12J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
I	C1	sing	2.10Å	2.09Å
N	C7	sing	1.35Å	1.34Å
N	C8	sing	1.40Å	1.35Å
C1	C2	doub	1.40Å	1.49Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
O1	C7	doub	1.22Å	1.22Å
C2	C3	sing	1.40Å	1.39Å	Aromatic
C2	C7	sing	1.48Å	1.50Å
O2	C10	sing	1.36Å	1.38Å
O2	C14	sing	1.43Å	1.43Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.40Å	Aromatic
C5	C6	doub	1.38Å	1.40Å	Aromatic
C8	C9	doub	1.39Å	1.40Å	Aromatic
C8	C13	sing	1.39Å	1.40Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C10	C11	doub	1.39Å	1.40Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.53Å	1.52Å
C14	C16	sing	1.53Å	1.52Å
N	HN	sing	0.97Å	1.00Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C15	H15B	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C16	H16B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
I	C1	C2	121.1°	120.1°
I	C1	C6	119.9°	120.1°
C7	N	C8	123.7°	120.0°
N	C7	O1	123.1°	120.0°
N	C7	C2	118.1°	120.0°
C7	N	HN	118.2°	120.0°
N	C8	C9	119.5°	120.1°
N	C8	C13	120.7°	120.0°
C8	N	HN	118.2°	120.1°
C2	C1	C6	119.0°	119.9°
C1	C2	C3	118.6°	119.7°
C1	C2	C7	121.1°	120.2°
C1	C6	C5	120.2°	120.2°
C1	C6	H6	119.9°	119.9°
O1	C7	C2	118.8°	120.0°
C3	C2	C7	120.3°	120.1°
C2	C3	C4	120.1°	119.9°
C2	C3	H3	119.9°	120.1°
C10	O2	C14	122.4°	117.0°
O2	C10	C9	119.4°	120.0°
O2	C10	C11	121.0°	120.1°
O2	C14	C15	109.6°	109.5°
O2	C14	C16	110.4°	109.5°
O2	C14	H14	109.2°	109.4°
C3	C4	C5	121.2°	120.2°
C4	C3	H3	119.9°	120.1°
C3	C4	H4	119.4°	119.9°
C4	C5	C6	120.8°	120.3°
C5	C4	H4	119.4°	119.9°
C4	C5	H5	119.6°	119.9°
C6	C5	H5	119.6°	119.9°
C5	C6	H6	119.9°	119.9°
C9	C8	C13	119.8°	119.9°
C8	C9	C10	120.3°	119.9°
C8	C9	H9	119.9°	120.1°
C8	C13	C12	120.1°	120.0°
C8	C13	H13	119.9°	120.0°
C9	C10	C11	119.6°	119.9°
C10	C9	H9	119.9°	120.1°
C10	C11	C12	120.4°	120.1°
C10	C11	H11	119.8°	119.9°
C11	C12	C13	119.8°	120.1°
C12	C11	H11	119.8°	119.9°
C11	C12	H12	120.1°	120.0°
C13	C12	H12	120.1°	119.9°
C12	C13	H13	119.9°	120.0°
C15	C14	C16	110.8°	109.5°
C15	C14	H14	108.8°	109.5°
C14	C15	H15	109.5°	109.4°
C14	C15	H15A	109.5°	109.5°
C14	C15	H15B	109.5°	109.5°
C16	C14	H14	108.0°	109.5°
C14	C16	H16	109.5°	109.5°
C14	C16	H16A	109.4°	109.5°
C14	C16	H16B	109.5°	109.5°
H15	C15	H15A	109.4°	109.5°
H15	C15	H15B	109.4°	109.5°
H15A	C15	H15B	109.5°	109.5°
H16	C16	H16A	109.5°	109.5°
H16	C16	H16B	109.4°	109.4°
H16A	C16	H16B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
I	C1	C2	C6	179.9°	179.7°
I	C1	C2	C3	180.0°	180.0°
I	C1	C2	C7	0.2°	0.1°
I	C1	C6	C5	179.9°	179.8°
I	C1	C6	H6	0.2°	0.0°
C7	N	C8	HN	180.0°	179.8°
N	C7	C2	C1	167.5°	180.0°
N	C7	O1	C2	179.8°	180.0°
N	C7	C2	C3	12.6°	0.1°
C7	N	C8	C9	115.1°	36.1°
C7	N	C8	C13	65.8°	144.3°
C8	N	C7	O1	1.7°	4.8°
C8	N	C7	C2	178.5°	175.2°
N	C8	C9	C13	179.0°	179.6°
