IK3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C13	doub	1.21Å	1.25Å
C13	N2	sing	1.35Å	1.35Å
C13	C14	sing	1.51Å	1.50Å
N2	C5	sing	1.47Å	1.46Å
C3	C2	sing	1.51Å	1.48Å
C3	N1	sing	1.47Å	1.38Å
C2	C1	doub	1.31Å	1.34Å
C5	C4	sing	1.51Å	1.54Å
C5	C6	sing	1.53Å	1.53Å
O1	C4	doub	1.21Å	1.23Å
C4	N1	sing	1.35Å	1.30Å
C6	C7	sing	1.51Å	1.51Å
C7	C8	doub	1.38Å	1.40Å	Aromatic
C7	C12	sing	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.38Å	Aromatic
C9	C10	doub	1.39Å	1.39Å	Aromatic
C11	C10	sing	1.39Å	1.39Å	Aromatic
C10	O2	sing	1.36Å	1.37Å
C14	H1	sing	1.09Å	1.10Å
C14	H2	sing	1.09Å	1.10Å
C14	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
N1	H11	sing	0.97Å	1.00Å
N2	H12	sing	0.97Å	1.00Å
C3	H13	sing	1.09Å	1.10Å
C3	H14	sing	1.09Å	1.10Å
C1	H15	sing	1.08Å	1.08Å
C1	H16	sing	1.08Å	1.08Å
C2	H17	sing	1.08Å	1.08Å
O2	H18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C13	N2	121.9°	120.1°
O3	C13	C14	121.4°	120.0°
N2	C13	C14	116.6°	120.0°
C13	N2	C5	128.4°	120.0°
C13	N2	H12	115.8°	120.0°
C13	C14	H1	109.5°	109.4°
C13	C14	H2	109.5°	109.5°
C13	C14	H3	109.5°	109.5°
N2	C5	C4	119.0°	109.5°
N2	C5	C6	109.6°	109.5°
N2	C5	H4	104.1°	109.4°
C5	N2	H12	115.8°	120.0°
C2	C3	N1	131.0°	109.5°
C3	C2	C1	121.6°	120.0°
C2	C3	H13	103.9°	109.5°
C2	C3	H14	103.8°	109.4°
C3	C2	H17	119.2°	120.0°
C3	N1	C4	122.6°	120.0°
C3	N1	H11	118.7°	120.0°
N1	C3	H13	103.8°	109.5°
N1	C3	H14	103.9°	109.5°
C2	C1	H15	120.0°	120.0°
C2	C1	H16	120.0°	120.0°
C1	C2	H17	119.2°	120.0°
C4	C5	C6	115.3°	109.5°
C5	C4	O1	120.1°	120.0°
C5	C4	N1	124.1°	120.0°
C4	C5	H4	103.4°	109.4°
C5	C6	C7	116.6°	109.4°
C6	C5	H4	103.4°	109.5°
C5	C6	H5	107.7°	109.5°
C5	C6	H6	107.7°	109.5°
O1	C4	N1	115.7°	120.0°
C4	N1	H11	118.7°	120.0°
C6	C7	C8	121.5°	119.9°
C6	C7	C12	119.9°	119.9°
C7	C6	H5	107.7°	109.5°
C7	C6	H6	107.6°	109.4°
C8	C7	C12	118.5°	120.1°
C7	C8	C9	121.0°	120.1°
C7	C8	H8	119.5°	120.0°
C7	C12	C11	121.2°	120.0°
C7	C12	H10	119.4°	119.9°
C8	C9	C10	119.3°	119.9°
C9	C8	H8	119.5°	120.0°
C8	C9	H9	120.4°	120.0°
C12	C11	C10	119.5°	119.9°
C12	C11	H7	120.2°	120.0°
C11	C12	H10	119.4°	120.0°
C9	C10	C11	120.5°	119.9°
C9	C10	O2	121.7°	120.1°
C10	C9	H9	120.4°	120.0°
C11	C10	O2	117.8°	120.0°
C10	C11	H7	120.2°	120.1°
C10	O2	H18	109.5°	114.0°
H1	C14	H2	109.4°	109.5°
H1	C14	H3	109.5°	109.5°
H2	C14	H3	109.5°	109.5°
H5	C6	H6	109.5°	109.5°
H13	C3	H14	109.4°	109.5°
H15	C1	H16	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C13	N2	C14	177.2°	180.0°
O3	C13	N2	C5	133.1°	0.0°
O3	C13	C14	H1	0.0°	180.0°
O3	C13	C14	H2	120.0°	60.0°
O3	C13	C14	H3	120.0°	60.0°
O3	C13	N2	H12	46.8°	180.0°
C13	N2	C5	H12	180.0°	180.0°
C13	N2	C5	C4	69.3°	60.0°
C13	N2	C5	C6	66.3°	60.0°
N2	C13	C14	H1	177.2°	0.0°
N2	C13	C14	H2	57.3°	120.0°
N2	C13	C14	H3	62.7°	120.0°
