36Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C3	doub	1.38Å	1.38Å	Aromatic
C2	C1	sing	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C1	C6	doub	1.38Å	1.38Å	Aromatic
C4	C7	sing	1.51Å	1.51Å
C4	C5	doub	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.53Å	1.52Å
C6	C5	sing	1.38Å	1.38Å	Aromatic
O11	C10	sing	1.43Å	1.43Å
N19	C18	doub	1.30Å	1.30Å	Aromatic
N19	C14	sing	1.36Å	1.36Å	Aromatic
N12	C8	sing	1.46Å	1.47Å
N12	C13	sing	1.38Å	1.39Å
C8	C10	sing	1.53Å	1.53Å
C18	N16	sing	1.36Å	1.36Å	Aromatic
C14	C13	doub	1.41Å	1.41Å	Aromatic
C14	C15	sing	1.41Å	1.41Å	Aromatic
C13	N22	sing	1.33Å	1.33Å	Aromatic
N16	C15	sing	1.37Å	1.37Å	Aromatic
C15	N20	doub	1.33Å	1.33Å	Aromatic
N22	C21	doub	1.32Å	1.32Å	Aromatic
N20	C21	sing	1.32Å	1.32Å	Aromatic
C5	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
N12	H8	sing	0.97Å	1.00Å
C21	H9	sing	1.08Å	1.08Å
C1	H10	sing	1.08Å	1.08Å
C2	H11	sing	1.08Å	1.08Å
C3	H12	sing	1.08Å	1.08Å
O11	H13	sing	0.97Å	0.95Å
N16	H14	sing	0.97Å	1.00Å
C18	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C2	C1	119.5°	120.0°
C2	C3	C4	120.3°	120.0°
C3	C2	H11	120.2°	120.0°
C2	C3	H12	119.8°	120.0°
C2	C1	C6	120.4°	120.0°
C2	C1	H10	119.8°	120.0°
C1	C2	H11	120.2°	120.0°
C3	C4	C7	119.7°	120.0°
C3	C4	C5	120.1°	120.0°
C4	C3	H12	119.9°	120.0°
C1	C6	C5	120.0°	120.0°
C1	C6	H2	120.0°	120.0°
C6	C1	H10	119.8°	120.0°
C7	C4	C5	120.1°	120.0°
C4	C7	C8	114.1°	109.5°
C4	C7	H3	108.3°	109.5°
C4	C7	H4	108.3°	109.4°
C4	C5	C6	119.7°	120.0°
C4	C5	H1	120.2°	120.0°
C7	C8	N12	109.3°	109.5°
C7	C8	C10	106.5°	109.5°
C8	C7	H3	108.3°	109.5°
C8	C7	H4	108.3°	109.5°
C7	C8	H5	110.1°	109.4°
C6	C5	H1	120.1°	120.0°
C5	C6	H2	120.0°	120.0°
O11	C10	C8	109.3°	109.5°
O11	C10	H6	109.5°	109.5°
O11	C10	H7	109.5°	109.4°
C10	O11	H13	109.5°	114.0°
C18	N19	C14	109.2°	109.4°
N19	C18	N16	110.4°	110.0°
N19	C18	H15	124.8°	125.0°
N19	C14	C13	134.8°	134.7°
N19	C14	C15	107.0°	107.1°
C8	N12	C13	120.9°	120.0°
N12	C8	C10	109.8°	109.5°
N12	C8	H5	111.0°	109.5°
C8	N12	H8	106.6°	120.0°
N12	C13	C14	120.7°	120.8°
N12	C13	N22	121.1°	120.8°
C13	N12	H8	106.5°	120.0°
C10	C8	H5	110.1°	109.4°
C8	C10	H6	109.5°	109.5°
C8	C10	H7	109.5°	109.5°
C18	N16	C15	107.1°	107.5°
C18	N16	H14	126.4°	126.3°
N16	C18	H15	124.8°	125.1°
C13	C14	C15	118.2°	118.1°
C14	C13	N22	118.2°	118.5°
C14	C15	N16	106.3°	106.0°
C14	C15	N20	119.0°	119.1°
C13	N22	C21	121.4°	121.2°
N16	C15	N20	134.7°	135.0°
C15	N16	H14	126.5°	126.2°
C15	N20	C21	120.8°	120.7°
N22	C21	N20	122.3°	122.5°
N22	C21	H9	118.9°	118.8°
N20	C21	H9	118.8°	118.8°
H3	C7	H4	109.5°	109.5°
H6	C10	H7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C2	C1	H11	180.0°	179.4°
C2	C3	C4	H12	180.0°	179.5°
C3	C2	C1	C6	0.4°	0.3°
C2	C3	C4	C7	179.4°	179.8°
C2	C3	C4	C5	0.6°	0.5°
C3	C2	C1	H10	179.6°	179.8°
C1	C2	C3	C4	0.5°	0.5°
C2	C1	C6	H10	180.0°	179.9°
C2	C1	C6	C5	0.4°	0.1°
C2	C1	C6	H2	179.6°	180.0°
C1	C2	C3	H12	179.6°	179.9°
C3	C4	C7	C5	178.8°	179.7°