N	C8	C9	C10	179.7°	180.0°
N	C8	C13	C12	179.8°	179.7°
N	C8	C9	H9	0.3°	0.1°
N	C8	C13	H13	0.2°	0.1°
C1	C2	C7	O1	12.7°	0.0°
C1	C2	C3	C7	179.9°	179.9°
C1	C2	C3	C4	0.2°	0.0°
C2	C1	C6	C5	0.1°	0.5°
C1	C2	C3	H3	179.7°	179.9°
C2	C1	C6	H6	179.9°	179.6°
C6	C1	C2	C3	0.0°	0.3°
C6	C1	C2	C7	179.9°	179.8°
C1	C6	C5	C4	0.0°	0.5°
C1	C6	C5	H6	180.0°	179.8°
C1	C6	C5	H5	179.9°	179.7°
O1	C7	C2	C3	167.2°	179.9°
O1	C7	N	HN	178.3°	175.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	0.3°	0.1°
C2	C3	C4	H4	179.7°	180.0°
C7	C2	C3	C4	179.9°	179.9°
C2	C7	N	HN	1.5°	5.0°
C7	C2	C3	H3	0.1°	0.0°
O2	C10	C9	C8	179.6°	180.0°
O2	C10	C9	C11	179.8°	180.0°
O2	C10	C11	C12	180.0°	180.0°
C10	O2	C14	C15	156.7°	154.9°
C10	O2	C14	C16	81.0°	85.1°
O2	C10	C9	H9	0.4°	0.1°
O2	C10	C11	H11	0.0°	0.0°
C10	O2	C14	H14	37.6°	34.9°
C14	O2	C10	C9	137.0°	174.8°
C14	O2	C10	C11	43.2°	5.2°
O2	C14	C15	C16	122.0°	120.0°
O2	C14	C15	H14	119.4°	119.9°
O2	C14	C16	H14	119.3°	119.9°
O2	C14	C15	H15	180.0°	60.0°
O2	C14	C15	H15A	60.0°	180.0°
O2	C14	C15	H15B	60.0°	60.0°
O2	C14	C16	H16	180.0°	59.9°
O2	C14	C16	H16A	60.0°	179.9°
O2	C14	C16	H16B	60.0°	60.0°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.2°	0.2°
C3	C4	C5	H5	179.9°	180.0°
C4	C5	C6	H5	180.0°	179.8°
C5	C4	C3	H3	179.7°	180.0°
C4	C5	C6	H6	179.9°	179.7°
C6	C5	C4	H4	179.8°	179.8°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	0.2°	0.1°
C9	C8	C13	C12	0.8°	0.6°
C9	C8	N	HN	64.9°	143.7°
C9	C8	C13	H13	179.2°	179.7°
C13	C8	C9	C10	0.7°	0.4°
C8	C13	C12	C11	0.4°	0.6°
C8	C13	C12	H13	180.0°	179.7°
C13	C8	N	HN	114.2°	35.9°
C13	C8	C9	H9	179.3°	179.7°
C8	C13	C12	H12	179.6°	179.6°
C9	C10	C11	C12	0.2°	0.0°
C9	C10	C11	H11	179.8°	180.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.1°	0.3°
C11	C10	C9	H9	179.8°	180.0°
C10	C11	C12	H12	179.9°	179.9°
C11	C12	C13	H12	180.0°	179.8°
C11	C12	C13	H13	179.6°	179.7°
C13	C12	C11	H11	179.9°	179.7°
C15	C14	C16	H14	119.1°	120.0°
C14	C15	H15	H15A	120.0°	120.0°
C14	C15	H15	H15B	120.0°	120.0°
C14	C15	H15A	H15B	120.0°	120.0°
C15	C14	C16	H16	58.4°	180.0°
C15	C14	C16	H16A	61.6°	60.0°
C15	C14	C16	H16B	178.4°	60.0°
C16	C14	C15	H15	58.0°	60.0°
C16	C14	C15	H15A	178.0°	60.0°
C16	C14	C15	H15B	62.0°	180.0°
C14	C16	H16	H16A	120.0°	120.0°
C14	C16	H16	H16B	120.0°	120.0°
C14	C16	H16A	H16B	120.0°	120.0°
H3	C3	C4	H4	0.3°	0.1°
H4	C4	C5	H5	0.1°	0.0°
H5	C5	C6	H6	0.1°	0.1°
H11	C11	C12	H12	0.1°	0.1°
H12	C12	C13	H13	0.4°	0.0°
H14	C14	C15	H15	60.6°	179.9°
H14	C14	C15	H15A	59.4°	60.0°
H14	C14	C15	H15B	179.4°	60.0°
H14	C14	C16	H16	60.6°	60.0°
H14	C14	C16	H16A	179.3°	60.0°
H14	C14	C16	H16B	59.3°	179.9°
H15	C15	H15A	H15B	120.0°	120.0°
H16	C16	H16A	H16B	120.0°	120.0°

Definition date:	2010-02-19
Last modified:	2020-06-17
Release status:	REL
Processing site:	PDBJ
Derived from:	3AE7