DD4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C10	sing	1.55Å	1.53Å
C9	N2	sing	1.48Å	1.51Å
C9	C8	sing	1.51Å	1.50Å
C10	C11	sing	1.55Å	1.52Å
N2	C12	sing	1.47Å	1.51Å
C8	O	sing	1.34Å	1.34Å	Aromatic
C8	N	doub	1.31Å	1.29Å	Aromatic
O	N1	sing	1.21Å	1.42Å	Aromatic
N	C7	sing	1.35Å	1.39Å	Aromatic
C12	C11	sing	1.54Å	1.51Å
C11	O1	sing	1.43Å	1.43Å
N1	C7	doub	1.31Å	1.30Å	Aromatic
C7	C4	sing	1.48Å	1.47Å
C4	C5	doub	1.39Å	1.39Å	Aromatic
C4	C3	sing	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.37Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C6	F	sing	1.35Å	1.35Å
C6	C1	doub	1.39Å	1.38Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C1	C	sing	1.51Å	1.51Å
C5	H1	sing	1.08Å	1.08Å
N2	H2	sing	1.01Å	1.00Å
C9	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C3	H13	sing	1.08Å	1.08Å
C2	H14	sing	1.08Å	1.08Å
O1	H15	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C9	N2	104.7°	104.8°
C10	C9	C8	114.4°	110.4°
C9	C10	C11	106.2°	101.7°
C10	C9	H4	108.7°	110.4°
C9	C10	H5	110.3°	111.0°
C9	C10	H6	110.3°	111.0°
N2	C9	C8	111.1°	110.3°
C9	N2	C12	108.7°	108.6°
C9	N2	H2	109.6°	111.0°
N2	C9	H4	108.8°	110.4°
C9	C8	O	117.1°	126.5°
C9	C8	N	128.9°	126.4°
C8	C9	H4	109.0°	110.4°
C10	C11	C12	103.5°	103.0°
C10	C11	O1	109.6°	110.7°
C11	C10	H5	110.3°	111.0°
C11	C10	H6	110.3°	111.0°
C10	C11	H7	112.4°	110.7°
N2	C12	C11	104.6°	107.3°
C12	N2	H2	109.7°	111.0°
N2	C12	H8	110.7°	109.9°
N2	C12	H9	110.7°	109.9°
O	C8	N	113.7°	107.1°
C8	O	N1	106.0°	110.0°
C8	N	C7	102.6°	105.6°
O	N1	C7	103.4°	110.1°
N	C7	N1	114.4°	107.2°
N	C7	C4	123.1°	126.4°
C12	C11	O1	104.1°	110.7°
C12	C11	H7	112.5°	110.9°
C11	C12	H8	110.7°	109.8°
C11	C12	H9	110.7°	109.9°
O1	C11	H7	113.9°	110.6°
C11	O1	H15	109.5°	114.0°
N1	C7	C4	122.5°	126.4°
C7	C4	C5	120.2°	120.1°
C7	C4	C3	120.6°	120.1°
C5	C4	C3	118.8°	119.8°
C4	C5	C6	118.8°	119.9°
C4	C5	H1	120.6°	120.1°
C4	C3	C2	120.6°	119.9°
C4	C3	H13	119.7°	120.0°
C5	C6	F	118.9°	120.0°
C5	C6	C1	124.2°	120.1°
C6	C5	H1	120.6°	120.0°
C3	C2	C1	121.7°	120.1°
C2	C3	H13	119.7°	120.0°
C3	C2	H14	119.1°	120.0°
F	C6	C1	116.9°	119.9°
C6	C1	C2	115.9°	120.2°
C6	C1	C	123.8°	119.9°
C2	C1	C	120.3°	119.9°
C1	C2	H14	119.1°	119.9°
C1	C	H10	109.5°	109.5°
C1	C	H11	109.5°	109.4°
C1	C	H12	109.5°	109.4°
H5	C10	H6	109.5°	110.9°
H8	C12	H9	109.4°	110.0°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.5°	109.5°
H11	C	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C9	N2	C8	123.9°	118.8°
C10	C9	N2	H4	116.0°	118.9°
C10	C9	C8	H4	121.9°	122.4°
C9	C10	C11	H5	119.5°	118.1°
C9	C10	C11	H6	119.5°	118.1°
C10	C9	N2	C12	1.8°	24.1°
C10	C9	C8	O	157.2°	74.9°
C10	C9	C8	N	29.5°	105.0°
C9	C10	C11	C12	33.5°	35.6°
C9	C10	C11	O1	77.2°	154.1°
C10	C9	N2	H2	118.1°	98.2°
C9	C10	H5	H6	121.5°	123.8°
C9	C10	C11	H7	155.1°	82.9°
N2	C9	C8	H4	119.9°	122.3°
N2	C9	C10	C11	19.6°	37.1°
C9	N2	C12	H2	119.9°	122.3°
