SOK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C6	doub	1.26Å	1.52Å
C5	C4	sing	1.49Å	1.53Å
C6	C7	sing	1.50Å	1.52Å
CL	C11	sing	1.74Å	1.74Å
C4	C3	sing	1.52Å	1.51Å
C7	C8	sing	1.51Å	1.51Å
C3	O	doub	1.21Å	1.23Å
C3	C2	sing	1.47Å	1.47Å
C8	C2	sing	1.45Å	1.44Å	Aromatic
C8	C9	doub	1.34Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.38Å	Aromatic
C11	C10	sing	1.40Å	1.40Å	Aromatic
C2	C	doub	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.48Å	1.48Å
C9	N	sing	1.38Å	1.38Å	Aromatic
C	N	sing	1.35Å	1.36Å	Aromatic
C	C1	sing	1.51Å	1.50Å
C10	C15	doub	1.39Å	1.40Å	Aromatic
C13	C14	doub	1.39Å	1.40Å	Aromatic
C15	C14	sing	1.39Å	1.39Å	Aromatic
C14	N1	sing	1.40Å	1.39Å
N	H1	sing	0.97Å	1.00Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.08Å	1.08Å
C6	H8	sing	1.08Å	1.08Å
C7	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
N1	H14	sing	0.97Å	1.00Å
N1	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C5	C4	115.9°	140.0°
C5	C6	C7	115.6°	128.0°
C6	C5	H7	122.1°	110.0°
C5	C6	H8	122.2°	116.0°
C5	C4	C3	113.1°	111.1°
C5	C4	H5	108.6°	109.1°
C5	C4	H6	108.6°	109.1°
C4	C5	H7	122.1°	110.0°
C6	C7	C8	113.6°	110.2°
C7	C6	H8	122.2°	116.0°
C6	C7	H9	108.4°	109.3°
C6	C7	H10	108.4°	109.4°
CL	C11	C12	117.5°	120.0°
CL	C11	C10	121.4°	120.0°
C4	C3	O	120.3°	121.7°
C4	C3	C2	118.0°	116.5°
C3	C4	H5	108.5°	109.1°
C3	C4	H6	108.6°	109.2°
C7	C8	C2	127.0°	122.1°
C7	C8	C9	126.4°	130.6°
C8	C7	H9	108.5°	109.3°
C8	C7	H10	108.4°	109.3°
O	C3	C2	121.7°	121.8°
C3	C2	C8	124.9°	125.4°
C3	C2	C	127.4°	128.4°
C2	C8	C9	106.6°	107.3°
C8	C2	C	107.7°	106.2°
C8	C9	C10	131.2°	126.0°
C8	C9	N	107.5°	108.0°
C12	C11	C10	121.1°	119.9°
C11	C12	C13	120.1°	120.2°
C11	C12	H11	120.0°	119.8°
C11	C10	C9	124.3°	120.1°
C11	C10	C15	118.2°	119.8°
C2	C	N	107.3°	108.0°
C2	C	C1	131.6°	126.0°
C12	C13	C14	120.4°	120.2°
C13	C12	H11	119.9°	119.9°
C12	C13	H13	119.8°	119.9°
C10	C9	N	120.9°	126.0°
C9	C10	C15	117.4°	120.1°
C9	N	C	110.9°	110.3°
C9	N	H1	124.5°	124.8°
N	C	C1	121.0°	126.0°
C	N	H1	124.5°	124.9°
C	C1	H2	109.5°	109.5°
C	C1	H3	109.5°	109.5°
C	C1	H4	109.5°	109.5°
C10	C15	C14	121.4°	119.8°
C10	C15	H12	119.3°	120.1°
C13	C14	C15	118.8°	120.0°
C13	C14	N1	120.8°	120.0°
C14	C13	H13	119.8°	119.9°
C15	C14	N1	120.3°	120.0°
C14	C15	H12	119.3°	120.1°
C14	N1	H14	109.5°	120.0°
C14	N1	H15	109.5°	120.0°
H2	C1	H3	109.5°	109.5°
H2	C1	H4	109.5°	109.4°
H3	C1	H4	109.5°	109.5°
H5	C4	H6	109.5°	109.2°
H9	C7	H10	109.5°	109.3°
H14	N1	H15	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C5	C4	H7	180.0°	180.0°
C5	C6	C7	H8	180.0°	180.0°
C6	C5	C4	C3	76.1°	15.1°
C5	C6	C7	C8	67.0°	45.7°
C6	C5	C4	H5	44.4°	105.3°
C6	C5	C4	H6	163.4°	135.5°
C5	C6	C7	H9	172.4°	165.8°
C5	C6	C7	H10	53.6°	74.6°
C4	C5	C6	C7	0.4°	10.5°
C5	C4	C3	H5	120.6°	120.4°
C5	C4	C3	H6	120.5°	120.4°
C5	C4	C3	O	114.8°	124.8°
C5	C4	C3	C2	65.9°	55.2°
C5	C4	H5	H6	118.4°	119.1°
