QMJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C12	doub	1.22Å	1.22Å
C16	C15	sing	1.55Å	1.53Å
C16	N2	sing	1.49Å	1.47Å
C15	C14	sing	1.55Å	1.52Å
C12	N2	sing	1.34Å	1.35Å
C12	C11	sing	1.47Å	1.50Å
N2	C13	sing	1.47Å	1.46Å
C14	C13	sing	1.54Å	1.53Å
C10	C11	doub	1.40Å	1.39Å	Aromatic
C10	C9	sing	1.38Å	1.39Å	Aromatic
C11	C6	sing	1.39Å	1.40Å	Aromatic
C13	C4	sing	1.50Å	1.50Å
C17	O3	sing	1.43Å	1.42Å
O3	C9	sing	1.36Å	1.37Å
C9	C8	doub	1.39Å	1.39Å	Aromatic
O1	C2	doub	1.22Å	1.21Å
C	C1	sing	1.53Å	1.48Å
C4	N	sing	1.36Å	1.39Å	Aromatic
C4	C3	doub	1.36Å	1.38Å	Aromatic
C6	N	sing	1.40Å	1.43Å
C6	C7	doub	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.47Å	1.48Å
C2	O	sing	1.35Å	1.33Å
N	C5	sing	1.36Å	1.37Å	Aromatic
C3	N1	sing	1.36Å	1.39Å	Aromatic
C8	C7	sing	1.38Å	1.38Å	Aromatic
C5	N1	doub	1.30Å	1.31Å	Aromatic
O	C1	sing	1.45Å	1.46Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C10	H9	sing	1.08Å	1.08Å
C13	H	sing	1.09Å	1.10Å
C14	H11	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C15	H12	sing	1.09Å	1.10Å
C15	H13	sing	1.09Å	1.10Å
C16	H14	sing	1.09Å	1.10Å
C16	H15	sing	1.09Å	1.10Å
C17	H16	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C17	H18	sing	1.09Å	1.10Å
C5	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C12	N2	121.8°	117.6°
O2	C12	C11	119.9°	117.6°
C15	C16	N2	103.7°	105.4°
C16	C15	C14	105.5°	101.6°
C16	C15	H12	110.5°	111.0°
C16	C15	H13	110.5°	111.1°
C15	C16	H14	110.9°	110.2°
C15	C16	H15	110.9°	110.3°
C16	N2	C12	122.6°	126.4°
C16	N2	C13	112.0°	107.8°
N2	C16	H14	110.9°	110.6°
N2	C16	H15	110.9°	109.9°
C15	C14	C13	103.1°	102.5°
C15	C14	H11	111.0°	110.8°
C15	C14	H10	111.1°	111.0°
C14	C15	H12	110.4°	111.0°
C14	C15	H13	110.5°	111.0°
N2	C12	C11	118.3°	124.8°
C12	N2	C13	125.4°	125.8°
C12	C11	C10	115.0°	117.4°
C12	C11	C6	125.7°	123.5°
N2	C13	C14	102.3°	107.9°
N2	C13	C4	117.4°	107.7°
N2	C13	H	107.4°	110.4°
C14	C13	C4	115.3°	110.1°
C14	C13	H	106.6°	110.4°
C13	C14	H11	111.1°	110.8°
C13	C14	H10	111.0°	110.7°
C11	C10	C9	119.8°	120.5°
C10	C11	C6	119.3°	119.1°
C11	C10	H9	120.1°	119.7°
C10	C9	O3	119.6°	120.0°
C10	C9	C8	120.8°	120.0°
C9	C10	H9	120.1°	119.7°
C11	C6	N	121.8°	123.0°
C11	C6	C7	120.2°	119.7°
C13	C4	N	126.4°	125.0°
C13	C4	C3	128.9°	127.6°
C4	C13	H	107.1°	110.4°
C17	O3	C9	117.5°	117.0°
O3	C17	H16	109.5°	109.4°
O3	C17	H17	109.5°	109.4°
O3	C17	H18	109.5°	109.5°
O3	C9	C8	119.6°	120.0°
C9	C8	C7	119.9°	120.0°
C9	C8	H8	120.0°	120.0°
O1	C2	C3	123.9°	120.0°
O1	C2	O	123.8°	120.0°
C	C1	O	108.7°	109.5°
C1	C	H2	109.5°	109.5°
C1	C	H1	109.5°	109.5°
C1	C	H3	109.5°	109.5°
C	C1	H4	109.7°	109.5°
C	C1	H5	109.7°	109.4°
