12P	sing	0.00Å	1.10Å
C1Q	H12R	sing	0.00Å	1.10Å
C1Q	H12Q	sing	0.00Å	1.10Å
O15	H3	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S	O	106.6°	90.0°
O1	S	N1	107.1°	90.0°
O1	S	N	108.0°	90.0°
O	S	N1	111.0°	90.0°
O	S	N	106.3°	90.0°
O13	C1O	N	119.2°	90.0°
O13	C1O	C1E	126.4°	90.0°
C1M	N12	C1N	117.5°	90.0°
C1M	N12	C1C	120.8°	90.0°
N12	C1M	H12G	109.5°	90.0°
N12	C1M	H12F	109.4°	90.0°
N12	C1M	H12H	109.5°	90.0°
N1	S	N	117.2°	90.0°
S	N1	C1	113.7°	90.0°
S	N1	C	112.3°	90.0°
S	N	C1O	119.6°	90.0°
S	N	H2	120.2°	90.0°
C1N	N12	C1C	121.7°	90.0°
N12	C1N	H12L	109.5°	90.0°
N12	C1N	H12K	109.5°	90.0°
N12	C1N	H12I	109.5°	90.0°
N12	C1C	C1A	120.9°	90.0°
N12	C1C	C1F	121.3°	90.0°
C1	N1	C	112.3°	90.0°
N1	C1	H125	109.5°	90.0°
N1	C1	H123	109.4°	90.0°
N1	C1	H	109.5°	90.0°
N1	C	H124	109.5°	90.0°
N1	C	H12	109.5°	90.0°
N1	C	H1	109.4°	90.0°
C1A	C1C	C1F	117.9°	90.0°
C1C	C1A	C15	121.0°	90.0°
C1C	C1A	H128	119.5°	90.0°
C1C	C1F	C18	120.0°	90.0°
C1C	C1F	H12A	120.0°	90.0°
N	C1O	C1E	114.4°	90.0°
C1O	N	H2	120.2°	90.0°
C1O	C1E	C1L	118.1°	90.0°
C1O	C1E	C17	121.8°	90.0°
C1A	C15	O12	117.6°	90.0°
C1A	C15	C13	121.5°	90.0°
C15	C1A	H128	119.5°	90.0°
C1F	C18	C13	122.7°	90.0°
C1F	C18	H126	118.7°	90.0°
C18	C1F	H12A	120.0°	90.0°
O12	C15	C13	120.8°	90.0°
C15	O12	C16	119.2°	90.0°
C15	C13	C18	116.9°	90.0°
C15	C13	C12	120.2°	90.0°
O12	C16	C1B	116.8°	90.0°
O12	C16	C14	122.1°	90.0°
C18	C13	C12	122.9°	90.0°
C13	C18	H126	118.7°	90.0°
C13	C12	C14	117.2°	90.0°
C13	C12	C17	121.7°	90.0°
C1L	C1E	C17	120.1°	90.0°
C1E	C1L	C1K	119.8°	90.0°
C1E	C1L	H12D	120.1°	90.0°
C1E	C17	C12	120.1°	90.0°
C1E	C17	C1H	120.3°	90.0°
C1B	C16	C14	121.1°	90.0°
C16	C1B	C1D	120.1°	90.0°
C16	C1B	H129	120.0°	90.0°
C16	C14	C12	120.4°	90.0°
C16	C14	C19	118.1°	90.0°
C1B	C1D	N13	120.5°	90.0°
C1B	C1D	C1G	119.4°	90.0°
C1D	C1B	H129	120.0°	90.0°
C14	C12	C17	121.1°	90.0°
C12	C14	C19	121.5°	90.0°
C12	C17	C1H	119.6°	90.0°
C1L	C1K	C1I	120.0°	90.0°
C1L	C1K	H12E	120.0°	90.0°
C1K	C1L	H12D	120.1°	90.0°
C1Q	N13	C1D	120.2°	90.0°
C1Q	N13	C1P	119.1°	90.0°
N13	C1Q	H12P	109.5°	90.0°
N13	C1Q	H12R	109.5°	90.0°
N13	C1Q	H12Q	109.4°	90.0°
C14	C19	C1G	121.0°	90.0°
C14	C19	H127	119.5°	90.0°
C17	C1H	C1I	119.5°	90.0°
C17	C1H	H12C	120.3°	90.0°
N13	C1D	C1G	120.1°	90.0°
C1D	N13	C1P	120.7°	90.0°
C1D	C1G	C19	120.3°	90.0°
C1D	C1G	H12B	119.9°	90.0°
N13	C1P	H12O	109.5°	90.0°
