I9K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	0.00Å	1.23Å
C	C1	sing	0.00Å	1.48Å
C1	C2	sing	0.00Å	1.39Å	Aromatic
C2	C3	doub	0.00Å	1.38Å	Aromatic
C3	C4	sing	0.00Å	1.37Å	Aromatic
C4	C5	doub	0.00Å	1.38Å	Aromatic
C1	C6	doub	0.00Å	1.41Å	Aromatic
C5	C6	sing	0.00Å	1.39Å	Aromatic
C6	C7	sing	0.00Å	1.48Å
O1	C7	doub	0.00Å	1.23Å
C	C8	sing	0.00Å	1.48Å
C8	C9	doub	0.00Å	1.41Å	Aromatic
C7	C9	sing	0.00Å	1.48Å
C9	C10	sing	0.00Å	1.39Å	Aromatic
C10	C11	doub	0.00Å	1.38Å	Aromatic
C11	S	sing	0.00Å	1.78Å
N	S	sing	0.00Å	1.63Å
N	C12	sing	0.00Å	1.48Å
C12	C13	sing	0.00Å	1.52Å
C13	N1	sing	0.00Å	1.47Å
C14	N1	sing	0.00Å	1.35Å
C15	C14	sing	0.00Å	1.52Å
C16	C15	sing	0.00Å	1.54Å
O2	C16	sing	0.00Å	1.43Å
C17	C16	sing	0.00Å	1.54Å
O3	C17	sing	0.00Å	1.33Å
O4	C17	doub	0.00Å	1.22Å
C18	C16	sing	0.00Å	1.54Å
C19	C18	sing	0.00Å	1.51Å
O5	C19	sing	0.00Å	1.31Å
O6	C19	doub	0.00Å	1.22Å
O7	C14	doub	0.00Å	1.22Å
N1	C20	sing	0.00Å	1.47Å
C20	C21	sing	0.00Å	1.50Å
C21	N	sing	0.00Å	1.47Å
O8	S	doub	0.00Å	1.43Å
S	O9	doub	0.00Å	1.43Å
C22	C11	sing	0.00Å	1.40Å	Aromatic
O10	C22	sing	0.00Å	1.36Å
C23	C22	doub	0.00Å	1.39Å	Aromatic
C8	C23	sing	0.00Å	1.40Å	Aromatic
C10	H4	sing	0.00Å	1.08Å
C12	H5	sing	0.00Å	1.10Å
C12	H6	sing	0.00Å	1.10Å
C13	H7	sing	0.00Å	1.10Å
C13	H8	sing	0.00Å	1.10Å
C15	H9	sing	0.00Å	1.10Å
C15	H10	sing	0.00Å	1.10Å
C21	H18	sing	0.00Å	1.10Å
C21	H19	sing	0.00Å	1.10Å
C23	H21	sing	0.00Å	1.08Å
C2	H	sing	0.00Å	1.08Å
C3	H1	sing	0.00Å	1.08Å
C4	H2	sing	0.00Å	1.08Å
C5	H3	sing	0.00Å	1.08Å
O2	H11	sing	0.00Å	0.95Å
O3	H12	sing	0.00Å	0.95Å
C18	H13	sing	0.00Å	1.10Å
C18	H14	sing	0.00Å	1.10Å
C20	H16	sing	0.00Å	1.10Å
C20	H17	sing	0.00Å	1.10Å
O10	H20	sing	0.00Å	0.95Å
O5	H15	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C1	121.1°	90.0°
O	C	C8	121.0°	90.0°
C	C1	C2	119.3°	90.0°
C	C1	C6	121.1°	90.0°
C1	C	C8	117.8°	90.0°
C1	C2	C3	120.1°	90.0°
C2	C1	C6	119.4°	90.0°
C1	C2	H	119.9°	90.0°
C2	C3	C4	120.4°	90.0°
C3	C2	H	119.9°	90.0°
C2	C3	H1	119.8°	90.0°
C3	C4	C5	120.5°	90.0°
C4	C3	H1	119.8°	90.0°
C3	C4	H2	119.8°	90.0°
C4	C5	C6	120.0°	90.0°
