0KI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C13	doub	1.21Å	1.26Å
C11	C12	sing	1.53Å	1.53Å
C11	C8	sing	1.51Å	1.53Å
C9	C10	sing	1.53Å	1.53Å
C9	C1	sing	1.51Å	1.52Å
C12	C13	sing	1.51Å	1.53Å
C13	O1	sing	1.34Å	1.26Å
C6	C1	doub	1.36Å	1.39Å	Aromatic
C6	C5	sing	1.40Å	1.40Å	Aromatic
C1	C2	sing	1.39Å	1.39Å	Aromatic
C8	C5	sing	1.42Å	1.41Å	Aromatic
C8	C7	doub	1.36Å	1.39Å	Aromatic
C5	C4	doub	1.41Å	1.37Å	Aromatic
O3	C14	doub	1.22Å	1.26Å
C2	C3	doub	1.38Å	1.38Å	Aromatic
C7	C14	sing	1.47Å	1.52Å
C7	N1	sing	1.38Å	1.32Å	Aromatic
C4	C3	sing	1.39Å	1.40Å	Aromatic
C4	N1	sing	1.37Å	1.33Å	Aromatic
C14	O4	sing	1.35Å	1.25Å
C3	CL1	sing	1.74Å	1.78Å
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C10	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
N1	H12	sing	0.97Å	1.00Å
O1	H13	sing	0.97Å	0.95Å
O4	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C13	C12	120.2°	120.0°
O2	C13	O1	119.6°	120.0°
C12	C11	C8	113.3°	109.4°
C11	C12	C13	113.5°	109.5°
C12	C11	H8	108.5°	109.5°
C12	C11	H9	108.5°	109.5°
C11	C12	H10	108.4°	109.4°
C11	C12	H11	108.4°	109.5°
C11	C8	C5	126.5°	126.1°
C11	C8	C7	127.5°	126.1°
C8	C11	H8	108.5°	109.5°
C8	C11	H9	108.5°	109.5°
C10	C9	C1	112.2°	109.4°
C9	C10	H1	109.5°	109.5°
C9	C10	H2	109.5°	109.5°
C9	C10	H3	109.5°	109.5°
C10	C9	H6	108.8°	109.5°
C10	C9	H7	108.8°	109.5°
C9	C1	C6	120.2°	119.7°
C9	C1	C2	119.6°	119.7°
C1	C9	H6	108.8°	109.5°
C1	C9	H7	108.8°	109.5°
C12	C13	O1	120.2°	120.0°
C13	C12	H10	108.5°	109.4°
C13	C12	H11	108.5°	109.5°
C13	O1	H13	109.5°	117.0°
C1	C6	C5	120.0°	119.8°
C6	C1	C2	120.2°	120.7°
C1	C6	H5	120.0°	120.1°
C6	C5	C8	133.9°	133.3°
C6	C5	C4	119.5°	119.7°
C5	C6	H5	120.0°	120.1°
C1	C2	C3	120.0°	120.6°
C1	C2	H4	120.0°	119.7°
C5	C8	C7	106.0°	107.7°
C8	C5	C4	106.6°	107.0°
C8	C7	C14	127.9°	125.5°
C8	C7	N1	108.2°	109.1°
C5	C4	C3	120.5°	119.4°
C5	C4	N1	108.1°	107.4°
O3	C14	C7	121.8°	120.0°
O3	C14	O4	119.7°	119.9°
C2	C3	C4	119.7°	119.8°
C2	C3	CL1	120.2°	120.1°
C3	C2	H4	120.0°	119.7°
C14	C7	N1	123.8°	125.4°
C7	C14	O4	118.5°	120.0°
C7	N1	C4	111.1°	108.8°
C7	N1	H12	124.5°	125.6°
C3	C4	N1	131.3°	133.2°
C4	C3	CL1	120.0°	120.1°
C4	N1	H12	124.5°	125.6°
C14	O4	H14	109.5°	117.0°
H1	C10	H2	109.5°	109.4°
H1	C10	H3	109.5°	109.4°
H2	C10	H3	109.5°	109.5°
H6	C9	H7	109.5°	109.5°
H8	C11	H9	109.5°	109.5°
H10	C12	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C13	C12	C11	65.0°	0.0°
O2	C13	C12	O1	179.6°	180.0°
O2	C13	C12	H10	55.6°	120.0°
O2	C13	C12	H11	174.5°	120.0°
O2	C13	O1	H13	0.0°	0.0°
C12	C11	C8	H8	120.5°	120.0°
C12	C11	C8	H9	120.6°	120.0°
C11	C12	C13	H10	120.6°	119.9°
C11	C12	C13	H11	120.6°	120.0°
C11	C12	C13	O1	115.4°	180.0°
C12	C11	C8	C5	100.9°	90.0°
C12	C11	C8	C7	79.8°	90.1°
C12	C11	H8	H9	118.3°	120.0°