N13	C1P	H12M	109.5°	90.0°
N13	C1P	H12N	109.5°	90.0°
C1G	C19	H127	119.5°	90.0°
C19	C1G	H12B	119.8°	90.0°
C1K	C1I	C1H	120.3°	90.0°
C1K	C1I	C1R	119.8°	90.0°
C1I	C1K	H12E	120.0°	90.0°
C1H	C1I	C1R	119.9°	90.0°
C1I	C1H	H12C	120.2°	90.0°
C1I	C1R	O14	118.8°	90.0°
C1I	C1R	O15	118.8°	90.0°
O14	C1R	O15	122.4°	90.0°
C1R	O15	H3	109.5°	90.0°
H124	C	H12	109.4°	90.0°
H124	C	H1	109.5°	90.0°
H12	C	H1	109.5°	90.0°
H125	C1	H123	109.5°	90.0°
H125	C1	H	109.5°	90.0°
H123	C1	H	109.5°	90.0°
H12G	C1M	H12F	109.5°	90.0°
H12G	C1M	H12H	109.4°	90.0°
H12F	C1M	H12H	109.5°	90.0°
H12L	C1N	H12K	109.5°	90.0°
H12L	C1N	H12I	109.5°	90.0°
H12K	C1N	H12I	109.4°	90.0°
H12O	C1P	H12M	109.5°	90.0°
H12O	C1P	H12N	109.4°	90.0°
H12M	C1P	H12N	109.5°	90.0°
H12P	C1Q	H12R	109.5°	90.0°
H12P	C1Q	H12Q	109.4°	90.0°
H12R	C1Q	H12Q	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S	O	N1	116.4°	90.0°
O1	S	O	N	115.0°	90.0°
O1	S	N1	N	121.5°	90.0°
O1	S	N1	C1	137.1°	90.0°
O1	S	N1	C	94.0°	90.0°
O1	S	N	C1O	70.6°	90.0°
O1	S	N	H2	109.4°	90.0°
O	S	N1	N	122.5°	90.0°
O	S	N1	C1	21.0°	90.0°
O	S	N1	C	149.9°	90.0°
O	S	N	C1O	43.5°	90.0°
O	S	N	H2	136.5°	90.0°
O13	C1O	N	S	0.1°	90.0°
O13	C1O	N	C1E	179.7°	90.0°
O13	C1O	C1E	C1L	105.7°	90.0°
O13	C1O	C1E	C17	74.7°	90.0°
O13	C1O	N	H2	179.9°	90.0°
C1M	N12	C1N	C1C	179.6°	90.0°
C1M	N12	C1C	C1A	0.2°	90.0°
C1M	N12	C1C	C1F	179.9°	90.0°
N12	C1M	H12G	H12F	120.0°	90.0°
N12	C1M	H12G	H12H	120.0°	90.0°
N12	C1M	H12F	H12H	120.0°	90.0°
C1M	N12	C1N	H12L	180.0°	90.0°
C1M	N12	C1N	H12K	60.0°	90.0°
C1M	N12	C1N	H12I	60.0°	90.0°
S	N1	C1	C	128.9°	90.0°
N1	S	N	C1O	168.3°	90.0°
N1	S	N	H2	11.6°	90.0°
S	N1	C	H124	180.0°	90.0°
S	N1	C	H12	60.0°	90.0°
S	N1	C	H1	60.0°	90.0°
S	N1	C1	H125	180.0°	90.0°
S	N1	C1	H123	60.0°	90.0°
S	N1	C1	H	60.0°	90.0°
N	S	N1	C1	101.5°	90.0°
N	S	N1	C	27.4°	90.0°
S	N	C1O	H2	180.0°	90.0°
S	N	C1O	C1E	179.7°	90.0°
C1N	N12	C1C	C1A	179.8°	90.0°
C1N	N12	C1C	C1F	0.3°	90.0°
C1N	N12	C1M	H12G	180.0°	90.0°
C1N	N12	C1M	H12F	60.0°	90.0°
C1N	N12	C1M	H12H	60.0°	90.0°
N12	C1N	H12L	H12K	120.0°	90.0°
N12	C1N	H12L	H12I	120.0°	90.0°
N12	C1N	H12K	H12I	120.0°	90.0°
N12	C1C	C1A	C1F	179.9°	90.0°
N12	C1C	C1A	C15	179.9°	90.0°
N12	C1C	C1F	C18	179.9°	90.0°
N12	C1C	C1A	H128	0.1°	90.0°
N12	C1C	C1F	H12A	0.1°	90.0°
C1C	N12	C1M	H12G	0.4°	90.0°
C1C	N12	C1M	H12F	119.6°	90.0°
C1C	N12	C1M	H12H	120.4°	90.0°
C1C	N12	C1N	H12L	0.4°	90.0°