N2	C9	C8	O	39.0°	40.5°
N2	C9	C8	N	147.7°	139.6°
C9	N2	C12	C11	22.5°	1.0°
N2	C9	C10	H5	99.9°	155.2°
N2	C9	C10	H6	139.1°	81.0°
C9	N2	C12	H8	141.7°	120.4°
C9	N2	C12	H9	96.8°	118.4°
C8	C9	C10	C11	102.2°	155.9°
C8	C9	N2	C12	125.7°	143.0°
C9	C8	O	N	174.3°	179.9°
C9	C8	O	N1	172.7°	180.0°
C9	C8	N	C7	171.6°	180.0°
C8	C9	N2	H2	5.8°	20.7°
C8	C9	C10	H5	138.3°	86.0°
C8	C9	C10	H6	17.3°	37.8°
C10	C11	C12	N2	34.0°	22.2°
C10	C11	C12	O1	114.6°	118.4°
C10	C11	C12	H7	121.5°	118.4°
C10	C11	O1	H7	126.9°	123.1°
C11	C10	C9	H4	135.8°	81.7°
C11	C10	H5	H6	121.5°	123.9°
C10	C11	C12	H8	153.2°	97.1°
C10	C11	C12	H9	85.2°	141.7°
C10	C11	O1	H15	180.0°	180.0°
N2	C12	C11	H8	119.2°	119.4°
N2	C12	C11	H9	119.2°	119.5°
N2	C12	C11	O1	80.6°	140.6°
C12	N2	C9	H4	114.2°	94.7°
N2	C12	C11	H7	155.5°	96.2°
N2	C12	H8	H9	122.2°	121.2°
O	C8	N	C7	1.8°	0.1°
C8	O	N1	C7	0.6°	0.0°
O	C8	C9	H4	80.9°	162.7°
N	C8	O	N1	1.6°	0.1°
C8	N	C7	N1	1.4°	0.1°
C8	N	C7	C4	178.9°	180.0°
N	C8	C9	H4	92.3°	17.4°
O	N1	C7	N	0.5°	0.0°
O	N1	C7	C4	179.8°	180.0°
N	C7	N1	C4	179.7°	180.0°
N	C7	C4	C5	165.3°	179.9°
N	C7	C4	C3	7.3°	0.3°
C12	C11	O1	H7	122.9°	123.3°
C11	C12	N2	H2	97.4°	121.2°
C12	C11	C10	H5	86.0°	153.7°
C12	C11	C10	H6	153.0°	82.4°
C11	C12	H8	H9	122.3°	121.1°
C12	C11	O1	H15	69.8°	66.4°
O1	C11	C10	H5	163.3°	87.8°
O1	C11	C10	H6	42.3°	36.0°
O1	C11	C12	H8	38.6°	21.2°
O1	C11	C12	H9	160.1°	99.9°
N1	C7	C4	C5	15.0°	0.0°
N1	C7	C4	C3	172.4°	179.7°
C7	C4	C5	C3	172.7°	179.7°
C7	C4	C5	C6	171.0°	179.7°
C7	C4	C3	C2	172.3°	179.7°
C7	C4	C5	H1	9.0°	0.2°
C7	C4	C3	H13	7.7°	0.3°
C4	C5	C6	H1	180.0°	179.9°
C5	C4	C3	C2	0.4°	0.0°
C4	C5	C6	F	176.1°	180.0°
C4	C5	C6	C1	2.0°	0.0°
C5	C4	C3	H13	179.6°	180.0°
C3	C4	C5	C6	1.7°	0.0°
C4	C3	C2	H13	180.0°	180.0°
C4	C3	C2	C1	0.6°	0.0°
C3	C4	C5	H1	178.3°	179.9°
C4	C3	C2	H14	179.4°	180.0°
C5	C6	F	C1	178.2°	179.9°
C5	C6	C1	C2	1.0°	0.0°
C5	C6	C1	C	178.4°	179.9°
C3	C2	C1	C6	0.4°	0.0°
C3	C2	C1	H14	180.0°	180.0°
C3	C2	C1	C	179.7°	179.9°
F	C6	C1	C2	177.2°	180.0°
F	C6	C1	C	3.5°	0.1°
F	C6	C5	H1	3.9°	0.0°
C6	C1	C2	C	179.3°	179.9°
C1	C6	C5	H1	178.0°	179.9°
C6	C1	C	H10	89.6°	90.0°
C6	C1	C	H11	150.4°	150.0°
C6	C1	C	H12	30.4°	30.1°
C6	C1	C2	H14	179.6°	180.0°
C2	C1	C	H10	89.7°	90.0°
C2	C1	C	H11	30.3°	30.1°
C2	C1	C	H12	150.3°	150.0°
C1	C2	C3	H13	179.3°	180.0°
C1	C	H10	H11	120.0°	119.9°
C1	C	H10	H12	120.0°	120.0°
C1	C	H11	H12	120.0°	119.9°
C	C1	C2	H14	0.2°	0.1°
H2	N2	C9	H4	125.9°	142.9°
H2	N2	C12	H8	21.9°	1.9°
H2	N2	C12	H9	143.4°	119.3°
H4	C9	C10	H5	16.3°	36.4°
H4	C9	C10	H6	104.7°	160.2°
H5	C10	C11	H7	35.6°	35.2°
H6	C10	C11	H7	85.4°	159.0°
H7	C11	C12	H8	85.2°	144.4°
H7	C11	C12	H9	36.3°	23.3°
H7	C11	O1	H15	53.1°	56.9°
H10	C	H11	H12	120.0°	120.1°
H13	C3	C2	H14	0.7°	0.0°

Release date:	2020-04-22
Definition date:	2017-10-23
Last modified:	2020-04-17
Release status:	REL
Processing site:	RCSB
Derived from:	5QBR