AH3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C11	sing	1.53Å	1.50Å
C11	O2	sing	1.43Å	1.43Å
O2	C3	sing	1.36Å	1.37Å
O1	C10	sing	1.43Å	1.42Å
O1	C2	sing	1.36Å	1.37Å
C3	C2	doub	1.39Å	1.41Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C2	C1	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.39Å	1.40Å	Aromatic
C1	C6	doub	1.39Å	1.40Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C5	C7	sing	1.51Å	1.51Å
C6	C9	sing	1.51Å	1.51Å
C7	N1	sing	1.47Å	1.47Å
C9	C8	sing	1.53Å	1.51Å
N1	C8	sing	1.47Å	1.46Å
N1	C13	sing	1.35Å	1.35Å
O3	C13	doub	1.21Å	1.22Å
C4	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.09Å	1.10Å
C11	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C13	H16	sing	1.08Å	1.08Å
C1	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C11	O2	107.1°	109.5°
C12	C11	H2	110.0°	109.5°
C12	C11	H3	110.1°	109.5°
C11	C12	H13	109.5°	109.5°
C11	C12	H14	109.5°	109.5°
C11	C12	H15	109.5°	109.4°
C11	O2	C3	118.2°	117.0°
O2	C11	H2	110.1°	109.4°
O2	C11	H3	110.1°	109.4°
O2	C3	C2	115.3°	120.2°
O2	C3	C4	125.4°	120.2°
C10	O1	C2	116.3°	117.1°
O1	C10	H10	109.5°	109.5°
O1	C10	H11	109.5°	109.5°
O1	C10	H12	109.5°	109.4°
O1	C2	C3	115.5°	120.2°
O1	C2	C1	124.9°	120.1°
C2	C3	C4	119.3°	119.6°
C3	C2	C1	119.6°	119.7°
C3	C4	C5	120.7°	120.5°
C3	C4	H1	119.6°	119.7°
C2	C1	C6	121.4°	120.6°
C2	C1	H17	119.2°	119.7°
C4	C5	C6	120.1°	119.9°
C4	C5	C7	118.1°	117.7°
C5	C4	H1	119.6°	119.7°
C1	C6	C5	118.7°	119.6°
C1	C6	C9	119.8°	117.6°
C6	C1	H17	119.3°	119.7°
C6	C5	C7	121.8°	122.3°
C5	C6	C9	121.5°	122.8°
C5	C7	N1	111.8°	109.7°
C5	C7	H4	108.9°	109.5°
C5	C7	H5	108.9°	109.4°
C6	C9	C8	111.5°	110.9°
C6	C9	H8	108.9°	109.2°
C6	C9	H9	108.9°	109.2°
C7	N1	C8	116.2°	117.3°
C7	N1	C13	120.7°	121.3°
N1	C7	H4	108.9°	109.4°
N1	C7	H5	108.9°	109.4°
C9	C8	N1	109.0°	107.9°
C9	C8	H6	109.6°	109.8°
C9	C8	H7	109.6°	109.8°
C8	C9	H8	109.0°	109.2°
C8	C9	H9	109.0°	109.2°
C8	N1	C13	123.1°	121.4°
N1	C8	H6	109.6°	109.8°
N1	C8	H7	109.6°	109.8°
N1	C13	O3	125.1°	120.0°
N1	C13	H16	117.5°	120.1°
O3	C13	H16	117.5°	120.0°
H2	C11	H3	109.4°	109.5°
H4	C7	H5	109.5°	109.4°
H6	C8	H7	109.5°	109.8°
H8	C9	H9	109.5°	109.1°
H10	C10	H11	109.5°	109.5°
H10	C10	H12	109.4°	109.5°
H11	C10	H12	109.5°	109.4°
H13	C12	H14	109.5°	109.4°
H13	C12	H15	109.5°	109.5°
H14	C12	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C11	O2	H2	119.6°	120.0°
C12	C11	O2	H3	119.7°	120.0°
C12	C11	O2	C3	177.1°	180.0°
C12	C11	H2	H3	121.1°	120.1°
C11	C12	H13	H14	120.0°	120.0°
C11	C12	H13	H15	120.0°	120.0°
C11	C12	H14	H15	120.0°	120.0°
C11	O2	C3	C2	168.0°	180.0°
C11	O2	C3	C4	12.8°	0.5°
O2	C11	H2	H3	121.1°	120.0°
O2	C11	C12	H13	180.0°	60.0°
O2	C11	C12	H14	60.0°	60.0°
O2	C11	C12	H15	60.0°	180.0°
O2	C3	C2	O1	0.6°	0.7°