C13	N2	C5	H4	176.4°	180.0°
C14	C13	N2	C5	49.6°	180.0°
C13	C14	H1	H2	120.0°	120.0°
C13	C14	H1	H3	120.0°	119.9°
C13	C14	H2	H3	120.0°	120.0°
C14	C13	N2	H12	130.4°	0.0°
N2	C5	C4	C6	133.3°	120.0°
N2	C5	C4	H4	114.7°	120.0°
N2	C5	C6	H4	110.5°	120.0°
N2	C5	C4	O1	42.3°	20.3°
N2	C5	C4	N1	134.8°	160.0°
N2	C5	C6	C7	95.2°	65.0°
N2	C5	C6	H5	143.8°	55.0°
N2	C5	C6	H6	25.9°	175.1°
C2	C3	N1	H13	122.8°	120.0°
C2	C3	N1	H14	122.8°	120.0°
C3	C2	C1	H17	180.0°	179.9°
C2	C3	N1	C4	159.2°	180.0°
C2	C3	N1	H11	20.7°	0.0°
C2	C3	H13	H14	110.4°	120.0°
C3	C2	C1	H15	0.0°	0.1°
C3	C2	C1	H16	180.0°	180.0°
N1	C3	C2	C1	56.8°	124.9°
C3	N1	C4	C5	122.4°	180.0°
C3	N1	C4	O1	54.8°	0.3°
C3	N1	C4	H11	180.0°	179.9°
N1	C3	H13	H14	110.4°	120.0°
N1	C3	C2	H17	123.2°	54.9°
C1	C2	C3	H13	179.6°	4.9°
C1	C2	C3	H14	66.0°	115.1°
C2	C1	H15	H16	180.0°	179.9°
C4	C5	C6	H4	112.0°	120.0°
C5	C4	O1	N1	177.4°	179.7°
C4	C5	C6	C7	42.3°	175.0°
C4	C5	C6	H5	78.7°	65.0°
C4	C5	C6	H6	163.3°	55.0°
C5	C4	N1	H11	57.6°	0.1°
C4	C5	N2	H12	110.7°	120.0°
C6	C5	C4	O1	91.0°	99.7°
C6	C5	C4	N1	91.9°	80.0°
C5	C6	C7	H5	121.0°	120.0°
C5	C6	C7	H6	121.0°	120.0°
C5	C6	C7	C8	102.5°	90.0°
C5	C6	C7	C12	80.6°	90.0°
C5	C6	H5	H6	116.8°	120.0°
C6	C5	N2	H12	113.6°	120.0°
O1	C4	C5	H4	157.0°	140.3°
O1	C4	N1	H11	125.2°	179.8°
N1	C4	C5	H4	20.2°	40.0°
C4	N1	C3	H13	78.0°	60.0°
C4	N1	C3	H14	36.5°	60.0°
C6	C7	C8	C12	176.9°	179.9°
C6	C7	C8	C9	178.0°	179.7°
C6	C7	C12	C11	177.6°	180.0°
C7	C6	C5	H4	154.3°	55.0°
C7	C6	H5	H6	116.7°	120.0°
C6	C7	C8	H8	2.0°	0.0°
C6	C7	C12	H10	2.4°	0.1°
C7	C8	C9	H8	180.0°	179.7°
C8	C7	C12	C11	0.7°	0.1°
C7	C8	C9	C10	0.9°	0.6°
C8	C7	C6	H5	136.5°	30.0°
C8	C7	C6	H6	18.5°	150.0°
C7	C8	C9	H9	179.1°	180.0°
C8	C7	C12	H10	179.4°	180.0°
C12	C7	C8	C9	1.1°	0.2°
C7	C12	C11	H10	180.0°	179.9°
C7	C12	C11	C10	0.1°	0.0°
C12	C7	C6	H5	40.4°	150.0°
C12	C7	C6	H6	158.4°	29.9°
C7	C12	C11	H7	179.9°	179.7°
C12	C7	C8	H8	178.9°	179.9°
C8	C9	C10	H9	180.0°	179.5°
C8	C9	C10	C11	0.4°	0.6°
C8	C9	C10	O2	179.4°	179.5°
C12	C11	C10	C9	0.0°	0.3°
C12	C11	C10	H7	180.0°	179.7°
C12	C11	C10	O2	179.1°	179.8°
C9	C10	C11	O2	179.1°	179.9°
C9	C10	C11	H7	180.0°	180.0°
C10	C9	C8	H8	179.1°	179.7°
C9	C10	O2	H18	180.0°	90.0°
C11	C10	C9	H9	179.6°	179.9°
C10	C11	C12	H10	179.9°	179.9°
C11	C10	O2	H18	0.9°	90.0°
O2	C10	C11	H7	0.9°	0.1°
O2	C10	C9	H9	0.5°	0.0°
H1	C14	H2	H3	120.0°	120.0°
H4	C5	C6	H5	33.3°	175.0°
H4	C5	C6	H6	84.6°	64.9°
H4	C5	N2	H12	3.6°	0.0°
H7	C11	C12	H10	0.1°	0.2°
H8	C8	C9	H9	1.0°	0.3°
H11	N1	C3	H13	102.0°	120.0°
H11	N1	C3	H14	143.5°	120.0°
H13	C3	C2	H17	0.5°	174.9°
H14	C3	C2	H17	114.0°	65.1°
H15	C1	C2	H17	180.0°	180.0°
H16	C1	C2	H17	0.1°	0.1°

Release date:	2022-11-23
Definition date:	2022-03-22
Last modified:	2022-11-18
Release status:	REL
Processing site:	PDBE
Derived from:	7Z9O