C5	C4	H2	119.8°	90.0°
C4	C5	H3	120.0°	90.0°
C1	C6	C5	119.5°	90.0°
C1	C6	C7	121.0°	90.0°
C5	C6	C7	119.2°	90.0°
C6	C5	H3	120.0°	90.0°
C6	C7	O1	121.0°	90.0°
C6	C7	C9	117.8°	90.0°
O1	C7	C9	121.1°	90.0°
C	C8	C9	120.9°	90.0°
C	C8	C23	119.3°	90.0°
C8	C9	C7	121.2°	90.0°
C8	C9	C10	119.0°	90.0°
C9	C8	C23	119.7°	90.0°
C7	C9	C10	119.7°	90.0°
C9	C10	C11	120.9°	90.0°
C9	C10	H4	119.6°	90.0°
C10	C11	S	117.7°	90.0°
C10	C11	C22	120.6°	90.0°
C11	C10	H4	119.6°	90.0°
C11	S	N	106.9°	90.0°
C11	S	O8	107.4°	90.0°
C11	S	O9	108.1°	90.0°
S	C11	C22	121.6°	90.0°
S	N	C12	117.6°	90.0°
S	N	C21	118.0°	90.0°
N	S	O8	106.9°	90.0°
N	S	O9	106.8°	90.0°
N	C12	C13	109.1°	90.0°
C12	N	C21	112.2°	90.0°
N	C12	H5	109.6°	90.0°
N	C12	H6	109.6°	90.0°
C12	C13	N1	109.9°	90.0°
C13	C12	H5	109.6°	90.0°
C13	C12	H6	109.6°	90.0°
C12	C13	H7	109.4°	90.0°
C12	C13	H8	109.4°	90.0°
C13	N1	C14	121.3°	90.0°
C13	N1	C20	109.2°	90.0°
N1	C13	H7	109.4°	90.0°
N1	C13	H8	109.4°	90.0°
N1	C14	C15	119.9°	90.0°
N1	C14	O7	121.3°	90.0°
C14	N1	C20	129.5°	90.0°
C14	C15	C16	119.0°	90.0°
C15	C14	O7	118.6°	90.0°
C14	C15	H9	107.0°	90.0°
C14	C15	H10	107.0°	90.0°
C15	C16	O2	108.8°	90.0°
C15	C16	C17	112.8°	90.0°
C15	C16	C18	107.3°	90.0°
C16	C15	H9	107.1°	90.0°
C16	C15	H10	107.0°	90.0°
O2	C16	C17	108.6°	90.0°
O2	C16	C18	109.1°	90.0°
C16	O2	H11	109.5°	90.0°
C16	C17	O3	114.6°	90.0°
C16	C17	O4	122.5°	90.0°
C17	C16	C18	110.3°	90.0°
O3	C17	O4	122.9°	90.0°
C17	O3	H12	109.5°	90.0°
C16	C18	C19	117.5°	90.0°
C16	C18	H13	107.4°	90.0°
C16	C18	H14	107.4°	90.0°
C18	C19	O5	114.9°	90.0°
C18	C19	O6	122.2°	90.0°
C19	C18	H13	107.4°	90.0°
C19	C18	H14	107.4°	90.0°
O5	C19	O6	122.9°	90.0°
C19	O5	H15	109.5°	90.0°
N1	C20	C21	109.4°	90.0°
N1	C20	H16	109.5°	90.0°
N1	C20	H17	109.5°	90.0°
C20	C21	N	108.5°	90.0°
C20	C21	H18	109.7°	90.0°
C20	C21	H19	109.7°	90.0°
C21	C20	H16	109.5°	90.0°
C21	C20	H17	109.5°	90.0°
N	C21	H18	109.7°	90.0°
N	C21	H19	109.7°	90.0°
O8	S	O9	120.0°	90.0°
C11	C22	O10	122.1°	90.0°
C11	C22	C23	118.9°	90.0°
O10	C22	C23	119.1°	90.0°
C22	O10	H20	109.5°	90.0°
C22	C23	C8	120.9°	90.0°