C11	C12	H10	H11	118.2°	120.1°
C8	C11	C12	C13	103.7°	180.0°
C11	C8	C5	C6	0.6°	0.1°
C11	C8	C5	C7	179.4°	179.9°
C11	C8	C5	C4	179.8°	179.9°
C11	C8	C7	C14	0.7°	0.1°
C11	C8	C7	N1	179.9°	180.0°
C8	C11	H8	H9	118.3°	120.0°
C8	C11	C12	H10	135.7°	60.1°
C8	C11	C12	H11	16.9°	60.0°
C10	C9	C1	H6	120.4°	120.0°
C10	C9	C1	H7	120.4°	120.0°
C10	C9	C1	C6	94.6°	90.3°
C10	C9	C1	C2	85.5°	90.0°
C9	C10	H1	H2	120.0°	120.0°
C9	C10	H1	H3	120.0°	120.0°
C9	C10	H2	H3	120.0°	120.0°
C10	C9	H6	H7	118.8°	120.0°
C9	C1	C6	C2	179.9°	179.7°
C9	C1	C6	C5	180.0°	179.7°
C9	C1	C2	C3	179.8°	179.6°
C1	C9	C10	H1	180.0°	60.0°
C1	C9	C10	H2	60.0°	60.0°
C1	C9	C10	H3	60.0°	180.0°
C9	C1	C2	H4	0.2°	0.3°
C9	C1	C6	H5	0.0°	0.3°
C1	C9	H6	H7	118.7°	120.0°
C13	C12	C11	H8	135.8°	60.0°
C13	C12	C11	H9	16.9°	60.0°
C13	C12	H10	H11	118.2°	120.0°
C12	C13	O1	H13	179.6°	180.0°
O1	C13	C12	H10	124.0°	60.1°
O1	C13	C12	H11	5.1°	60.0°
C1	C6	C5	H5	180.0°	179.9°
C1	C6	C5	C8	179.7°	180.0°
C1	C6	C5	C4	0.1°	0.0°
C6	C1	C2	C3	0.2°	0.1°
C6	C1	C2	H4	179.8°	180.0°
C6	C1	C9	H6	145.0°	149.7°
C6	C1	C9	H7	25.8°	29.7°
C5	C6	C1	C2	0.1°	0.0°
C6	C5	C8	C4	179.7°	180.0°
C6	C5	C8	C7	180.0°	180.0°
C6	C5	C4	C3	0.1°	0.0°
C6	C5	C4	N1	179.9°	180.0°
C1	C2	C3	H4	180.0°	179.9°
C1	C2	C3	C4	0.2°	0.1°
C1	C2	C3	CL1	179.9°	180.0°
C2	C1	C6	H5	179.9°	180.0°
C2	C1	C9	H6	35.0°	30.0°
C2	C1	C9	H7	154.1°	150.0°
C5	C8	C7	C14	179.9°	180.0°
C5	C8	C7	N1	0.5°	0.0°
C8	C5	C4	C3	179.8°	180.0°
C8	C5	C4	N1	0.1°	0.0°
C8	C5	C6	H5	0.3°	0.1°
C5	C8	C11	H8	19.6°	150.0°
C5	C8	C11	H9	138.5°	30.0°
C7	C8	C5	C4	0.4°	0.0°
C8	C7	C14	O3	25.1°	0.0°
C8	C7	C14	N1	179.3°	180.0°
C8	C7	N1	C4	0.4°	0.0°
C8	C7	C14	O4	155.1°	180.0°
C7	C8	C11	H8	159.7°	29.9°
C7	C8	C11	H9	40.8°	149.9°
C8	C7	N1	H12	179.6°	180.0°
C5	C4	C3	C2	0.1°	0.1°
C5	C4	N1	C7	0.2°	0.0°
C5	C4	C3	N1	179.9°	180.0°
C5	C4	C3	CL1	180.0°	180.0°
C4	C5	C6	H5	179.9°	180.0°
C5	C4	N1	H12	179.8°	180.0°
O3	C14	C7	O4	179.8°	180.0°
O3	C14	C7	N1	155.5°	180.0°
O3	C14	O4	H14	0.0°	0.0°
C2	C3	C4	CL1	179.9°	179.9°
C2	C3	C4	N1	180.0°	180.0°
C14	C7	N1	C4	179.8°	180.0°
C14	C7	N1	H12	0.1°	0.0°
C7	C14	O4	H14	179.8°	180.0°
C7	N1	C4	C3	179.9°	180.0°
C7	N1	C4	H12	180.0°	180.0°
N1	C7	C14	O4	24.3°	0.0°
C4	C3	C2	H4	179.8°	180.0°
C3	C4	N1	H12	0.1°	0.0°
N1	C4	C3	CL1	0.1°	0.1°
CL1	C3	C2	H4	0.1°	0.1°
H1	C10	H2	H3	120.0°	119.9°
H1	C10	C9	H6	59.6°	60.0°
H1	C10	C9	H7	59.6°	180.0°
H2	C10	C9	H6	60.4°	180.0°
H2	C10	C9	H7	179.6°	60.0°
H3	C10	C9	H6	179.6°	60.0°
H3	C10	C9	H7	60.4°	60.0°
H8	C11	C12	H10	15.2°	60.0°
H8	C11	C12	H11	103.6°	180.0°
H9	C11	C12	H10	103.7°	179.9°
H9	C11	C12	H11	137.5°	60.0°

Release date:	2022-06-01
Definition date:	2021-06-10
Last modified:	2022-05-27
Release status:	REL
Processing site:	PDBJ
Derived from:	7EZF