C1C	N12	C1N	H12K	120.4°	90.0°
C1C	N12	C1N	H12I	119.6°	90.0°
C1	N1	C	H124	50.3°	90.0°
C1	N1	C	H12	69.6°	90.0°
C1	N1	C	H1	170.4°	90.0°
N1	C1	H125	H123	120.0°	90.0°
N1	C1	H125	H	120.0°	90.0°
N1	C1	H123	H	120.0°	90.0°
N1	C	H124	H12	120.0°	90.0°
N1	C	H124	H1	120.0°	90.0°
N1	C	H12	H1	120.0°	90.0°
C	N1	C1	H125	51.1°	90.0°
C	N1	C1	H123	171.1°	90.0°
C	N1	C1	H	68.9°	90.0°
C1C	C1A	C15	H128	180.0°	90.0°
C1A	C1C	C1F	C18	0.1°	90.0°
C1C	C1A	C15	O12	180.0°	90.0°
C1C	C1A	C15	C13	0.1°	90.0°
C1A	C1C	C1F	H12A	180.0°	90.0°
C1F	C1C	C1A	C15	0.1°	90.0°
C1C	C1F	C18	H12A	180.0°	90.0°
C1C	C1F	C18	C13	0.0°	90.0°
C1C	C1F	C18	H126	180.0°	90.0°
C1F	C1C	C1A	H128	179.9°	90.0°
N	C1O	C1E	C1L	74.7°	90.0°
N	C1O	C1E	C17	105.0°	90.0°
C1O	C1E	C1L	C17	179.7°	90.0°
C1O	C1E	C17	C12	0.1°	90.0°
C1O	C1E	C1L	C1K	179.8°	90.0°
C1O	C1E	C17	C1H	179.6°	90.0°
C1E	C1O	N	H2	0.2°	90.0°
C1O	C1E	C1L	H12D	0.2°	90.0°
C1A	C15	O12	C13	180.0°	90.0°
C1A	C15	O12	C16	179.9°	90.0°
C1A	C15	C13	C18	0.0°	90.0°
C1A	C15	C13	C12	179.8°	90.0°
C1F	C18	C13	C15	0.0°	90.0°
C1F	C18	C13	H126	180.0°	90.0°
C1F	C18	C13	C12	179.8°	90.0°
O12	C15	C13	C18	180.0°	90.0°
O12	C15	C13	C12	0.2°	90.0°
C15	O12	C16	C1B	180.0°	90.0°
C15	O12	C16	C14	0.0°	90.0°
O12	C15	C1A	H128	0.0°	90.0°
C13	C15	O12	C16	0.0°	90.0°
C15	C13	C18	C12	179.8°	90.0°
C15	C13	C12	C14	0.4°	90.0°
C15	C13	C12	C17	179.6°	90.0°
C15	C13	C18	H126	180.0°	90.0°
C13	C15	C1A	H128	179.9°	90.0°
O12	C16	C1B	C14	180.0°	90.0°
O12	C16	C1B	C1D	179.9°	90.0°
O12	C16	C14	C12	0.2°	90.0°
O12	C16	C14	C19	179.9°	90.0°
O12	C16	C1B	H129	0.1°	90.0°
C18	C13	C12	C14	179.8°	90.0°
C18	C13	C12	C17	0.6°	90.0°
C13	C18	C1F	H12A	180.0°	90.0°
C13	C12	C17	C1E	108.0°	90.0°
C13	C12	C14	C16	0.4°	90.0°
C13	C12	C14	C17	179.2°	90.0°
C13	C12	C14	C19	179.9°	90.0°
C13	C12	C17	C1H	72.4°	90.0°
C12	C13	C18	H126	0.2°	90.0°
C1L	C1E	C17	C12	179.6°	90.0°
C1E	C1L	C1K	H12D	180.0°	90.0°
C1L	C1E	C17	C1H	0.0°	90.0°
C1E	C1L	C1K	C1I	0.2°	90.0°
C1E	C1L	C1K	H12E	179.8°	90.0°
C1E	C17	C12	C14	71.2°	90.0°
C1E	C17	C12	C1H	179.6°	90.0°
C17	C1E	C1L	C1K	0.1°	90.0°
C1E	C17	C1H	C1I	0.1°	90.0°
C1E	C17	C1H	H12C	179.9°	90.0°
C17	C1E	C1L	H12D	179.9°	90.0°
C16	C1B	C1D	H129	180.0°	90.0°
C1B	C16	C14	C12	179.8°	90.0°
C1B	C16	C14	C19	0.1°	90.0°
C16	C1B	C1D	N13	179.8°	90.0°
C16	C1B	C1D	C1G	0.1°	90.0°
C14	C16	C1B	C1D	0.0°	90.0°