C22	C23	H21	119.6°	90.0°
C8	C23	H21	119.6°	90.0°
H5	C12	H6	109.4°	90.0°
H7	C13	H8	109.5°	90.0°
H9	C15	H10	109.5°	90.0°
H18	C21	H19	109.4°	90.0°
H13	C18	H14	109.5°	90.0°
H16	C20	H17	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C1	C8	175.2°	90.0°
O	C	C1	C2	15.4°	90.0°
O	C	C1	C6	170.3°	90.0°
O	C	C8	C9	170.6°	90.0°
O	C	C8	C23	12.5°	90.0°
C	C1	C2	C6	174.4°	90.0°
C	C1	C2	C3	173.9°	90.0°
C	C1	C6	C5	175.5°	90.0°
C	C1	C6	C7	1.1°	90.0°
C1	C	C8	C9	4.7°	90.0°
C1	C	C8	C23	172.3°	90.0°
C	C1	C2	H	6.2°	90.0°
C1	C2	C3	H	180.0°	90.0°
C1	C2	C3	C4	1.6°	90.0°
C2	C1	C6	C5	1.2°	90.0°
C2	C1	C6	C7	173.1°	90.0°
C2	C1	C	C8	169.4°	90.0°
C1	C2	C3	H1	178.4°	90.0°
C2	C3	C4	H1	180.0°	90.0°
C2	C3	C4	C5	0.9°	90.0°
C3	C2	C1	C6	0.5°	90.0°
C2	C3	C4	H2	179.1°	90.0°
C3	C4	C5	H2	180.0°	90.0°
C3	C4	C5	C6	0.8°	90.0°
C4	C3	C2	H	178.4°	90.0°
C3	C4	C5	H3	179.2°	90.0°
C4	C5	C6	C1	1.9°	90.0°
C4	C5	C6	H3	180.0°	90.0°
C4	C5	C6	C7	172.6°	90.0°
C5	C4	C3	H1	179.1°	90.0°
C1	C6	C5	C7	174.5°	90.0°
C1	C6	C7	O1	175.0°	90.0°
C6	C1	C	C8	4.9°	90.0°
C1	C6	C7	C9	3.0°	90.0°
C6	C1	C2	H	179.5°	90.0°
C1	C6	C5	H3	178.1°	90.0°
C5	C6	C7	O1	10.6°	90.0°
C5	C6	C7	C9	171.4°	90.0°
C6	C5	C4	H2	179.2°	90.0°
C6	C7	O1	C9	178.0°	90.0°
C6	C7	C9	C8	3.2°	90.0°
C6	C7	C9	C10	173.9°	90.0°
C7	C6	C5	H3	7.4°	90.0°
O1	C7	C9	C8	174.8°	90.0°
O1	C7	C9	C10	8.1°	90.0°
C	C8	C9	C23	176.9°	90.0°
C	C8	C9	C7	0.6°	90.0°
C	C8	C9	C10	177.8°	90.0°
C	C8	C23	C22	177.7°	90.0°
C	C8	C23	H21	2.3°	90.0°
C8	C9	C7	C10	177.2°	90.0°
C8	C9	C10	C11	0.1°	90.0°
C9	C8	C23	C22	0.7°	90.0°
C8	C9	C10	H4	179.9°	90.0°
C9	C8	C23	H21	179.3°	90.0°
C7	C9	C10	C11	177.2°	90.0°
C7	C9	C8	C23	176.3°	90.0°
C7	C9	C10	H4	2.9°	90.0°
C9	C10	C11	H4	180.0°	90.0°
C9	C10	C11	S	175.6°	90.0°
C9	C10	C11	C22	0.9°	90.0°
C10	C9	C8	C23	0.8°	90.0°
C10	C11	S	C22	176.4°	90.0°
C10	C11	S	N	99.2°	90.0°
C10	C11	S	O8	146.4°	90.0°
C10	C11	S	O9	15.5°	90.0°
C10	C11	C22	O10	179.2°	90.0°
C10	C11	C22	C23	1.0°	90.0°
C11	S	N	O8	114.7°	90.0°
C11	S	N	O9	115.6°	90.0°
C11	S	N	C12	53.7°	90.0°
C11	S	N	C21	85.8°	90.0°
C11	S	O8	O9	123.9°	90.0°