N	C4	C3	104.7°	107.4°
C4	N	C6	124.6°	126.9°
C4	N	C5	107.0°	107.2°
C4	C3	C2	130.1°	126.3°
C4	C3	N1	110.8°	107.3°
N	C6	C7	118.1°	117.3°
C6	N	C5	128.3°	125.9°
C6	C7	C8	120.0°	120.7°
C6	C7	H7	120.0°	119.7°
C3	C2	O	112.3°	120.0°
C2	C3	N1	119.1°	126.3°
C2	O	C1	116.3°	117.0°
N	C5	N1	112.5°	109.0°
N	C5	H6	123.8°	125.5°
C3	N1	C5	104.9°	109.0°
C8	C7	H7	120.0°	119.7°
C7	C8	H8	120.1°	120.0°
N1	C5	H6	123.7°	125.5°
O	C1	H4	109.7°	109.5°
O	C1	H5	109.6°	109.5°
H2	C	H1	109.5°	109.4°
H2	C	H3	109.4°	109.4°
H1	C	H3	109.5°	109.5°
H4	C1	H5	109.5°	109.5°
H11	C14	H10	109.4°	110.7°
H12	C15	H13	109.4°	110.8°
H14	C16	H15	109.5°	110.3°
H16	C17	H17	109.5°	109.5°
H16	C17	H18	109.5°	109.4°
H17	C17	H18	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C12	N2	C16	34.9°	0.4°
O2	C12	N2	C11	179.5°	180.0°
O2	C12	N2	C13	143.4°	178.6°
O2	C12	C11	C10	55.5°	39.2°
O2	C12	C11	C6	123.3°	140.0°
C15	C16	N2	H14	119.1°	119.1°
C15	C16	N2	H15	119.1°	118.8°
C16	C15	C14	H12	119.4°	118.1°
C16	C15	C14	H13	119.4°	118.2°
C15	C16	N2	C12	174.0°	160.1°
C15	C16	N2	C13	4.5°	21.4°
C16	C15	C14	C13	33.8°	36.5°
C16	C15	C14	H11	152.8°	81.8°
C16	C15	C14	H10	85.1°	154.8°
C16	C15	H12	H13	121.8°	123.9°
C15	C16	H14	H15	122.7°	122.0°
N2	C16	C15	C14	18.6°	36.2°
C16	N2	C12	C13	178.3°	178.2°
C16	N2	C12	C11	144.6°	179.6°
C16	N2	C13	C14	25.3°	2.3°
C16	N2	C13	C4	152.7°	121.1°
C16	N2	C13	H	86.8°	118.3°
N2	C16	C15	H12	100.7°	154.2°
N2	C16	C15	H13	138.0°	82.0°
N2	C16	H14	H15	122.7°	121.8°
C15	C14	C13	N2	35.5°	24.8°
C15	C14	C13	H11	119.0°	118.3°
C15	C14	C13	H10	119.0°	118.5°
C15	C14	C13	C4	164.1°	142.1°
C15	C14	C13	H	77.2°	95.9°
C15	C14	H11	H10	123.0°	123.6°
C14	C15	H12	H13	121.8°	123.8°
C14	C15	C16	H14	100.4°	83.2°
C14	C15	C16	H15	137.7°	154.7°
C12	N2	C13	C14	153.1°	176.1°
N2	C12	C11	C10	124.0°	140.8°
N2	C12	C11	C6	57.2°	40.0°
C12	N2	C13	C4	25.8°	57.4°
C12	N2	C13	H	94.8°	63.2°
C12	N2	C16	H14	55.0°	80.8°
C12	N2	C16	H15	66.9°	41.3°
C11	C12	N2	C13	37.1°	1.4°
C12	C11	C10	C6	178.9°	179.2°
C12	C11	C10	C9	178.6°	178.7°
C12	C11	C6	N	2.8°	1.9°
C12	C11	C6	C7	178.4°	178.5°
C12	C11	C10	H9	1.4°	1.3°
N2	C13	C14	C4	128.7°	117.2°
N2	C13	C14	H	112.6°	120.7°
N2	C13	C4	H	120.7°	120.6°
N2	C13	C4	N	48.8°	57.5°
N2	C13	C4	C3	131.8°	122.4°
N2	C13	C14	H11	154.4°	93.4°
N2	C13	C14	H10	83.5°	143.3°
C13	N2	C16	H14	123.5°	97.7°
C13	N2	C16	H15	114.6°	140.2°
C14	C13	C4	H	118.5°	122.1°
C14	C13	C4	N	169.6°	174.9°
C14	C13	C4	C3	11.0°	5.1°
C13	C14	H11	H10	123.0°	123.3°
C13	C14	C15	H12	85.5°	154.6°
C13	C14	C15	H13	153.2°	81.7°
C11	C10	C9	H9	180.0°	180.0°
C11	C10	C9	O3	180.0°	180.0°
C11	C10	C9	C8	0.0°	0.0°
C10	C11	C6	N	178.5°	178.9°