C3	C4	C7	C8	101.3°	89.7°
C3	C4	C5	C6	0.6°	0.3°
C3	C4	C5	H1	179.4°	179.7°
C3	C4	C7	H3	138.1°	30.3°
C3	C4	C7	H4	19.4°	150.3°
C4	C3	C2	H11	179.5°	179.9°
C1	C6	C5	C4	0.5°	0.1°
C1	C6	C5	H2	180.0°	179.9°
C1	C6	C5	H1	179.5°	179.9°
C6	C1	C2	H11	179.6°	179.7°
C4	C7	C8	H3	120.7°	120.0°
C4	C7	C8	H4	120.7°	120.0°
C7	C4	C5	C6	179.4°	180.0°
C4	C7	C8	N12	81.2°	65.0°
C4	C7	C8	C10	160.2°	175.0°
C7	C4	C5	H1	0.6°	0.1°
C4	C7	H3	H4	117.9°	120.0°
C4	C7	C8	H5	41.0°	55.0°
C7	C4	C3	H12	0.7°	0.3°
C5	C4	C7	C8	79.9°	89.9°
C4	C5	C6	H1	180.0°	179.9°
C4	C5	C6	H2	179.4°	180.0°
C5	C4	C7	H3	40.7°	150.0°
C5	C4	C7	H4	159.4°	30.0°
C5	C4	C3	H12	179.5°	179.9°
C7	C8	C10	O11	40.8°	55.0°
C7	C8	N12	C10	116.5°	120.1°
C7	C8	N12	H5	121.6°	120.0°
C7	C8	N12	C13	179.1°	155.0°
C7	C8	C10	H5	119.3°	120.0°
C8	C7	H3	H4	117.9°	120.0°
C7	C8	C10	H6	160.8°	175.0°
C7	C8	C10	H7	79.1°	64.9°
C7	C8	N12	H8	59.3°	25.1°
C5	C6	C1	H10	179.6°	180.0°
O11	C10	C8	N12	159.1°	65.0°
O11	C10	C8	H6	120.0°	120.0°
O11	C10	C8	H7	120.0°	120.0°
O11	C10	C8	H5	78.5°	175.0°
O11	C10	H6	H7	120.1°	120.0°
N19	C18	N16	H15	180.0°	179.4°
C18	N19	C14	C13	179.9°	180.0°
C18	N19	C14	C15	0.0°	0.1°
N19	C18	N16	C15	0.1°	0.5°
N19	C18	N16	H14	179.9°	179.6°
N19	C14	C13	N12	0.3°	0.1°
C14	N19	C18	N16	0.1°	0.4°
N19	C14	C13	C15	180.0°	179.9°
N19	C14	C13	N22	180.0°	179.8°
N19	C14	C15	N16	0.0°	0.2°
N19	C14	C15	N20	180.0°	180.0°
C14	N19	C18	H15	179.9°	179.8°
C8	N12	C13	H8	121.6°	179.9°
N12	C8	C10	H5	122.4°	120.0°
C8	N12	C13	C14	167.6°	179.7°
C8	N12	C13	N22	12.1°	0.0°
N12	C8	C7	H3	158.1°	175.0°
N12	C8	C7	H4	39.5°	55.0°
N12	C8	C10	H6	80.9°	55.0°
N12	C8	C10	H7	39.1°	175.0°
C13	N12	C8	C10	64.5°	84.9°
N12	C13	C14	N22	179.7°	179.7°
N12	C13	C14	C15	179.7°	180.0°
N12	C13	N22	C21	179.6°	180.0°
C13	N12	C8	H5	57.4°	35.0°
C10	C8	C7	H3	39.6°	54.9°
C10	C8	C7	H4	79.1°	65.0°
C8	C10	H6	H7	120.1°	120.0°
C10	C8	N12	H8	57.1°	95.0°
C8	C10	O11	H13	180.0°	180.0°
C18	N16	C15	C14	0.0°	0.5°
C18	N16	C15	H14	180.0°	179.8°
C18	N16	C15	N20	179.9°	179.9°
C13	C14	C15	N16	180.0°	179.7°
C13	C14	C15	N20	0.0°	0.0°
C14	C13	N22	C21	0.1°	0.2°
C14	C13	N12	H8	46.0°	0.4°
C15	C14	C13	N22	0.0°	0.3°
C14	C15	N16	N20	180.0°	179.7°
C14	C15	N20	C21	0.1°	0.3°
C14	C15	N16	H14	179.9°	179.7°
C13	N22	C21	N20	0.2°	0.1°
N22	C13	N12	H8	133.7°	179.9°
C13	N22	C21	H9	179.8°	179.6°
N16	C15	N20	C21	179.9°	180.0°
C15	N16	C18	H15	179.9°	180.0°
C15	N20	C21	N22	0.2°	0.4°
C15	N20	C21	H9	179.8°	179.9°
N20	C15	N16	H14	0.1°	0.1°
N22	C21	N20	H9	180.0°	179.5°
H1	C5	C6	H2	0.5°	0.1°
H2	C6	C1	H10	0.4°	0.1°
H3	C7	C8	H5	79.7°	65.0°
H4	C7	C8	H5	161.7°	175.0°
H5	C8	C10	H6	41.5°	65.0°
H5	C8	C10	H7	161.6°	55.0°
H5	C8	N12	H8	179.0°	145.1°
H6	C10	O11	H13	60.0°	60.0°
H7	C10	O11	H13	60.0°	60.0°
H10	C1	C2	H11	0.4°	0.4°
H11	C2	C3	H12	0.4°	0.5°
H14	N16	C18	H15	0.1°	0.2°

Release date:	2015-09-23
Definition date:	2014-06-25
Last modified:	2015-09-18
Release status:	REL
Processing site:	RCSB
Derived from:	4QP3