S	C11	C22	O10	4.5°	90.0°
S	C11	C22	C23	175.3°	90.0°
S	C11	C10	H4	4.4°	90.0°
S	N	C12	C21	141.7°	90.0°
S	N	C12	C13	161.9°	90.0°
S	N	C21	C20	160.2°	90.0°
N	S	O8	O9	121.7°	90.0°
N	S	C11	C22	84.4°	90.0°
S	N	C12	H5	41.9°	90.0°
S	N	C12	H6	78.1°	90.0°
S	N	C21	H18	40.4°	90.0°
S	N	C21	H19	79.9°	90.0°
N	C12	C13	H5	120.0°	90.0°
N	C12	C13	H6	120.0°	90.0°
N	C12	C13	N1	57.0°	90.0°
C12	N	C21	C20	58.2°	90.0°
C12	N	S	O8	168.5°	90.0°
C12	N	S	O9	61.8°	90.0°
N	C12	H5	H6	120.2°	90.0°
N	C12	C13	H7	63.0°	90.0°
N	C12	C13	H8	177.1°	90.0°
C12	N	C21	H18	178.0°	90.0°
C12	N	C21	H19	61.7°	90.0°
C12	C13	N1	H7	120.1°	90.0°
C12	C13	N1	H8	120.0°	90.0°
C12	C13	N1	C14	121.0°	90.0°
C12	C13	N1	C20	61.1°	90.0°
C13	C12	N	C21	56.4°	90.0°
C13	C12	H5	H6	120.2°	90.0°
C12	C13	H7	H8	119.8°	90.0°
C13	N1	C14	C20	177.5°	90.0°
C13	N1	C14	C15	178.0°	90.0°
C13	N1	C14	O7	6.5°	90.0°
C13	N1	C20	C21	63.0°	90.0°
N1	C13	C12	H5	177.0°	90.0°
N1	C13	C12	H6	62.9°	90.0°
N1	C13	H7	H8	119.8°	90.0°
C13	N1	C20	H16	57.0°	90.0°
C13	N1	C20	H17	177.0°	90.0°
N1	C14	C15	O7	175.7°	90.0°
N1	C14	C15	C16	138.0°	90.0°
C14	N1	C20	C21	119.2°	90.0°
C14	N1	C13	H7	118.9°	90.0°
C14	N1	C13	H8	0.9°	90.0°
N1	C14	C15	H9	16.6°	90.0°
N1	C14	C15	H10	100.6°	90.0°
C14	N1	C20	H16	120.8°	90.0°
C14	N1	C20	H17	0.8°	90.0°
C14	C15	C16	H9	121.4°	90.0°
C14	C15	C16	H10	121.3°	90.0°
C14	C15	C16	O2	71.0°	90.0°
C14	C15	C16	C17	49.6°	90.0°
C14	C15	C16	C18	171.2°	90.0°
C15	C14	N1	C20	4.5°	90.0°
C14	C15	H9	H10	115.7°	90.0°
C15	C16	O2	C17	123.1°	90.0°
C15	C16	O2	C18	116.7°	90.0°
C15	C16	C17	C18	119.9°	90.0°
C15	C16	C17	O3	57.7°	90.0°
C15	C16	C17	O4	123.7°	90.0°
C15	C16	C18	C19	141.2°	90.0°
C16	C15	C14	O7	46.3°	90.0°
C16	C15	H9	H10	115.7°	90.0°
C15	C16	O2	H11	124.4°	90.0°
C15	C16	C18	H13	20.0°	90.0°
C15	C16	C18	H14	97.7°	90.0°
O2	C16	C17	C18	119.5°	90.0°
O2	C16	C17	O3	178.3°	90.0°
O2	C16	C17	O4	3.0°	90.0°
O2	C16	C18	C19	23.5°	90.0°
O2	C16	C15	H9	50.4°	90.0°
O2	C16	C15	H10	167.7°	90.0°
O2	C16	C18	H13	97.7°	90.0°
O2	C16	C18	H14	144.6°	90.0°
C16	C17	O3	O4	178.7°	90.0°
C17	C16	C18	C19	95.7°	90.0°
