UMJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C11	sing	1.53Å	1.53Å
C13	C11	sing	1.53Å	1.53Å
O	C10	doub	1.22Å	1.25Å
C8	C9	doub	1.39Å	1.37Å	Aromatic
C8	C7	sing	1.40Å	1.40Å	Aromatic
C10	O1	sing	1.35Å	1.25Å
C10	C9	sing	1.47Å	1.49Å
C11	C7	sing	1.51Å	1.52Å
C11	C14	sing	1.53Å	1.53Å
C9	N	sing	1.37Å	1.36Å	Aromatic
C7	N1	doub	1.31Å	1.33Å	Aromatic
N	N1	sing	1.28Å	1.37Å	Aromatic
N	C6	sing	1.47Å	1.46Å
C6	C	sing	1.51Å	1.51Å
C	C5	doub	1.38Å	1.39Å	Aromatic
C	C1	sing	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.39Å	Aromatic
C1	C2	doub	1.38Å	1.38Å	Aromatic
C4	C3	doub	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C12	H4	sing	1.09Å	1.10Å
C12	H5	sing	1.09Å	1.10Å
C12	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
O1	H10	sing	0.97Å	0.95Å
C8	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C6	H15	sing	1.09Å	1.10Å
C6	H16	sing	1.09Å	1.10Å
C4	H17	sing	1.08Å	1.08Å
C1	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C11	C13	108.5°	109.5°
C12	C11	C7	109.5°	109.4°
C12	C11	C14	109.0°	109.5°
C11	C12	H4	109.5°	109.5°
C11	C12	H5	109.5°	109.5°
C11	C12	H6	109.5°	109.5°
C13	C11	C7	110.1°	109.5°
C13	C11	C14	109.3°	109.5°
C11	C13	H7	109.5°	109.5°
C11	C13	H8	109.5°	109.5°
C11	C13	H9	109.4°	109.5°
O	C10	O1	125.8°	120.0°
O	C10	C9	117.0°	120.0°
C9	C8	C7	105.4°	105.3°
C8	C9	C10	128.8°	126.9°
C8	C9	N	106.6°	106.2°
C9	C8	H11	127.3°	127.4°
C8	C7	C11	127.6°	126.0°
C8	C7	N1	111.6°	107.9°
C7	C8	H11	127.3°	127.3°
O1	C10	C9	117.2°	120.0°
C10	O1	H10	109.5°	117.0°
C10	C9	N	124.5°	126.9°
C7	C11	C14	110.4°	109.5°
C11	C7	N1	120.8°	126.1°
C11	C14	H12	109.5°	109.5°
C11	C14	H13	109.5°	109.5°
C11	C14	H14	109.5°	109.5°
C9	N	N1	111.7°	109.6°
C9	N	C6	129.7°	125.2°
C7	N1	N	104.7°	111.0°
N1	N	C6	118.4°	125.3°
N	C6	C	111.7°	109.5°
N	C6	H15	108.9°	109.4°
N	C6	H16	108.9°	109.5°
C6	C	C5	120.7°	120.0°
C6	C	C1	120.5°	120.0°
C	C6	H15	108.9°	109.5°
C	C6	H16	108.9°	109.4°
C5	C	C1	118.6°	120.0°
C	C5	C4	120.6°	120.0°
C	C5	H3	119.7°	120.0°
C	C1	C2	120.8°	120.0°
C	C1	H18	119.6°	120.0°
C5	C4	C3	120.1°	120.0°
C4	C5	H3	119.7°	120.0°
C5	C4	H17	120.0°	120.0°
C1	C2	C3	120.1°	120.0°
C1	C2	H1	120.0°	120.0°
C2	C1	H18	119.6°	120.0°
C4	C3	C2	119.7°	120.0°
C4	C3	H2	120.2°	120.0°
C3	C4	H17	119.9°	120.0°
C3	C2	H1	119.9°	120.1°
C2	C3	H2	120.2°	120.0°
H4	C12	H5	109.5°	109.5°
H4	C12	H6	109.4°	109.5°
H5	C12	H6	109.5°	109.5°
H7	C13	H8	109.4°	109.5°
H7	C13	H9	109.5°	109.4°
H8	C13	H9	109.5°	109.4°
H12	C14	H13	109.5°	109.4°
H12	C14	H14	109.4°	109.4°
H13	C14	H14	109.5°	109.5°
H15	C6	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C11	C13	C7	119.8°	120.0°
C12	C11	C13	C14	118.8°	120.0°
C12	C11	C7	C8	86.3°	164.7°
C12	C11	C7	C14	120.0°	120.0°
C12	C11	C7	N1	91.6°	15.0°
C11	C12	H4	H5	120.0°	120.0°
C11	C12	H4	H6	120.0°	120.0°
C11	C12	H5	H6	120.0°	120.0°
C12	C11	C13	H7	180.0°	179.9°
C12	C11	C13	H8	60.0°	60.0°
C12	C11	C13	H9	60.0°	60.0°
C12	C11	C14	H12	180.0°	60.0°
C12	C11	C14	H13	60.0°	59.9°
C12	C11	C14	H14	60.0°	180.0°