C16	C14	C12	C19	179.7°	90.0°
C16	C14	C12	C17	179.6°	90.0°
C16	C14	C19	C1G	0.1°	90.0°
C16	C14	C19	H127	179.9°	90.0°
C14	C16	C1B	H129	180.0°	90.0°
C1B	C1D	N13	C1Q	6.5°	90.0°
C1B	C1D	N13	C1G	179.8°	90.0°
C1B	C1D	N13	C1P	174.2°	90.0°
C1B	C1D	C1G	C19	0.1°	90.0°
C1B	C1D	C1G	H12B	179.9°	90.0°
C14	C12	C17	C1H	108.4°	90.0°
C12	C14	C19	C1G	179.8°	90.0°
C12	C14	C19	H127	0.2°	90.0°
C17	C12	C14	C19	0.7°	90.0°
C12	C17	C1H	C1I	179.7°	90.0°
C12	C17	C1H	H12C	0.3°	90.0°
C1L	C1K	C1I	H12E	180.0°	90.0°
C1L	C1K	C1I	C1H	0.1°	90.0°
C1L	C1K	C1I	C1R	179.9°	90.0°
C1Q	N13	C1D	C1P	179.3°	90.0°
C1Q	N13	C1D	C1G	173.2°	90.0°
C1Q	N13	C1P	H12O	180.0°	90.0°
C1Q	N13	C1P	H12M	60.0°	90.0°
C1Q	N13	C1P	H12N	60.0°	90.0°
N13	C1Q	H12P	H12R	120.0°	90.0°
N13	C1Q	H12P	H12Q	120.0°	90.0°
N13	C1Q	H12R	H12Q	120.0°	90.0°
C14	C19	C1G	C1D	0.1°	90.0°
C14	C19	C1G	H127	180.0°	90.0°
C14	C19	C1G	H12B	179.9°	90.0°
C17	C1H	C1I	C1K	0.0°	90.0°
C17	C1H	C1I	H12C	180.0°	90.0°
C17	C1H	C1I	C1R	179.8°	90.0°
N13	C1D	C1G	C19	179.9°	90.0°
N13	C1D	C1B	H129	0.2°	90.0°
N13	C1D	C1G	H12B	0.1°	90.0°
C1D	N13	C1P	H12O	0.7°	90.0°
C1D	N13	C1P	H12M	119.3°	90.0°
C1D	N13	C1P	H12N	120.7°	90.0°
C1D	N13	C1Q	H12P	180.0°	90.0°
C1D	N13	C1Q	H12R	60.0°	90.0°
C1D	N13	C1Q	H12Q	60.0°	90.0°
C1G	C1D	N13	C1P	6.1°	90.0°
C1D	C1G	C19	H12B	180.0°	90.0°
C1D	C1G	C19	H127	179.9°	90.0°
C1G	C1D	C1B	H129	179.9°	90.0°
N13	C1P	H12O	H12M	120.0°	90.0°
N13	C1P	H12O	H12N	120.0°	90.0°
N13	C1P	H12M	H12N	120.0°	90.0°
C1P	N13	C1Q	H12P	0.7°	90.0°
C1P	N13	C1Q	H12R	119.3°	90.0°
C1P	N13	C1Q	H12Q	120.7°	90.0°
C1K	C1I	C1H	C1R	179.8°	90.0°
C1K	C1I	C1R	O14	128.2°	90.0°
C1K	C1I	C1R	O15	52.1°	90.0°
C1K	C1I	C1H	H12C	180.0°	90.0°
C1I	C1K	C1L	H12D	179.8°	90.0°
C1H	C1I	C1R	O14	51.6°	90.0°
C1H	C1I	C1R	O15	128.2°	90.0°
C1H	C1I	C1K	H12E	179.9°	90.0°
C1I	C1R	O14	O15	179.8°	90.0°
C1R	C1I	C1H	H12C	0.3°	90.0°
C1R	C1I	C1K	H12E	0.1°	90.0°
C1I	C1R	O15	H3	179.8°	90.0°
O14	C1R	O15	H3	0.0°	90.0°
H124	C	H12	H1	120.0°	90.0°
H125	C1	H123	H	120.0°	90.0°
H126	C18	C1F	H12A	0.0°	90.0°
H127	C19	C1G	H12B	0.1°	90.0°
H12E	C1K	C1L	H12D	0.2°	90.0°
H12G	C1M	H12F	H12H	120.0°	90.0°
H12L	C1N	H12K	H12I	120.0°	90.0°
H12O	C1P	H12M	H12N	119.9°	90.0°
H12P	C1Q	H12R	H12Q	120.0°	90.0°

Release date:	2024-10-23
Definition date:	2024-10-14
Last modified:	2024-10-18
Release status:	REL
Processing site:	RCSB
Derived from:	9DXL