C17	C16	C15	H9	170.9°	90.0°
C17	C16	C15	H10	71.8°	90.0°
C17	C16	O2	H11	1.3°	90.0°
C16	C17	O3	H12	178.7°	90.0°
C17	C16	C18	H13	143.1°	90.0°
C17	C16	C18	H14	25.5°	90.0°
O3	C17	C16	C18	62.2°	90.0°
O4	C17	C16	C18	116.5°	90.0°
O4	C17	O3	H12	0.0°	90.0°
C16	C18	C19	H13	121.2°	90.0°
C16	C18	C19	H14	121.2°	90.0°
C16	C18	C19	O5	68.4°	90.0°
C16	C18	C19	O6	112.6°	90.0°
C18	C16	C15	H9	67.5°	90.0°
C18	C16	C15	H10	49.8°	90.0°
C18	C16	O2	H11	118.9°	90.0°
C16	C18	H13	H14	116.4°	90.0°
C18	C19	O5	O6	179.0°	90.0°
C19	C18	H13	H14	116.3°	90.0°
C18	C19	O5	H15	179.0°	90.0°
O5	C19	C18	H13	170.5°	90.0°
O5	C19	C18	H14	52.8°	90.0°
O6	C19	C18	H13	8.6°	90.0°
O6	C19	C18	H14	126.2°	90.0°
O6	C19	O5	H15	0.0°	90.0°
O7	C14	N1	C20	171.0°	90.0°
O7	C14	C15	H9	167.7°	90.0°
O7	C14	C15	H10	75.0°	90.0°
N1	C20	C21	H16	120.0°	90.0°
N1	C20	C21	H17	120.0°	90.0°
N1	C20	C21	N	60.5°	90.0°
C20	N1	C13	H7	59.0°	90.0°
C20	N1	C13	H8	178.9°	90.0°
N1	C20	C21	H18	179.6°	90.0°
N1	C20	C21	H19	59.3°	90.0°
N1	C20	H16	H17	120.0°	90.0°
C20	C21	N	H18	119.9°	90.0°
C20	C21	N	H19	119.9°	90.0°
C20	C21	H18	H19	120.5°	90.0°
C21	C20	H16	H17	120.1°	90.0°
C21	N	S	O8	28.9°	90.0°
C21	N	S	O9	158.6°	90.0°
C21	N	C12	H5	176.3°	90.0°
C21	N	C12	H6	63.6°	90.0°
N	C21	H18	H19	120.4°	90.0°
N	C21	C20	H16	59.5°	90.0°
N	C21	C20	H17	179.5°	90.0°
O8	S	C11	C22	30.1°	90.0°
O9	S	C11	C22	161.0°	90.0°
C11	C22	O10	C23	179.8°	90.0°
C11	C22	C23	C8	0.2°	90.0°
C22	C11	C10	H4	179.1°	90.0°
C11	C22	C23	H21	179.8°	90.0°
C11	C22	O10	H20	18.6°	90.0°
O10	C22	C23	C8	180.0°	90.0°
O10	C22	C23	H21	0.0°	90.0°
C22	C23	C8	H21	180.0°	90.0°
C23	C22	O10	H20	161.2°	90.0°
H5	C12	C13	H7	56.9°	90.0°
H5	C12	C13	H8	63.0°	90.0°
H6	C12	C13	H7	177.0°	90.0°
H6	C12	C13	H8	57.1°	90.0°
H18	C21	C20	H16	60.4°	90.0°
H18	C21	C20	H17	59.6°	90.0°
H19	C21	C20	H16	179.3°	90.0°
H19	C21	C20	H17	60.7°	90.0°
H	C2	C3	H1	1.6°	90.0°
H1	C3	C4	H2	0.9°	90.0°
H2	C4	C5	H3	0.8°	90.0°

Release date:	2022-03-16
Definition date:	2022-01-24
Last modified:	2022-03-11
Release status:	REL
Processing site:	RCSB
Derived from:	5SCJ