C4	C5	C6	H8	179.6°	169.5°
C6	C7	C8	H9	120.6°	120.2°
C6	C7	C8	H10	120.6°	120.2°
C6	C7	C8	C2	53.1°	57.5°
C6	C7	C8	C9	127.6°	123.8°
C7	C6	C5	H7	179.6°	169.5°
C6	C7	H9	H10	118.1°	119.7°
CL	C11	C12	C10	179.5°	180.0°
CL	C11	C12	C13	179.5°	180.0°
CL	C11	C10	C9	3.5°	0.1°
CL	C11	C10	C15	178.9°	179.7°
CL	C11	C12	H11	0.5°	0.3°
C4	C3	O	C2	179.3°	180.0°
C4	C3	C2	C8	4.5°	59.7°
C4	C3	C2	C	172.9°	117.6°
C3	C4	H5	H6	118.3°	119.3°
C3	C4	C5	H7	103.9°	164.9°
C7	C8	C2	C3	2.0°	7.1°
C7	C8	C2	C9	179.4°	179.0°
C7	C8	C2	C	179.9°	175.1°
C7	C8	C9	C10	7.7°	4.5°
C7	C8	C9	N	179.7°	175.3°
C8	C7	C6	H8	113.0°	134.4°
C8	C7	H9	H10	118.1°	119.6°
O	C3	C2	C8	176.1°	120.3°
O	C3	C2	C	6.4°	62.4°
O	C3	C4	H5	124.7°	114.8°
O	C3	C4	H6	5.8°	4.4°
C3	C2	C8	C	177.9°	177.8°
C3	C2	C8	C9	177.4°	173.9°
C3	C2	C	N	178.0°	175.1°
C3	C2	C	C1	0.6°	5.2°
C2	C3	C4	H5	54.6°	65.1°
C2	C3	C4	H6	173.5°	175.6°
C2	C8	C9	C10	171.7°	176.6°
C2	C8	C9	N	0.9°	3.6°
C8	C2	C	N	0.1°	2.7°
C8	C2	C	C1	178.5°	177.1°
C2	C8	C7	H9	173.7°	177.6°
C2	C8	C7	H10	67.5°	62.8°
C8	C9	C10	C11	63.1°	64.6°
C9	C8	C2	C	0.5°	3.9°
C8	C9	C10	N	171.8°	179.8°
C8	C9	N	C	1.0°	2.0°
C8	C9	C10	C15	114.5°	115.0°
C8	C9	N	H1	179.0°	177.9°
C9	C8	C7	H9	7.0°	3.6°
C9	C8	C7	H10	111.8°	116.0°
C11	C12	C13	H11	180.0°	179.7°
C12	C11	C10	C9	177.0°	180.0°
C12	C11	C10	C15	0.6°	0.3°
C11	C12	C13	C14	0.1°	0.3°
C11	C12	C13	H13	179.9°	179.8°
C10	C11	C12	C13	0.0°	0.0°
C11	C10	C9	C15	177.6°	179.6°
C11	C10	C9	N	125.1°	115.2°
C11	C10	C15	C14	1.1°	0.3°
C10	C11	C12	H11	180.0°	179.7°
C11	C10	C15	H12	178.9°	179.7°
C2	C	N	C9	0.7°	0.5°
C2	C	N	C1	178.8°	179.7°
C2	C	N	H1	179.3°	179.5°
C2	C	C1	H2	90.9°	89.8°
C2	C	C1	H3	149.1°	30.3°
C2	C	C1	H4	29.1°	150.3°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.4°	0.3°
C12	C13	C14	N1	178.1°	179.7°
C10	C9	N	C	172.5°	178.1°
C9	C10	C15	C14	176.7°	180.0°
C10	C9	N	H1	7.5°	1.9°
C9	C10	C15	H12	3.3°	0.1°
C9	N	C	H1	180.0°	180.0°
C9	N	C	C1	178.0°	179.2°
N	C9	C10	C15	57.3°	65.2°
N	C	C1	H2	90.6°	89.9°
N	C	C1	H3	29.4°	150.0°
N	C	C1	H4	149.4°	30.0°
C1	C	N	H1	2.0°	0.8°
C	C1	H2	H3	120.0°	120.1°
C	C1	H2	H4	120.0°	120.0°
C	C1	H3	H4	120.0°	120.1°
C10	C15	C14	C13	1.0°	0.0°
C10	C15	C14	H12	180.0°	179.9°
C10	C15	C14	N1	177.5°	180.0°
C13	C14	C15	N1	178.5°	180.0°
C14	C13	C12	H11	179.9°	180.0°
C13	C14	C15	H12	179.0°	180.0°
C13	C14	N1	H14	180.0°	180.0°
C13	C14	N1	H15	60.0°	0.0°
C15	C14	C13	H13	179.6°	179.8°
C15	C14	N1	H14	1.6°	0.0°
C15	C14	N1	H15	121.6°	180.0°
N1	C14	C15	H12	2.5°	0.0°
N1	C14	C13	H13	1.9°	0.3°
C14	N1	H14	H15	120.0°	180.0°
H2	C1	H3	H4	120.0°	119.9°
H5	C4	C5	H7	135.6°	74.7°
H6	C4	C5	H7	16.6°	44.5°
H7	C5	C6	H8	0.4°	10.5°
H8	C6	C7	H9	7.6°	14.2°
H8	C6	C7	H10	126.4°	105.4°
H11	C12	C13	H13	0.1°	0.1°

Release date:	2022-06-08
Definition date:	2020-11-25
Last modified:	2022-06-03
Release status:	REL
Processing site:	PDBE
Derived from:	7B1T