JM3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	N1	doub	1.31Å	1.30Å	Aromatic
C12	C11	sing	1.39Å	1.42Å	Aromatic
N1	C13	sing	1.34Å	1.38Å	Aromatic
C11	C10	doub	1.37Å	1.35Å	Aromatic
O	C	sing	1.36Å	1.35Å
C13	C	doub	1.41Å	1.43Å	Aromatic
C13	C9	sing	1.42Å	1.41Å	Aromatic
C10	C9	sing	1.41Å	1.43Å	Aromatic
C	C1	sing	1.37Å	1.39Å	Aromatic
C9	C3	doub	1.40Å	1.41Å	Aromatic
C1	C2	doub	1.39Å	1.41Å	Aromatic
C3	C2	sing	1.36Å	1.38Å	Aromatic
C3	C4	sing	1.51Å	1.50Å
C4	N	sing	1.47Å	1.52Å
N	C5	sing	1.47Å	1.49Å
N	C8	sing	1.47Å	1.50Å
C5	C6	sing	1.53Å	1.54Å
C6	O1	sing	1.43Å	1.41Å
C8	C7	sing	1.53Å	1.54Å
C7	O1	sing	1.43Å	1.41Å
C4	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.08Å	1.08Å
O	H	sing	0.97Å	0.95Å
C12	H15	sing	1.08Å	1.08Å
C11	H14	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C12	C11	124.1°	121.8°
C12	N1	C13	117.0°	121.3°
N1	C12	H15	117.9°	119.1°
C12	C11	C10	119.4°	119.9°
C11	C12	H15	118.0°	119.1°
C12	C11	H14	120.3°	120.0°
N1	C13	C	117.1°	121.0°
N1	C13	C9	123.2°	119.9°
C11	C10	C9	119.4°	118.2°
C11	C10	H13	120.3°	120.9°
C10	C11	H14	120.3°	120.1°
O	C	C13	122.6°	120.2°
O	C	C1	117.1°	120.2°
C	O	H	109.5°	114.0°
C	C13	C9	119.7°	119.1°
C13	C	C1	120.3°	119.6°
C13	C9	C10	116.8°	119.0°
C13	C9	C3	119.3°	119.6°
C10	C9	C3	123.9°	121.4°
C9	C10	H13	120.3°	120.9°
C	C1	C2	119.1°	121.0°
C	C1	H1	120.5°	119.5°
C9	C3	C2	120.2°	119.7°
C9	C3	C4	119.0°	120.1°
C1	C2	C3	121.3°	121.0°
C1	C2	H2	119.4°	119.5°
C2	C1	H1	120.4°	119.5°
C2	C3	C4	120.4°	120.2°
C3	C2	H2	119.3°	119.5°
C3	C4	N	110.1°	109.5°
C3	C4	H3	109.3°	109.5°
C3	C4	H4	109.3°	109.5°
C4	N	C5	110.4°	111.0°
C4	N	C8	112.6°	111.0°
N	C4	H3	109.3°	109.4°
N	C4	H4	109.3°	109.4°
C5	N	C8	109.5°	110.7°
N	C5	C6	108.8°	109.2°
N	C5	H5	109.7°	109.5°
N	C5	H6	109.6°	109.6°
N	C8	C7	108.4°	109.3°
N	C8	H11	109.7°	109.5°
N	C8	H12	109.7°	109.5°
C5	C6	O1	110.4°	109.3°
C6	C5	H5	109.6°	109.4°
C6	C5	H6	109.6°	109.5°
C5	C6	H8	109.2°	109.5°
C5	C6	H7	109.2°	109.4°
C6	O1	C7	114.1°	113.7°
O1	C6	H8	109.2°	109.5°
O1	C6	H7	109.2°	109.5°
C8	C7	O1	111.1°	109.3°
C8	C7	H9	109.1°	109.5°
C8	C7	H10	109.1°	109.5°
C7	C8	H11	109.7°	109.5°
C7	C8	H12	109.7°	109.5°
O1	C7	H9	109.1°	109.5°
O1	C7	H10	109.1°	109.5°
H3	C4	H4	109.5°	109.5°
H5	C5	H6	109.5°	109.6°
H8	C6	H7	109.5°	109.5°
H9	C7	H10	109.5°	109.5°
H11	C8	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C12	C11	H15	180.0°	179.9°
N1	C12	C11	C10	1.3°	0.1°
C12	N1	C13	C	178.7°	179.9°
C12	N1	C13	C9	0.9°	0.1°
N1	C12	C11	H14	178.7°	180.0°
C11	C12	N1	C13	0.9°	0.1°
C12	C11	C10	H14	180.0°	179.9°
C12	C11	C10	C9	0.0°	0.1°
C12	C11	C10	H13	180.0°	180.0°
N1	C13	C	O	2.4°	0.1°
N1	C13	C	C9	179.7°	180.0°
N1	C13	C9	C10	2.1°	0.0°
N1	C13	C	C1	178.9°	180.0°
N1	C13	C9	C3	178.1°	180.0°
C13	N1	C12	H15	179.1°	180.0°
C11	C10	C9	C13	1.6°	0.1°
C11	C10	C9	H13	180.0°	180.0°