O2	C3	C2	C4	179.2°	179.5°
O2	C3	C2	C1	179.0°	179.8°
O2	C3	C4	C5	179.1°	179.5°
O2	C3	C4	H1	1.0°	0.3°
C3	O2	C11	H2	63.2°	60.1°
C3	O2	C11	H3	57.5°	59.9°
C10	O1	C2	C3	156.1°	180.0°
C10	O1	C2	C1	23.4°	0.5°
O1	C10	H10	H11	120.0°	120.0°
O1	C10	H10	H12	120.0°	120.0°
O1	C10	H11	H12	120.0°	119.9°
O1	C2	C3	C1	179.6°	179.4°
O1	C2	C3	C4	179.8°	179.8°
O1	C2	C1	C6	179.9°	179.7°
C2	O1	C10	H10	180.0°	180.0°
C2	O1	C10	H11	60.0°	60.0°
C2	O1	C10	H12	60.0°	60.0°
O1	C2	C1	H17	0.1°	0.3°
C2	C3	C4	C5	0.0°	0.0°
C3	C2	C1	C6	0.6°	0.8°
C2	C3	C4	H1	179.9°	179.8°
C3	C2	C1	H17	179.4°	179.8°
C4	C3	C2	C1	0.2°	0.3°
C3	C4	C5	H1	180.0°	179.8°
C3	C4	C5	C6	0.2°	0.2°
C3	C4	C5	C7	179.6°	179.2°
C2	C1	C6	H17	180.0°	179.4°
C2	C1	C6	C5	0.7°	1.0°
C2	C1	C6	C9	179.4°	178.7°
C4	C5	C6	C1	0.5°	0.7°
C4	C5	C6	C7	179.4°	179.4°
C4	C5	C6	C9	179.6°	179.1°
C4	C5	C7	N1	171.9°	169.0°
C4	C5	C7	H4	51.6°	71.0°
C4	C5	C7	H5	67.7°	48.9°
C1	C6	C5	C9	179.9°	179.7°
C1	C6	C5	C7	179.9°	178.7°
C1	C6	C9	C8	159.1°	160.0°
C1	C6	C9	H8	38.8°	79.6°
C1	C6	C9	H9	80.6°	39.6°
C6	C5	C7	N1	8.7°	11.6°
C5	C6	C9	C8	21.0°	20.3°
C6	C5	C4	H1	179.8°	179.6°
C6	C5	C7	H4	129.0°	108.4°
C6	C5	C7	H5	111.7°	131.7°
C5	C6	C9	H8	141.3°	100.1°
C5	C6	C9	H9	99.3°	140.6°
C5	C6	C1	H17	179.3°	179.6°
C7	C5	C6	C9	0.2°	1.6°
C5	C7	N1	H4	120.3°	120.1°
C5	C7	N1	H5	120.4°	120.1°
C5	C7	N1	C8	40.8°	44.4°
C5	C7	N1	C13	138.2°	135.5°
C7	C5	C4	H1	0.3°	1.0°
C5	C7	H4	H5	118.9°	119.9°
C6	C9	C8	H8	120.3°	120.4°
C6	C9	C8	H9	120.3°	120.4°
C6	C9	C8	N1	49.3°	47.5°
C6	C9	C8	H6	70.6°	167.2°
C6	C9	C8	H7	169.2°	72.1°
C6	C9	H8	H9	119.0°	119.3°
C9	C6	C1	H17	0.6°	0.6°
C7	N1	C8	C9	62.5°	64.2°
C7	N1	C8	C13	179.0°	180.0°
C7	N1	C13	O3	3.7°	179.9°
N1	C7	H4	H5	119.0°	119.8°
C7	N1	C8	H6	57.4°	176.2°
C7	N1	C8	H7	177.6°	55.4°
C7	N1	C13	H16	176.3°	0.0°
C9	C8	N1	H6	119.9°	119.6°
C9	C8	N1	H7	119.9°	119.6°
C9	C8	N1	C13	116.5°	115.8°
C9	C8	H6	H7	120.2°	120.8°
C8	C9	H8	H9	119.1°	119.3°
C8	N1	C13	O3	177.3°	0.0°
C8	N1	C7	H4	161.1°	75.7°
C8	N1	C7	H5	79.6°	164.5°
N1	C8	H6	H7	120.2°	120.8°
N1	C8	C9	H8	169.6°	72.9°
N1	C8	C9	H9	71.0°	167.9°
C8	N1	C13	H16	2.7°	180.0°
N1	C13	O3	H16	180.0°	180.0°
C13	N1	C7	H4	17.9°	104.4°
C13	N1	C7	H5	101.4°	15.5°
C13	N1	C8	H6	123.6°	3.8°
C13	N1	C8	H7	3.4°	124.6°
H2	C11	C12	H13	60.3°	59.9°
H2	C11	C12	H14	59.7°	179.9°
H2	C11	C12	H15	179.6°	60.1°
H3	C11	C12	H13	60.4°	180.0°
H3	C11	C12	H14	179.6°	60.0°
H3	C11	C12	H15	59.7°	60.0°
H6	C8	C9	H8	49.7°	46.8°
H6	C8	C9	H9	169.1°	72.5°
H7	C8	C9	H8	70.5°	167.5°
H7	C8	C9	H9	48.9°	48.3°
H10	C10	H11	H12	120.0°	120.0°
H13	C12	H14	H15	120.0°	120.0°

Release date:	2019-10-23
Definition date:	2018-11-01
Last modified:	2019-10-18
Release status:	REL
Processing site:	PDBJ
Derived from:	6IM6