C10	C11	C6	C7	0.4°	0.7°
C9	C10	C11	C6	0.2°	0.5°
C10	C9	O3	C17	106.2°	180.0°
C10	C9	O3	C8	180.0°	180.0°
C10	C9	C8	C7	0.1°	0.3°
C10	C9	C8	H8	179.9°	179.8°
C11	C6	N	C4	36.1°	37.2°
C11	C6	N	C7	178.9°	179.6°
C11	C6	N	C5	145.3°	143.6°
C11	C6	C7	C8	0.3°	0.4°
C6	C11	C10	H9	179.8°	179.5°
C11	C6	C7	H7	179.7°	179.5°
C13	C4	N	C3	179.5°	179.9°
C13	C4	N	C6	0.9°	1.9°
C13	C4	C3	C2	0.4°	0.9°
C13	C4	N	C5	179.8°	178.8°
C13	C4	C3	N1	179.8°	179.1°
C4	C13	C14	H11	76.9°	23.8°
C4	C13	C14	H10	45.2°	99.5°
C17	O3	C9	C8	73.8°	0.0°
O3	C17	H16	H17	120.0°	119.9°
O3	C17	H16	H18	120.0°	120.0°
O3	C17	H17	H18	120.0°	120.0°
O3	C9	C8	C7	179.9°	179.7°
O3	C9	C10	H9	0.0°	0.0°
C9	O3	C17	H16	180.0°	180.0°
C9	O3	C17	H17	60.0°	60.1°
C9	O3	C17	H18	60.0°	60.0°
O3	C9	C8	H8	0.1°	0.2°
C9	C8	C7	C6	0.1°	0.1°
C9	C8	C7	H8	180.0°	179.9°
C8	C9	C10	H9	180.0°	180.0°
C9	C8	C7	H7	179.9°	180.0°
O1	C2	C3	C4	111.7°	75.7°
O1	C2	C3	O	179.4°	179.9°
O1	C2	C3	N1	68.9°	104.2°
O1	C2	O	C1	3.0°	0.1°
C	C1	O	C2	75.3°	180.0°
C	C1	O	H4	119.9°	120.0°
C	C1	O	H5	119.9°	119.9°
C1	C	H2	H1	120.0°	120.0°
C1	C	H2	H3	120.0°	120.0°
C1	C	H1	H3	120.0°	120.1°
C	C1	H4	H5	120.4°	119.9°
C4	N	C6	C5	178.6°	179.1°
C4	N	C6	C7	142.8°	142.4°
N	C4	C3	C2	179.1°	179.1°
N	C4	C3	N1	0.3°	0.8°
C4	N	C5	N1	0.2°	1.0°
N	C4	C13	H	72.0°	63.1°
C4	N	C5	H6	179.8°	179.0°
C3	C4	N	C6	178.6°	178.1°
C4	C3	C2	N1	179.4°	179.9°
C4	C3	C2	O	68.9°	104.4°
C3	C4	N	C5	0.3°	1.1°
C4	C3	N1	C5	0.2°	0.2°
C3	C4	C13	H	107.4°	117.0°
N	C6	C7	C8	178.6°	179.2°
C6	N	C5	N1	178.6°	178.2°
C6	N	C5	H6	1.4°	1.7°
N	C6	C7	H7	1.4°	0.9°
C7	C6	N	C5	35.8°	36.8°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	H8	179.9°	180.0°
C2	C3	N1	C5	179.3°	179.7°
C3	C2	O	C1	176.4°	180.0°
O	C2	C3	N1	110.5°	75.7°
C2	O	C1	H4	164.8°	60.0°
C2	O	C1	H5	44.6°	60.1°
N	C5	N1	C3	0.0°	0.5°
N	C5	N1	H6	180.0°	180.0°
C3	N1	C5	H6	180.0°	179.5°
O	C1	C	H2	180.0°	60.0°
O	C1	C	H1	60.0°	59.9°
O	C1	C	H3	60.0°	180.0°
O	C1	H4	H5	120.4°	120.0°
H2	C	H1	H3	120.0°	119.9°
H2	C	C1	H4	60.1°	60.1°
H2	C	C1	H5	60.1°	180.0°
H1	C	C1	H4	59.9°	180.0°
H1	C	C1	H5	179.9°	60.0°
H3	C	C1	H4	179.9°	59.9°
H3	C	C1	H5	59.8°	60.0°
H	C13	C14	H11	41.8°	145.9°
H	C13	C14	H10	163.8°	22.6°
H11	C14	C15	H12	33.4°	36.4°
H11	C14	C15	H13	87.8°	160.1°
H10	C14	C15	H12	155.5°	87.1°
H10	C14	C15	H13	34.3°	36.6°
H12	C15	C16	H14	140.2°	34.9°
H12	C15	C16	H15	18.3°	87.2°
H13	C15	C16	H14	19.0°	158.7°
H13	C15	C16	H15	102.9°	36.6°
H16	C17	H17	H18	120.0°	120.0°
H7	C7	C8	H8	0.0°	0.1°

Release date:	2023-11-01
Definition date:	2022-11-09
Last modified:	2023-10-27
Release status:	REL
Processing site:	PDBE
Derived from:	8BHO