C11	C10	C9	C3	178.6°	180.0°
C10	C11	C12	H15	178.6°	180.0°
O	C	C13	C1	178.7°	179.9°
O	C	C13	C9	178.0°	179.9°
O	C	C1	C2	176.9°	179.9°
O	C	C1	H1	3.1°	0.0°
C	C13	C9	C10	177.5°	179.9°
C	C13	C9	C3	2.3°	0.0°
C13	C	C1	C2	1.9°	0.0°
C13	C	O	H	180.0°	89.9°
C13	C	C1	H1	178.1°	180.0°
C13	C9	C10	C3	179.8°	179.9°
C9	C13	C	C1	0.7°	0.0°
C13	C9	C3	C2	4.2°	0.1°
C13	C9	C3	C4	168.8°	180.0°
C13	C9	C10	H13	178.4°	180.0°
C10	C9	C3	C2	175.6°	180.0°
C10	C9	C3	C4	11.4°	0.1°
C9	C10	C11	H14	180.0°	180.0°
C	C1	C2	H1	180.0°	180.0°
C	C1	C2	C3	0.0°	0.0°
C1	C	O	H	1.2°	90.0°
C	C1	C2	H2	180.0°	180.0°
C9	C3	C2	C1	3.1°	0.1°
C9	C3	C2	C4	172.9°	179.9°
C9	C3	C4	N	56.6°	74.5°
C9	C3	C4	H3	63.5°	45.5°
C9	C3	C4	H4	176.6°	165.5°
C3	C9	C10	H13	1.4°	0.1°
C9	C3	C2	H2	176.9°	180.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	169.8°	180.0°
C2	C3	C4	N	116.4°	105.4°
C2	C3	C4	H3	123.5°	134.6°
C2	C3	C4	H4	3.6°	14.6°
C3	C2	C1	H1	180.0°	180.0°
C3	C4	N	H3	120.1°	120.0°
C3	C4	N	H4	120.1°	120.0°
C3	C4	N	C5	160.6°	164.2°
C3	C4	N	C8	76.8°	72.1°
C3	C4	H3	H4	119.8°	120.0°
C4	C3	C2	H2	10.2°	0.0°
C4	N	C5	C8	124.4°	123.8°
C4	N	C5	C6	176.9°	177.6°
C4	N	C8	C7	179.2°	177.6°
N	C4	H3	H4	119.7°	119.9°
C4	N	C5	H5	57.0°	62.5°
C4	N	C5	H6	63.2°	57.7°
C4	N	C8	H11	61.0°	57.6°
C4	N	C8	H12	59.4°	62.4°
N	C5	C6	H5	119.9°	119.9°
N	C5	C6	H6	119.9°	120.0°
N	C5	C6	O1	57.6°	56.8°
C5	N	C8	C7	57.7°	58.6°
C5	N	C4	H3	40.5°	44.2°
C5	N	C4	H4	79.3°	75.7°
N	C5	H5	H6	120.3°	120.2°
N	C5	C6	H8	62.5°	63.1°
N	C5	C6	H7	177.7°	176.8°
C5	N	C8	H11	62.2°	178.6°
C5	N	C8	H12	177.5°	61.4°
C8	N	C5	C6	58.7°	58.6°
N	C8	C7	H11	119.8°	119.9°
N	C8	C7	H12	119.8°	120.0°
N	C8	C7	O1	56.1°	56.9°
C8	N	C4	H3	163.2°	167.9°
C8	N	C4	H4	43.3°	47.9°
C8	N	C5	H5	178.6°	61.3°
C8	N	C5	H6	61.2°	178.5°
N	C8	C7	H9	176.4°	176.8°
N	C8	C7	H10	64.1°	63.1°
N	C8	H11	H12	120.5°	120.1°
C5	C6	O1	H8	120.1°	120.0°
C5	C6	O1	H7	120.1°	119.9°
C5	C6	O1	C7	58.2°	58.7°
C6	C5	H5	H6	120.3°	120.1°
C5	C6	H8	H7	119.6°	120.0°
C6	O1	C7	C8	57.8°	58.7°
O1	C6	C5	H5	177.5°	63.0°
O1	C6	C5	H6	62.3°	176.8°
O1	C6	H8	H7	119.6°	120.1°
C6	O1	C7	H9	178.1°	178.6°
C6	O1	C7	H10	62.4°	61.3°
C8	C7	O1	H9	120.3°	119.9°
C8	C7	O1	H10	120.2°	120.0°
C8	C7	H9	H10	119.3°	120.1°
C7	C8	H11	H12	120.5°	120.1°
C7	O1	C6	H8	61.9°	61.3°
C7	O1	C6	H7	178.4°	178.6°
O1	C7	H9	H10	119.3°	120.1°
O1	C7	C8	H11	63.7°	176.8°
O1	C7	C8	H12	176.0°	63.1°
H5	C5	C6	H8	57.4°	177.0°
H5	C5	C6	H7	62.3°	56.9°
H6	C5	C6	H8	177.6°	56.9°
H6	C5	C6	H7	57.8°	63.2°
H9	C7	C8	H11	56.6°	63.3°
H9	C7	C8	H12	63.8°	56.8°
H10	C7	C8	H11	176.1°	56.8°
H10	C7	C8	H12	55.7°	176.9°
H13	C10	C11	H14	0.0°	0.1°
H15	C12	C11	H14	1.4°	0.1°
H2	C2	C1	H1	0.0°	0.0°

Release date:	2022-11-30
Definition date:	2022-05-05
Last modified:	2022-11-25
Release status:	REL
Processing site:	PDBE
Derived from:	7ZLL