C13	C11	C7	C8	32.9°	44.7°
C13	C11	C7	C14	120.8°	120.0°
C13	C11	C7	N1	149.2°	135.0°
C13	C11	C12	H4	180.0°	60.0°
C13	C11	C12	H5	60.0°	60.0°
C13	C11	C12	H6	60.0°	180.0°
C11	C13	H7	H8	120.0°	120.0°
C11	C13	H7	H9	120.0°	120.0°
C11	C13	H8	H9	120.0°	120.0°
C13	C11	C14	H12	61.5°	180.0°
C13	C11	C14	H13	178.4°	60.1°
C13	C11	C14	H14	58.4°	60.0°
O	C10	C9	C8	32.7°	0.7°
O	C10	O1	C9	179.9°	179.9°
O	C10	C9	N	147.7°	180.0°
O	C10	O1	H10	0.0°	0.0°
C9	C8	C7	H11	180.0°	180.0°
C8	C9	C10	O1	147.3°	179.5°
C8	C9	C10	N	179.5°	179.3°
C9	C8	C7	C11	177.6°	179.7°
C9	C8	C7	N1	0.5°	0.0°
C8	C9	N	N1	0.8°	0.5°
C8	C9	N	C6	173.5°	180.0°
C7	C8	C9	C10	178.8°	179.7°
C8	C7	C11	N1	177.9°	179.7°
C8	C7	C11	C14	153.6°	75.3°
C7	C8	C9	N	0.8°	0.3°
C8	C7	N1	N	0.0°	0.3°
O1	C10	C9	N	32.2°	0.1°
C10	C9	N	N1	178.8°	179.9°
C10	C9	N	C6	6.9°	0.5°
C9	C10	O1	H10	179.9°	179.9°
C10	C9	C8	H11	1.2°	0.3°
C11	C7	N1	N	178.2°	180.0°
C7	C11	C12	H4	59.8°	60.0°
C7	C11	C12	H5	60.2°	180.0°
C7	C11	C12	H6	179.8°	60.0°
C7	C11	C13	H7	60.2°	60.0°
C7	C11	C13	H8	179.8°	180.0°
C7	C11	C13	H9	59.8°	60.0°
C11	C7	C8	H11	2.4°	0.3°
C7	C11	C14	H12	59.7°	60.0°
C7	C11	C14	H13	60.3°	179.9°
C7	C11	C14	H14	179.7°	60.0°
C14	C11	C7	N1	28.4°	105.0°
C14	C11	C12	H4	61.1°	180.0°
C14	C11	C12	H5	179.0°	60.0°
C14	C11	C12	H6	58.9°	60.0°
C14	C11	C13	H7	61.2°	60.0°
C14	C11	C13	H8	58.8°	60.0°
C14	C11	C13	H9	178.8°	180.0°
C11	C14	H12	H13	120.0°	120.0°
C11	C14	H12	H14	120.0°	120.0°
C11	C14	H13	H14	120.0°	120.0°
C9	N	N1	C7	0.5°	0.5°
C9	N	N1	C6	175.0°	179.6°
C9	N	C6	C	73.9°	90.0°
N	C9	C8	H11	179.2°	179.7°
C9	N	C6	H15	46.4°	150.1°
C9	N	C6	H16	165.8°	30.0°
C7	N1	N	C6	174.5°	179.9°
N1	C7	C8	H11	179.5°	180.0°
N1	N	C6	C	100.0°	89.6°
N1	N	C6	H15	139.6°	30.4°
N1	N	C6	H16	20.3°	150.5°
N	C6	C	H15	120.4°	119.9°
N	C6	C	H16	120.3°	120.0°
N	C6	C	C5	105.3°	90.0°
N	C6	C	C1	70.1°	90.9°
N	C6	H15	H16	119.0°	120.0°
C6	C	C5	C1	175.5°	179.1°
C6	C	C5	C4	174.3°	180.0°
C6	C	C1	C2	174.0°	179.7°
C6	C	C5	H3	5.7°	0.6°
C	C6	H15	H16	118.9°	120.0°
C6	C	C1	H18	6.1°	0.9°
C	C5	C4	H3	180.0°	179.4°
C5	C	C1	C2	1.6°	0.6°
C	C5	C4	C3	0.1°	0.6°
C5	C	C6	H15	15.0°	29.9°
C5	C	C6	H16	134.4°	150.0°
C	C5	C4	H17	179.9°	179.5°
C5	C	C1	H18	178.4°	180.0°
C1	C	C5	C4	1.2°	0.9°
C	C1	C2	H18	180.0°	179.4°
C	C1	C2	C3	0.7°	0.0°
C	C1	C2	H1	179.3°	179.7°
C1	C	C5	H3	178.8°	179.7°
C1	C	C6	H15	169.5°	149.2°
C1	C	C6	H16	50.2°	29.1°
C5	C4	C3	H17	180.0°	179.9°
C5	C4	C3	C2	0.8°	0.0°
C5	C4	C3	H2	179.2°	179.9°
C1	C2	C3	C4	0.5°	0.3°
C1	C2	C3	H1	180.0°	179.7°
C1	C2	C3	H2	179.5°	179.8°
C4	C3	C2	H2	180.0°	179.9°
C4	C3	C2	H1	179.6°	180.0°
C3	C4	C5	H3	179.9°	179.9°
C2	C3	C4	H17	179.2°	179.9°
C3	C2	C1	H18	179.2°	179.4°
H1	C2	C3	H2	0.4°	0.1°
H1	C2	C1	H18	0.8°	0.3°
H2	C3	C4	H17	0.8°	0.0°
H3	C5	C4	H17	0.1°	0.1°
H4	C12	H5	H6	120.0°	120.0°
H7	C13	H8	H9	120.0°	120.0°
H12	C14	H13	H14	120.0°	120.0°

Release date:	2020-08-12
Definition date:	2020-05-22
Last modified:	2020-08-07
Release status:	REL
Processing site:	RCSB
Derived from:	6X3L